mol,CID,Class,Model,pIC50,MW,AlogP,HBA,HBD,RB,HeavyAtomCount,ChiralCenterCount,ChiralCenterCountAllPossible,RingCount,PSA,Estate,MR,Polar,sLi_Key,ssBe_Key,ssssBem_Key,sBH2_Key,ssBH_Key,sssB_Key,ssssBm_Key,sCH3_Key,dCH2_Key,ssCH2_Key,tCH_Key,dsCH_Key,aaCH_Key,sssCH_Key,ddC_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,ddsN_Key,aasN_Key,ssssN_Key,daaN_Key,sOH_Key,dO_Key,ssO_Key,aaO_Key,aOm_Key,sOm_Key,sF_Key,sSiH3_Key,ssSiH2_Key,sssSiH_Key,ssssSi_Key,sPH2_Key,ssPH_Key,sssP_Key,dsssP_Key,ddsP_Key,sssssP_Key,sSH_Key,dS_Key,ssS_Key,aaS_Key,dssS_Key,ddssS_Key,ssssssS_Key,Sm_Key,sCl_Key,sGeH3_Key,ssGeH2_Key,sssGeH_Key,ssssGe_Key,sAsH2_Key,ssAsH_Key,sssAs_Key,dsssAs_Key,ddsAs_Key,sssssAs_Key,sSeH_Key,dSe_Key,ssSe_Key,aaSe_Key,dssSe_Key,ssssssSe_Key,ddssSe_Key,sBr_Key,sSnH3_Key,ssSnH2_Key,sssSnH_Key,ssssSn_Key,sI_Key,sPbH3_Key,ssPbH2_Key,sssPbH_Key,ssssPb_Key,sLi_Cnt,ssBe_Cnt,ssssBem_Cnt,sBH2_Cnt,ssBH_Cnt,sssB_Cnt,ssssBm_Cnt,sCH3_Cnt,dCH2_Cnt,ssCH2_Cnt,tCH_Cnt,dsCH_Cnt,aaCH_Cnt,sssCH_Cnt,ddC_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,ddsN_Cnt,aasN_Cnt,ssssN_Cnt,daaN_Cnt,sOH_Cnt,dO_Cnt,ssO_Cnt,aaO_Cnt,aOm_Cnt,sOm_Cnt,sF_Cnt,sSiH3_Cnt,ssSiH2_Cnt,sssSiH_Cnt,ssssSi_Cnt,sPH2_Cnt,ssPH_Cnt,sssP_Cnt,dsssP_Cnt,ddsP_Cnt,sssssP_Cnt,sSH_Cnt,dS_Cnt,ssS_Cnt,aaS_Cnt,dssS_Cnt,ddssS_Cnt,ssssssS_Cnt,Sm_Cnt,sCl_Cnt,sGeH3_Cnt,ssGeH2_Cnt,sssGeH_Cnt,ssssGe_Cnt,sAsH2_Cnt,ssAsH_Cnt,sssAs_Cnt,dsssAs_Cnt,ddsAs_Cnt,sssssAs_Cnt,sSeH_Cnt,dSe_Cnt,ssSe_Cnt,aaSe_Cnt,dssSe_Cnt,ssssssSe_Cnt,ddssSe_Cnt,sBr_Cnt,sSnH3_Cnt,ssSnH2_Cnt,sssSnH_Cnt,ssssSn_Cnt,sI_Cnt,sPbH3_Cnt,ssPbH2_Cnt,sssPbH_Cnt,ssssPb_Cnt,sLi_Sum,ssBe_Sum,ssssBem_Sum,sBH2_Sum,ssBH_Sum,sssB_Sum,ssssBm_Sum,sCH3_Sum,dCH2_Sum,ssCH2_Sum,tCH_Sum,dsCH_Sum,aaCH_Sum,sssCH_Sum,ddC_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,ddsN_Sum,aasN_Sum,ssssN_Sum,daaN_Sum,sOH_Sum,dO_Sum,ssO_Sum,aaO_Sum,aOm_Sum,sOm_Sum,sF_Sum,sSiH3_Sum,ssSiH2_Sum,sssSiH_Sum,ssssSi_Sum,sPH2_Sum,ssPH_Sum,sssP_Sum,dsssP_Sum,ddsP_Sum,sssssP_Sum,sSH_Sum,dS_Sum,ssS_Sum,aaS_Sum,dssS_Sum,ddssS_Sum,ssssssS_Sum,Sm_Sum,sCl_Sum,sGeH3_Sum,ssGeH2_Sum,sssGeH_Sum,ssssGe_Sum,sAsH2_Sum,ssAsH_Sum,sssAs_Sum,dsssAs_Sum,ddsAs_Sum,sssssAs_Sum,sSeH_Sum,dSe_Sum,ssSe_Sum,aaSe_Sum,dssSe_Sum,ssssssSe_Sum,ddssSe_Sum,sBr_Sum,sSnH3_Sum,ssSnH2_Sum,sssSnH_Sum,ssssSn_Sum,sI_Sum,sPbH3_Sum,ssPbH2_Sum,sssPbH_Sum,ssssPb_Sum,sLi_Avg,ssBe_Avg,ssssBem_Avg,sBH2_Avg,ssBH_Avg,sssB_Avg,ssssBm_Avg,sCH3_Avg,dCH2_Avg,ssCH2_Avg,tCH_Avg,dsCH_Avg,aaCH_Avg,sssCH_Avg,ddC_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,ddsN_Avg,aasN_Avg,ssssN_Avg,daaN_Avg,sOH_Avg,dO_Avg,ssO_Avg,aaO_Avg,aOm_Avg,sOm_Avg,sF_Avg,sSiH3_Avg,ssSiH2_Avg,sssSiH_Avg,ssssSi_Avg,sPH2_Avg,ssPH_Avg,sssP_Avg,dsssP_Avg,ddsP_Avg,sssssP_Avg,sSH_Avg,dS_Avg,ssS_Avg,aaS_Avg,dssS_Avg,ddssS_Avg,ssssssS_Avg,Sm_Avg,sCl_Avg,sGeH3_Avg,ssGeH2_Avg,sssGeH_Avg,ssssGe_Avg,sAsH2_Avg,ssAsH_Avg,sssAs_Avg,dsssAs_Avg,ddsAs_Avg,sssssAs_Avg,sSeH_Avg,dSe_Avg,ssSe_Avg,aaSe_Avg,dssSe_Avg,ssssssSe_Avg,ddssSe_Avg,sBr_Avg,sSnH3_Avg,ssSnH2_Avg,sssSnH_Avg,ssssSn_Avg,sI_Avg,sPbH3_Avg,ssPbH2_Avg,sssPbH_Avg,ssssPb_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..P (STD(N P)),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..Br (STD(N Br)),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..P (STD(O P)),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..Br (STD(O Br)),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..P (STD(S P)),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 S..Br (STD(S Br)),Sum of topological distances between S..I (STD(S I)),Sum of topological distances between P..P (STD(P P)),Sum of topological distances between P..F (STD(P F)),Sum of topological distances between P..Cl (STD(P Cl)),Sum of topological distances between P..Br (STD(P Br)),Sum of topological distances between P..I (STD(P I)),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..Br (STD(F Br)),Sum of topological distances between F..I (STD(F I)),Sum of topological distances between Cl..Cl (STD(Cl Cl)),Sum of topological distances between Cl..Br (STD(Cl Br)),Sum of topological distances between Cl..I (STD(Cl I)),Sum of topological distances between Br..Br (STD(Br Br)),Sum of topological distances between Br..I (STD(Br I)),Sum of topological distances between I..I (STD(I I)),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 8 (RNGCNT8),Ring Count 9 (RNGCNT9),Ring Count 10 (RNGCNT10),Ring Count 11 (RNGCNT11),Ring Count 12 (RNGCNT12),Ring Count 13 (RNGCNT13),Ring Count 14 (RNGCNT14),Ring Count 15 (RNGCNT15),Ring Count 16 (RNGCNT16),Ring Count 17 (RNGCNT17),Ring Count 18 (RNGCNT18),Ring Count 19 (RNGCNT19),Ring Count 20 (RNGCNT20),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),MR2 (MR2),MR3 (MR3),MR4 (MR4),MR5 (MR5),MR6 (MR6),MR7 (MR7),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
O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,BACE_410,1,Test,8.0,417.54321,4.3969998,3,2,6,31,0,1,4,77.239998,65.001999,125.6651,56.563,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,8,2,0,0,1,5,2,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.0627003,0,16.807699,0,0.0,30.348801,4.0303998,0,0.0,1.817,12.2622,4.4310999,0.0,0.0,10.0304,0.0,0,6.0907001,0.0,0.0,0,0.0,6.6216002,0.0,0,0.0,0,0,0.0,17.543501,8.6341,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5314002,0,2.8013,0,0.0,3.7936001,2.0151999,0,0.0,1.817,2.4524,2.2156,0.0,0.0,10.0304,0.0,0,6.0907001,0.0,0.0,0,0.0,6.6216002,0.0,0,0.0,0,0,0.0,17.543501,8.6341,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,162,366.0,189,379.0,49,22.769625,1.9578947,2.0844479,0.20956659,3036,6.5290322,29.513546,22,3.0998755,0.24975881,236.8206,121.46336,162.9478,65.5,13235,19692.0,34.809574,10,13992,30631.0,195.87097,140,1732,149,25.589067,5.637949,1.5975465,881,406,13.096774,2.1061394,18.357204,11.116223,8.6612072,6.2627664,4.2552414,2.3166466,0.59216785,0.32694772,0.18428101,0.1026683,0.055990014,0.029324641,2430.2666,194.9911,5.5806408,1260,0.98084319,6.0,3.7777779,1.75,1.8311111,1.125,0.72897959,0.4861111,0.38170823,0.25687501,0.18579736,0.17647059,0.080378249,0.035714287,0.043597884,0.026785715,0.018224489,0.013503087,0.011566916,0.0082862899,0.0066356203,0.41452751,15006,71.109177,121.46336,92.776642,0,0,15.75,14,41,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2506.5833,2507.78,2506.7849,2815.7122,2896.8755,1.5311029,1.5304077,1.5309885,1.3758034,1.3402227,17,9,0.8888889,1.2549391,21.794317,15.00804,13.499311,11.44945,8.9846115,6.0342388,21.794317,15.00804,13.499311,11.44945,8.9846115,6.0342388,0.70304251,0.44141296,0.28721938,0.18769589,0.11821857,0.076382771,4.2876196,274.13937,24.134949,11.421457,9.7959185,8.8921385,0.58206606,0.33997399,0.17334992,0.097365804,65.0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,23,4,3,0.75,1.3333334,43,-20,0.7096774,-1.8181819,0.13636364,541.90253,0.0,0,0,0,0,0,0,541.90253,57.205341,81.493027,75.472099,0.0,11.161491,0.0,4.2982249,0.0,7.0262613,305.24609,10.004236,37.570381,9.4417677,0.0,0.0,53.205711,56.621891,195.71928,134.22525,37.133846,0.0,7.9801702,0.0,0.0,410
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C,BACE_390,1,Test,8.0132284,599.78278,5.0064001,5,3,6,44,0,3,6,110.06,93.334999,160.1152,76.435997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,11,0,0,9,3,0,0,2,6,0,2,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.8778,0,33.484299,0,0.0,36.682201,5.1004,0,0.0,2.5414,17.164499,0.0,3.6245999,0.0,0.0,5.6322999,0,6.2521,0.0,0.0,0,0.0,7.4969001,0.0,0,3.6299,0,0,18.8179,34.717899,9.8838997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.2926002,0,3.0439999,0,0.0,4.0757999,1.7000999,0,0.0,1.2707,2.8606999,0.0,1.8123,0.0,0.0,5.6322999,0,6.2521,0.0,0.0,0,0.0,7.4969001,0.0,0,3.6299,0,0,18.8179,17.3589,9.8838997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,242,523.0,284,540.0,73,32.591469,1.9555556,2.097435,0.17516528,6988,7.3868923,38.250046,36,3.0287108,0.19315994,3817.9917,209.49794,252.80154,94.0,30740,44536.0,44.652893,16,33137,68790.0,317.63635,224,4120,206,49.240131,6.4785366,2.128917,1318,600,13.636364,1.7768595,26.350113,16.34317,14.473924,8.959136,7.1299896,4.7639694,0.59886622,0.33353409,0.20102671,0.10180837,0.059416581,0.034273162,5289.6406,494.51163,5.7341175,63840,1.0006022,12.0,4.6666665,3.5625,3.1066666,1.6805556,1.5820408,1.0486112,0.77198285,0.5625,0.429548,0.24489796,0.06666667,0.04880137,0.041422222,0.021006944,0.01929318,0.01278794,0.010872998,0.0087890625,0.0068182219,0.47453836,36884,111.48768,209.49794,130.72243,0,0,22.5,40,100,0,0,0,0,0,0,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6046.3213,6051.4678,6047.1958,7388.729,7740.0093,1.3061155,1.3049642,1.305923,1.0683089,1.0199844,17,9,0.8888889,1.1344951,30.898766,21.056194,20.64669,15.582163,13.486778,10.131315,30.898766,21.056194,20.64669,15.582163,13.023391,10.131315,0.7022447,0.42971826,0.28675959,0.17707004,0.11227061,0.07288716,5.0577836,480.10724,33.884216,15.48,13.571777,11.921082,0.59640151,0.32934666,0.17590153,0.10201222,93.333336,0,1,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,44,49,33,37,6,2,0.33333334,3.0,72,-35,0.75,-2.121212,0.060606062,781.91345,1.7809315,0,0,0,0,0,0,780.13251,93.494881,71.463776,117.4222,31.595757,12.641653,0.0,0.0,0.0,7.4070859,447.88812,27.87048,35.876671,16.22077,0.0,0.0,65.23716,52.57518,373.02032,127.50254,28.755558,7.4070859,15.87979,6.9041042,24.663788,390
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2occn2)CC12CCC2)CC(C)(C)C,BACE_389,1,Test,8.0177288,563.70758,2.0718999,7,3,12,41,0,3,5,123.32,88.167999,152.9953,69.316002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,8,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.6269,0,22.993999,0,0.0,29.9909,4.9716001,0,0.0,1.4207,15.2094,0.0,3.5943,0.0,0.0,5.5560999,0,6.0974002,0.0,0.0,0,0.0,13.3208,0.0,0,0.0,0,0,18.410801,17.391899,18.0839,7.3909001,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9067001,0,2.8742001,0,0.0,3.7488999,1.6572,0,0.0,1.4207,2.5349,0.0,1.7970999,0.0,0.0,5.5560999,0,6.0974002,0.0,0.0,0,0.0,6.6603999,0.0,0,0.0,0,0,18.410801,17.391899,9.0419998,7.3909001,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,523.0,256,518.0,61,29.701097,1.921875,2.0635276,0.18349057,6057,7.3865852,36.482201,31,3.0396113,0.2072507,5329.4448,183.49689,232.45326,89.0,26162,39969.0,47.840572,14,27636,63692.0,295.46341,206,3668,192,44.11182,5.5472836,2.1291182,1201,555,13.536586,1.8143961,24.55969,14.593542,12.812159,7.5191956,5.9696283,3.9879074,0.59901685,0.32430094,0.19711013,0.096399941,0.057400271,0.031903259,5201.2808,420.56161,5.9673314,4200,0.97290283,11.0,4.0,3.1527777,2.5433333,1.3055556,1.2971429,0.84980869,0.71453768,0.58031636,0.42343229,0.24444444,0.063492067,0.051684882,0.039128207,0.019781144,0.02058957,0.01307398,0.011164651,0.0089279441,0.0066161295,0.47228688,31910,99.127815,183.49689,123.56972,0,0,22.0,45,137,0,0,0,0,0,0,82,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5264.2617,5268.2012,5265.0073,6423.2212,6714.5889,1.3900549,1.388998,1.3898613,1.1465687,1.0981841,17,9,0.8888889,1.2138039,29.036959,19.627872,18.906891,13.747616,11.6815,9.0508852,29.036959,19.627872,18.906891,13.747616,11.218113,8.5593033,0.70821851,0.43617496,0.29087526,0.17625149,0.11218113,0.07132753,4.9464984,416.74887,32.395061,15.328798,15.522709,12.111643,0.58638209,0.31976753,0.17617762,0.099730581,88.166664,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,24,26,5,3,0.60000002,1.6666666,49,-23,0.58536583,-1.9166666,0.125,740.07721,1.7809315,0,0,0,0,0,0,738.29626,93.216339,47.399673,137.00459,51.66293,9.895092,0.0,0.0,0.0,7.4070859,393.49149,46.937168,24.717337,18.883535,0.0,0.0,48.077168,45.445873,271.68994,171.68733,57.375587,7.4070859,23.19236,0.0,24.663788,389
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ncccc2)CC12CCC2)CC(C)(C)C,BACE_387,1,Test,8.031517,573.74548,3.2281001,6,3,12,42,0,3,5,110.18,88.667999,161.21449,73.608002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,10,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.7071,0,23.238899,0,0.0,38.9846,5.0969,0,0.0,1.4647,16.312799,0.0,3.6224,0.0,0.0,5.5994,0,6.1774001,0.0,0.0,0,0.0,13.8927,0.0,0,0.0,0,0,18.5641,17.540899,18.188499,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9267998,0,2.9049001,0,0.0,3.8985,1.699,0,0.0,1.4647,2.7188001,0.0,1.8112,0.0,0.0,5.5994,0,6.1774001,0.0,0.0,0,0.0,6.9464002,0.0,0,0.0,0,0,18.5641,17.540899,9.0943003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,224,505.0,260,506.0,64,30.394243,1.9236641,2.0619919,0.18138623,6497,7.545877,37.2276,31,3.1625855,0.20688148,6061.5791,189.54393,240.04999,90.0,27994,41549.0,50.095238,14,29532,64442.0,309.38095,215,3964,222,41.332035,5.5970058,2.1123474,1282,593,14.119047,1.9342403,25.306143,15.109057,13.189879,7.8005838,6.2851491,4.0257158,0.6025272,0.32845777,0.19984666,0.098741569,0.057661917,0.032997668,5555.4858,438.97827,6.1060777,5040,0.98537332,11.0,4.0,3.3125,2.4844444,1.375,1.317551,0.87152779,0.71882087,0.58562499,0.43362921,0.23913044,0.0625,0.051757813,0.037643097,0.020220589,0.020270016,0.013007877,0.011058782,0.0087406719,0.0064720777,0.46432927,34977,101.70835,189.54393,125.66147,0,0,22.0,45,106,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5639.1011,5643.1694,5639.8306,6766.0088,7054.9424,1.3892031,1.3881817,1.3890246,1.1629092,1.1163937,18,9,1.0,1.2114812,29.744066,20.127872,19.260445,13.997616,12.435628,8.7446985,29.744066,20.127872,19.260445,13.997616,11.972239,8.7446985,0.70819205,0.43756247,0.29182491,0.17718501,0.11402133,0.071677856,5.0176229,429.44461,33.365784,16.015625,15.234375,12.723187,0.58432537,0.31810638,0.17539422,0.099589124,88.666664,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,46,25,27,5,3,0.60000002,1.6666666,51,-24,0.59523809,-1.92,0.12,764.54871,1.7809315,0,0,0,0,0,0,762.76776,93.216339,73.139664,119.21857,31.595757,9.895092,0.0,4.2982249,0.0,7.4070859,425.77795,38.175629,34.159103,9.4417677,0.0,0.0,65.23716,54.025871,282.61185,197.35013,35.307796,7.4070859,16.168497,0.0,24.663788,387
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C,BACE_383,1,Test,8.0457573,511.65619,2.1470001,3,3,9,36,1,3,5,116.63,81.084999,133.7312,63.139,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,8,3,0,0,1,4,2,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.5686998,0,15.526,0,0.0,30.7418,5.4541001,0,0.0,1.2452,9.3703003,4.7119002,0.0,0.0,0.0,5.2891998,0,6.0476999,0.0,0.0,0,0.0,0.0,3.1803999,0,4.0661998,0,0,17.4932,51.884499,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6977999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2842999,0,2.5876999,0,0.0,3.8427,1.818,0,0.0,1.2452,2.3426001,2.3559,0.0,0.0,0.0,5.2891998,0,6.0476999,0.0,0.0,0,0.0,0.0,3.1803999,0,4.0661998,0,0,17.4932,17.2948,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6977999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,198,449.02368,238,397.92307,64,26.353144,1.92,2.0793009,0.19479768,3955,6.2777777,32.429398,30,2.6734166,0.20021719,2715.9319,158.72192,193.4512,76.666664,17372,25544.77,35.333332,14,18525,39793.922,219.72223,154,2366,149,48.734528,6.5898905,5.2589636,854,390,10.833333,1.537037,21.151443,13.339611,10.785117,8.2005577,5.6475801,4.0425563,0.58754009,0.33349028,0.18279859,0.10380454,0.0564758,0.030625427,3243.6157,296.83945,4.6261263,3420,1.0004709,8.5,4.9444447,3.0763888,2.8205554,1.8647223,1.1813605,0.6423611,0.56388575,0.46064815,0.32149982,0.21250001,0.088293649,0.048068576,0.045492832,0.030076165,0.020023059,0.011895576,0.011056583,0.0090323165,0.0068404218,0.47643876,17888,88.949669,158.72192,115.98194,0,0,18.777779,36,92,22,0,0,0,0,0,41,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3154.6177,3246.3455,3155.0881,4112.4429,4254.104,1.6185335,1.5753129,1.6182954,1.2521601,1.2092972,13,7,0.85714287,1.2909838,25.699018,18.084303,17.67436,15.024504,11.416211,9.5343256,25.449018,17.263189,16.327398,13.331883,10.644335,8.4171076,0.70691717,0.43157971,0.27673557,0.17541952,0.10644335,0.066802442,4.4750457,365.57047,28.043972,13.236393,9.5843697,10.31114,0.5959987,0.35437173,0.18349461,0.11130807,82.138885,1,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,36,40,22,27,5,0,0.0,0.0,54,-27,0.6111111,-2.4545455,0.0,612.45929,17.859137,0,0,0,0,0,0,594.60016,61.439693,76.928642,113.07536,27.000101,6.659215,0.0,0.0,0.0,0.0,327.35626,18.118513,17.938335,6.7790017,33.175568,0.0,42.899986,41.086876,256.39438,137.81473,17.708305,0.0,15.87979,0.0,24.663788,383
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C,BACE_380,1,Test,8.0555172,502.61639,2.7571001,4,4,9,36,0,2,3,98.529999,90.334999,134.17751,60.409,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,7,2,0,0,2,5,0,2,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,2,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.318199,0,16.806601,0,0.0,26.385401,2.3037,0,0.0,3.9507999,9.5974998,0.0,3.5939,0.0,0.0,5.5668998,0,5.7641001,0.0,0.0,0,5.8621998,0.0,0.0,0,0.0,0,0,31.831301,16.4799,0.0,0.0,0.0,0.0,34.792198,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8295999,0,2.8011,0,0.0,3.7693,1.1519001,0,0.0,1.9754,1.9195,0.0,1.7969,0.0,0.0,5.5668998,0,5.7641001,0.0,0.0,0,5.8621998,0.0,0.0,0,0.0,0,0,15.9156,16.4799,0.0,0.0,0.0,0.0,17.396099,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,186,487.0,214,441.0,57,23.750454,1.7560976,1.9342793,0.20519371,4121,6.5412698,32.585518,24,2.814733,0.20854449,35591.633,153.46065,194.92238,79.5,16978,28746.0,38.166668,13,17000,47860.0,228.94444,159,2518,144,52.92646,5.7248769,2.3667891,852,413,11.472222,1.6126543,21.521961,12.470508,10.949183,7.1454806,5.0284305,3.1102605,0.59783226,0.32817125,0.19907606,0.10826486,0.061322324,0.034946747,3616.1667,169.8231,5.34232,216,0.98451376,11.5,4.6666665,2.875,2.0844445,2.0208333,1.1583673,0.88715279,0.7515747,0.4325,0.38414446,0.30263159,0.084848486,0.050438598,0.037222221,0.035453215,0.018989628,0.015295737,0.01391805,0.0086500002,0.0083509665,0.56744754,19322,84.93129,153.46065,106.46859,0,0,20.75,18,50,0,0,54,0,0,0,26,0,0,58,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3585.4941,3589.4302,3583.5032,4377.0645,4610.7563,1.9325483,1.9306129,1.9332436,1.6031355,1.5286633,14,7,1.0,1.693797,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,0.73638505,0.44509661,0.30118617,0.18230255,0.11837897,0.073534705,4.3281536,339.41119,30.424158,13.294972,11.666884,11.235787,0.59287918,0.32346088,0.16334568,0.093620263,90.333336,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,38,18,18,3,3,1.0,1.0,33,-15,0.5,-1.6666666,0.16666667,670.20667,23.105251,0,0,0,0,0,0,647.10138,74.772453,51.755684,95.412354,21.32432,19.802479,11.360349,0.0,0.0,35.550434,360.22858,18.41943,43.13488,35.550434,0.0,11.863713,56.657166,35.977074,288.07382,108.20742,23.302103,7.9801702,16.376654,0.0,24.663788,380
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C,BACE_370,1,Test,8.0969105,577.71429,2.5322001,4,3,11,41,0,3,5,125.86,95.085999,154.9337,73.804001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,12,2,0,0,1,6,2,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.1684,0,11.8481,0,0.0,45.431801,2.4340999,0,0.0,1.1619999,14.092,4.4452,0.0,0.0,0.0,5.0240998,0,5.9991999,0.0,0.0,0,0.0,0.0,2.9847,0,3.4000001,0,0,17.7563,51.238701,8.0480003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8606,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0560999,0,2.3696001,0,0.0,3.786,1.2171,0,0.0,1.1619999,2.3487,2.2226,0.0,0.0,0.0,5.0240998,0,5.9991999,0.0,0.0,0,0.0,0.0,2.9847,0,3.4000001,0,0,17.7563,17.079599,8.0480003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8606,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,537.02368,262,478.92307,70,29.531199,1.8996139,2.0549943,0.18401764,6021,7.3426828,36.467312,31,3.1025624,0.20709996,11444.587,186.00333,232.16974,87.666664,26036,40377.23,48.529446,15,27530,65961.305,293.70731,202,3760,241,52.553196,6.7078595,5.3412948,1211,558,13.609756,2.0773349,23.877529,14.385323,11.215734,8.3369026,5.7404909,3.8033421,0.58237875,0.31967384,0.17254975,0.095826462,0.051254384,0.027965751,5082.8364,410.9845,5.7989602,5796,0.95902151,9.5,4.8888888,3.4791667,2.9594445,2.0908334,1.2654421,0.5642361,0.63568437,0.58438271,0.39476174,0.21111111,0.075213678,0.04970238,0.044840068,0.032166667,0.019772533,0.0094039356,0.011152358,0.009275916,0.0062660594,0.46263865,31850,100.96681,186.00333,131.73428,0,0,21.777779,37,131,19,0,0,0,0,0,92,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4889.0479,4970.3862,4889.8208,6291.9663,6555.2856,1.4989188,1.4759945,1.4986855,1.1747931,1.1269298,17,9,0.8888889,1.2226419,29.39769,20.516155,19.533955,16.584436,13.172856,10.056388,29.14769,19.69504,18.20993,15.466925,12.252986,8.9696894,0.71091926,0.43766755,0.28015277,0.17778075,0.10940166,0.06847091,4.8782859,423.45789,32.880268,14.728774,12.07809,11.811855,0.58707899,0.3486605,0.18416849,0.10812739,94.638885,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,24,29,5,0,0.0,0.0,58,-29,0.58536583,-2.4166667,0.0,690.29327,1.7809315,0,0,0,0,0,0,688.51233,70.805931,111.24863,113.07536,20.673861,11.951725,9.7495518,4.2982249,0.0,0.0,348.48999,27.87048,17.938335,6.7790017,33.175568,0.0,70.365707,47.941147,164.03026,252.76807,28.65097,0.23015898,15.87979,0.0,24.663788,370
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)(=O)=O,BACE_368,1,Test,8.0969105,616.67102,3.95,3,3,11,43,1,3,5,122.62,115.836,152.78819,72.18,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,6,0,0,12,2,0,0,1,6,2,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,3,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4863,0,12.5484,0,0.0,40.6469,1.9122,0,0.0,0.92400002,10.3895,3.9518001,-3.8898001,0.0,0.0,4.5960002,0,5.7374001,0.0,0.0,0,0.0,0.0,0.0,0,3.5455,0,0,17.448601,49.101002,7.4808998,0.0,0.0,0.0,47.2943,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.2402,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.4863,0,2.0913999,0,0.0,3.3872001,0.95609999,0,0.0,0.92400002,1.7316,1.9759001,-3.8898001,0.0,0.0,4.5960002,0,5.7374001,0.0,0.0,0,0.0,0.0,0.0,0,3.5455,0,0,17.448601,16.367001,7.4808998,0.0,0.0,0.0,15.7648,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.2402,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,232,677.02368,272,552.0769,73,30.512028,1.8695652,2.0331414,0.1810358,6950,7.6965671,37.952271,33,3.0843294,0.20721181,32588.811,198.07405,247.65857,95.666664,29903,52460.078,52.959438,16,31519,96182.695,323.25583,221,4397,227,81.164291,6.6183772,5.695735,1280,593,13.790698,2.1406167,23.771315,14.595648,11.299315,7.9922233,5.5769482,3.7582047,0.55282128,0.31054571,0.16375819,0.091864638,0.050242778,0.027233368,5886.793,454.80658,6.2868185,6840,0.93163711,11.5,5.1111112,3.7291667,3.1005554,1.888889,1.4163718,0.66496599,0.67422527,0.61438268,0.3941516,0.24468085,0.074074075,0.051084474,0.044293649,0.027777778,0.021790337,0.010555016,0.011237088,0.009308829,0.0058828597,0.49480209,38486,106.28675,198.07405,137.77002,0,0,24.777779,20,90,19,0,96,0,0,0,58,18,0,210,0,0,0,0,0,48,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5626.96,5733.5718,5623.4429,7448.6318,7780.4761,1.4852101,1.4596226,1.4857522,1.1361678,1.0886433,17,9,0.8888889,1.2089257,31.027445,21.284357,21.329632,16.247694,13.187455,10.477577,30.777445,20.430803,20.020464,15.429749,12.383763,9.3747292,0.71575457,0.43469796,0.29015163,0.17735344,0.11156543,0.070486687,4.9954381,449.03989,34.652401,15.038876,12.800067,12.119375,0.59545958,0.33349937,0.17392746,0.10487889,115.38889,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,43,47,25,30,5,0,0.0,0.0,60,-30,0.58139533,-2.4000001,0.0,679.07861,1.7809315,0,0,0,0,0,0,677.29767,50.863785,111.64922,113.07536,19.376854,68.653397,5.0651884,4.2982249,0.0,0.0,306.09659,18.118513,17.938335,15.23396,87.850845,0.0,78.945702,39.361153,112.60794,234.70734,31.704149,0.0,16.510536,0.0,26.100143,368
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1,BACE_363,1,Test,8.1549015,606.57391,2.9077001,5,3,11,40,0,4,3,140.64,131.50101,127.0975,55.391998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,3,4,0,0,0,6,0,3,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,2,1,1,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.5801,0,9.3465004,0,0.0,8.6475,-1.1357,0,0.0,0.0,5.3838,0.0,-9.0955,0.0,8.5790997,4.4779,0,0.0,0.0,0.0,0,0.0,6.1515002,0.0,0,0.0,0,0,17.1073,34.554798,5.9354,7.8635001,0.0,0.0,108.492,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7878001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8600001,0,1.8693,0,0.0,2.8824999,-0.28389999,0,0.0,0.0,0.8973,0.0,-3.0318,0.0,8.5790997,4.4779,0,0.0,0.0,0.0,0,0.0,6.1515002,0.0,0,0.0,0,0,17.1073,17.277399,5.9354,7.8635001,0.0,0.0,15.4989,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7878001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,216,785.02368,247,564.46155,62,24.849066,1.6438357,1.8612098,0.20060648,5871,7.5269232,35.933189,31,3.1240931,0.22126251,17203892.0,176.8158,226.46071,95.666664,23951,47901.0,50.705002,18,23847,91875.0,293.54999,208,3422,218,114.64452,6.4133177,7.115375,1165,570,14.25,2.55,22.111965,12.853839,12.016297,6.9361482,5.1968398,3.2008793,0.55279911,0.3060438,0.18206511,0.095015727,0.056487389,0.031691875,5037.3335,213.47513,6.377605,180,0.91813135,16.0,5.3333335,5.0069447,3.0,2.0733333,1.6261678,0.99131942,0.83776611,0.53125,0.71778792,0.38095239,0.080808081,0.080757171,0.045454543,0.033440862,0.024638906,0.015489366,0.016755322,0.010625,0.013543169,0.68892163,32721,96.109253,176.8158,127.26227,0,0,27.277779,24,97,17,0,208,0,0,0,70,20,0,339,0,0,0,0,0,67,0,0,0,0,0,0,0,0,90,0,0,0,0,0,0,0,0,0,4868.0698,4976.2681,4859.3657,6730.3774,7149.3174,1.9489484,1.9028366,1.9514946,1.4448158,1.3729445,18,9,1.0,1.6194938,30.508783,18.997169,21.815159,13.675692,11.607474,8.4141932,30.258783,18.143616,20.528927,12.860917,10.577445,7.1025667,0.75646961,0.43199083,0.31104437,0.17617694,0.11497223,0.07398507,4.5585289,391.89029,34.577026,12.983131,13.957231,11.222952,0.62208331,0.312812,0.15910496,0.084194481,131.05556,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,42,17,17,3,3,1.0,1.0,31,-14,0.42500001,-1.6470588,0.17647059,661.60828,12.586343,0,0,0,0,0,0,649.02191,54.331882,46.05542,98.59108,20.557377,110.75709,15.429726,10.360045,0.0,17.775217,287.75043,38.976807,12.853045,51.570648,108.11083,0.0,42.788979,16.707212,186.65639,119.80984,46.858681,0.0,8.1883268,0.98091304,28.106575,363
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C,BACE_362,1,Test,8.1549015,551.65222,2.6296999,4,2,9,39,0,3,4,128.53,97.002998,145.0762,69.877998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,13,1,0,0,1,8,0,1,1,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,3,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.9439,0,2.5492001,0,0.0,44.311699,1.0798,0,0.0,0.86110002,14.1644,0.0,0.98280001,8.3845997,0.0,0.0,0,5.3153,0.0,0.0,0,0.0,6.4481001,2.9038,0,0.0,0,0,0.0,49.262901,0.0,8.7030001,0.0,0.0,16.395599,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8671,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.9860001,0,2.5492001,0,0.0,3.4086001,1.0798,0,0.0,0.86110002,1.7706,0.0,0.98280001,8.3845997,0.0,0.0,0,5.3153,0.0,0.0,0,0.0,6.4481001,2.9038,0,0.0,0,0,0.0,16.421,0.0,8.7030001,0.0,0.0,16.395599,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8671,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,208,557.02368,242,491.76923,62,26.640825,1.8,1.9800025,0.19374306,5311,7.1673412,35.130203,29,3.2380054,0.21352623,107067.23,171.71271,217.79297,84.166664,22463,37091.23,49.086128,15,23197,62805.23,272.35898,187,3329,216,56.509872,6.2659621,5.3291969,1175,555,14.230769,2.106509,22.60961,13.022803,10.735538,6.9845977,4.2472401,2.4552789,0.57973355,0.31006673,0.17315385,0.091902599,0.047721796,0.023608452,4428.0,285.02756,5.1813092,1080,0.93020022,11.5,5.7777777,2.6527777,2.7716665,2.0347223,1.1894784,0.98097366,0.82919973,0.51594132,0.40333027,0.27380952,0.093189962,0.04278674,0.046194445,0.033356104,0.018299669,0.016349562,0.014807139,0.009213238,0.0076100049,0.54800636,27690,93.98336,171.71271,123.89743,0,0,21.527779,37,90,22,0,44,0,0,0,36,14,0,46,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4047.9971,4155.3301,4047.2864,5347.6885,5539.2339,1.8288596,1.78528,1.8289829,1.3914316,1.3422288,19,10,0.89999998,1.3942734,28.621668,19.224693,19.729748,14.888597,10.652863,7.6785951,28.371668,18.330355,18.319065,14.087732,10.231268,7.0009918,0.72747868,0.43643704,0.29546878,0.1853649,0.11495806,0.070717089,4.6670485,385.25241,32.35701,13.821446,13.093004,11.467196,0.60341883,0.33542818,0.15916216,0.09073671,96.555557,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,42,23,23,4,4,1.0,1.0,42,-19,0.58974361,-1.6521739,0.17391305,647.12213,7.0614104,0,0,0,0,0,0,640.06073,59.474869,97.65374,133.68456,19.683434,9.6063852,10.364537,5.3718929,0.0,17.775217,293.50751,15.822949,17.938335,33.995987,33.175568,0.0,60.059982,68.803947,179.20445,170.62822,15.946196,-0.16449827,14.715326,0.0,36.995682,362
s1cc(nc1)-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_359,1,Test,8.1611509,579.77319,2.6519001,6,3,12,41,0,3,5,138.42,86.500999,159.5894,72.042,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,8,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.659,0,23.134399,0,0.0,31.039301,5.0528002,0,0.0,1.4438,16.0084,0.0,3.6117001,0.0,0.0,5.5750999,0,6.1287999,0.0,0.0,0,0.0,13.516,0.0,0,0.0,0,0,18.441401,17.4175,18.1113,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5167,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9147,0,2.8917999,0,0.0,3.8799,1.6842999,0,0.0,1.4438,2.6681001,0.0,1.8059,0.0,0.0,5.5750999,0,6.1287999,0.0,0.0,0,0.0,6.7579999,0.0,0,0.0,0,0,18.441401,17.4175,9.0557003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5167,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,487.44446,256,483.0,61,29.701097,1.921875,2.0635276,0.18349057,6057,7.3865852,36.482201,31,3.0396113,0.2072507,5329.4448,183.49689,232.45326,88.0,26162,37919.332,47.840572,14,27636,57514.332,295.46341,206,3668,192,41.151711,5.5636611,2.1036229,1201,555,13.536586,1.8143961,24.55969,14.580462,12.848585,7.5680108,5.9850087,3.9991148,0.59901685,0.32401028,0.19767053,0.097025782,0.057548162,0.031992916,5201.2808,420.56161,5.9673314,4200,0.97203082,11.0,4.0,3.1527777,2.5433333,1.3055556,1.2971429,0.84980869,0.71453768,0.58031636,0.42343229,0.24444444,0.063492067,0.051684882,0.039128207,0.019781144,0.02058957,0.01307398,0.011164651,0.0089279441,0.0066161295,0.47228688,31910,99.127815,183.49689,127.66147,0,0,21.444445,45,106,34,0,0,0,0,0,42,44,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5265.7617,5285.0889,5266.4409,6348.5161,6612.7988,1.3895576,1.3852092,1.389379,1.1581762,1.1127919,17,9,0.8888889,1.2138039,29.390512,20.127872,19.404781,14.262136,11.989372,9.6572428,29.036959,19.627872,18.906891,13.747616,11.218113,8.5593033,0.70821851,0.43617496,0.29087526,0.17625149,0.11218113,0.07132753,4.9464984,416.74887,32.880268,15.671183,15.871802,12.567626,0.58638209,0.31976753,0.17617762,0.099730581,86.5,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,24,26,5,3,0.60000002,1.6666666,49,-23,0.58536583,-1.9166666,0.125,739.39679,1.7809315,0,0,0,0,0,0,737.61591,93.216339,57.120258,129.98073,28.052547,9.895092,0.0,4.2982249,0.0,7.4070859,409.42654,38.175629,24.717337,18.883535,0.0,15.935058,56.657166,36.865875,279.06863,185.5464,35.307796,7.4070859,16.168497,0.0,24.663788,359
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1,BACE_351,1,Test,8.2160969,411.47079,6.0237999,2,0,3,31,0,1,5,60.380001,70.085999,109.9937,54.696999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,9,1,0,2,2,7,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7788,0,3.013,0,0.0,30.382601,2.0448999,0,9.7671003,2.1902001,11.7289,0.0,-0.087800004,0.0,9.4566002,0.0,0,0.0,0.0,0.0,0,6.6696,0.0,0.0,0,3.1238999,0,0,0.0,15.4617,0.0,0.0,0.0,0.0,17.696699,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.8894,0,3.013,0,0.0,3.3757999,2.0448999,0,4.8835001,1.0951,1.6756001,0.0,-0.087800004,0.0,9.4566002,0.0,0,0.0,0.0,0.0,0,6.6696,0.0,0.0,0,3.1238999,0,0,0.0,15.4617,0.0,0.0,0.0,0.0,17.696699,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,176,436.0,218,464.0,58,23.175091,1.947644,2.1118906,0.20772524,2387,5.1333332,28.131104,29,2.6383753,0.18882529,788.69641,133.90118,155.40768,66.0,10614,17104.0,27.419355,13,11285,28835.0,154.0,97,1767,136,35.64114,6.7961216,2.3105085,643,292,9.4193544,1.3361082,17.445707,10.344596,8.3221149,6.1481285,4.4962187,2.8334808,0.5627647,0.29555988,0.15702105,0.08089643,0.043652609,0.021796007,1838.9656,193.85033,2.9396946,3132,0.88667965,7.5,4.9444447,3.6736112,2.3355556,1.5772222,1.2205442,0.7986111,0.43487024,0.17657407,0.12876032,0.21428572,0.098888889,0.063338123,0.038925927,0.025856102,0.020008922,0.015972223,0.01175325,0.0073572532,0.0080475202,0.49638641,8903,78.134804,133.90118,92.152748,0,0,15.5,12,16,0,0,15,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1840.8214,1842.0945,1839.8964,2059.0964,2124.978,1.8579198,1.8568074,1.8585875,1.6839464,1.6401122,12,6,1.0,1.441156,21.750347,14.896721,14.118105,12.492125,10.448528,7.8881102,21.750347,14.896721,14.118105,11.91721,10.448528,7.6047921,0.70162416,0.42562062,0.26637933,0.16324945,0.10144202,0.06132897,3.9897978,315.10413,22.719538,10.055037,6.9627953,7.3692193,0.60124981,0.37187931,0.20699067,0.12158407,71.583336,1,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,35,24,26,5,3,0.60000002,1.6666666,49,-23,0.77419353,-1.9166666,0.125,459.97845,32.825138,0,0,0,0,0,0,427.15332,37.06987,69.437614,55.823608,15.371257,23.815825,5.6801744,0.0,28.375778,17.775217,206.62912,-0.30091545,40.498199,17.775217,0.0,14.038015,34.319988,53.314701,153.17761,113.55472,26.696823,0.0,0.0,6.9041042,0.0,351
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1,BACE_349,1,Test,8.2218485,615.58063,2.6970999,4,3,9,41,0,4,4,123.84,132.168,134.44141,58.965,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,5,0,0,5,4,0,0,0,7,0,3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.9954996,0,9.1487999,0,0.0,16.8528,-0.95700002,0,0.0,0.0,9.0038996,0.0,-9.8752003,0.0,8.6064997,4.6626,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.2806,34.8591,14.8287,0.0,0.0,0.0,108.8025,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7625999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.4977999,0,1.8298,0,0.0,3.3706,-0.2393,0,0.0,0.0,1.2862999,0.0,-3.2916999,0.0,8.6064997,4.6626,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.2806,17.429501,7.4143,0.0,0.0,0.0,15.5432,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7625999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,228,793.02368,268,579.46155,70,26.640825,1.6965517,1.9151123,0.19374306,6133,7.4792681,36.526081,35,3.0268695,0.21379583,11240034.0,186.49504,233.01469,97.166664,25802,50774.77,49.052944,19,26491,99378.0,299.17075,213,3533,184,114.73539,6.4646363,7.1111541,1181,562,13.707317,2.3771565,22.319452,13.293464,11.784783,8.0618258,5.8880978,3.7717845,0.54437685,0.30212417,0.16835405,0.095974118,0.05554809,0.032237474,5116.8965,313.85837,6.3505349,1044,0.90637255,15.5,6.6666665,5.2638888,3.231111,2.0174999,1.5845351,1.0841837,0.85084403,0.72218364,0.6017794,0.35227272,0.095238097,0.075198412,0.048225537,0.032540321,0.023649778,0.016427025,0.015193644,0.012669888,0.010557533,0.67141545,33801,101.4375,186.49504,130.4855,0,0,27.027779,9,69,11,0,113,0,0,0,78,22,0,353,0,0,0,0,0,67,0,0,0,0,0,0,0,0,90,0,0,0,0,0,0,0,0,0,5055.9883,5167.5557,5047.0654,6958.3066,7378.9365,1.6656444,1.6269305,1.6677397,1.2455894,1.186029,17,9,0.8888889,1.3789361,30.793242,19.619177,22.078178,15.390059,12.881423,9.3229904,30.543242,18.765623,20.791946,14.575284,11.851393,8.1417036,0.74495709,0.42649147,0.2970278,0.17351529,0.1118056,0.07269378,4.6502395,420.21259,33.970814,12.468633,11.83882,10.330965,0.62566781,0.33829626,0.16973741,0.091572613,131.72223,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,44,21,22,4,3,0.75,1.3333334,41,-19,0.51219511,-1.8095238,0.14285715,646.51105,1.7809315,0,0,0,0,0,0,644.7301,46.414074,65.318291,96.723503,9.7519655,118.69585,15.429726,0.0,0.0,17.775217,276.4024,38.175629,12.853045,51.570648,108.11083,0.0,17.159994,58.454529,121.77112,164.64079,36.498634,0.0,8.1883268,0.98091304,28.106575,349
S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C,BACE_346,1,Test,8.2218485,695.77087,4.2712002,4,3,14,49,0,3,5,132.00999,131.336,179.0442,83.880997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,6,0,0,17,2,0,0,2,7,0,1,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,4,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.3083999,0,13.5087,0,0.0,57.8162,1.8838,0,0.0,2.1756999,12.0599,0.0,-3.8970001,0.0,0.0,4.6307998,0,5.8811998,0.0,0.0,0,0.0,0.0,6.204,0,0.0,0,0,17.798,69.464996,0.0,0.0,0.0,0.0,47.892502,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.1387,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.3083999,0,2.2514999,0,0.0,3.401,0.94190001,0,0.0,1.0879,1.7228,0.0,-3.8970001,0.0,0.0,4.6307998,0,5.8811998,0.0,0.0,0,0.0,0.0,3.102,0,0.0,0,0,17.798,17.366301,0.0,0.0,0.0,0.0,15.9642,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.1387,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,258,747.02368,299,622.76923,77,34.383228,1.8607595,2.0171762,0.17054017,9610,8.1717691,41.893986,34,3.2081282,0.19140211,126520.54,238.55209,291.65179,108.16666,40849,71483.695,64.648064,17,42716,129848.3,392.2449,269,6039,285,92.998505,6.9848375,5.7212205,1571,737,15.040816,2.1640983,27.10528,16.48518,12.683887,8.6256828,5.9258103,3.6227429,0.55316901,0.31104115,0.16689326,0.09176258,0.050647952,0.028083278,8483.0664,578.20227,6.4956121,6480,0.93312341,12.0,5.7777777,4.0625,2.7655556,2.2080555,1.9043537,1.0,0.89043212,0.74563271,0.50413221,0.2264151,0.076023392,0.052759741,0.034142662,0.025379948,0.021397233,0.011111111,0.010234851,0.0088765798,0.006001574,0.4663406,55470,122.34549,238.55209,155.59398,0,0,28.027779,36,118,22,0,138,0,0,0,74,24,0,216,0,0,0,0,0,48,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,7800.9761,7944.751,7797.271,10323.523,10867.661,1.5575684,1.5313507,1.5579743,1.1872015,1.1291944,19,10,0.89999998,1.2710215,35.433224,24.185202,23.915537,17.67532,14.502397,10.0044,35.183224,23.290863,22.565859,16.939617,13.643915,9.0178719,0.71802497,0.43945026,0.2969192,0.18020868,0.11661466,0.072724774,5.3538976,534.58496,40.507336,18.577873,17.343575,15.357963,0.59130222,0.32903293,0.1731392,0.096429147,130.88889,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,49,53,29,29,5,5,1.0,1.0,53,-24,0.59183675,-1.6551725,0.1724138,790.46814,1.7809315,0,0,0,0,0,0,788.68719,51.311043,162.72861,128.2317,0.0,63.474167,14.05309,0.0,0.0,0.0,370.66953,18.41943,35.876671,7.2262611,87.850845,-0.87756032,94.379974,62.739925,161.7769,249.23097,23.654478,0.23015898,23.859961,0.0,26.100143,346
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2,BACE_343,1,Test,8.2291479,633.79901,5.4973001,5,3,6,47,0,3,7,110.06,99.418999,170.94119,83.855003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,11,0,0,13,3,0,0,2,8,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8800998,0,33.1161,0,0.0,51.2621,5.0509,0,0.0,2.4500999,20.8967,0.0,1.5671,0.0,0.0,5.6110001,0,6.3063998,0.0,0.0,0,0.0,6.3393998,0.0,0,3.6651001,0,0,18.8916,36.377201,9.9713001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8800998,0,3.0106001,0,0.0,3.9432001,1.6835999,0,0.0,1.225,2.6120999,0.0,1.5671,0.0,0.0,5.6110001,0,6.3063998,0.0,0.0,0,0.0,6.3393998,0.0,0,3.6651001,0,0,18.8916,18.188601,9.9713001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,258,573.0,308,605.0,82,36.174988,2.050909,2.1590765,0.16626307,8152,7.5411654,40.190136,38,3.1444955,0.18389346,374.84262,232.97694,274.17145,100.0,36495,53675.0,50.146671,16,40127,85972.0,346.89362,239,5071,245,51.691864,6.968966,2.1438234,1479,662,14.085107,1.9592576,27.159515,17.274073,13.630845,9.8283463,7.5751233,5.1533079,0.57786202,0.32592592,0.17935322,0.098283462,0.055699438,0.032410741,6032.9512,629.57477,5.4772482,383040,0.97777772,10.0,4.8888888,3.5625,3.4088888,1.9861112,1.4204081,1.0486112,0.75963718,0.54812497,0.40067339,0.18867925,0.066066064,0.043445121,0.041070949,0.021825397,0.015273206,0.011782147,0.0092638684,0.0073083332,0.0053423117,0.40471435,43593,121.92959,232.97694,141.74274,0,0,23.5,36,100,0,0,0,0,0,0,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6941.6904,6947.8018,6942.7012,8487.5947,8896.4922,1.2376958,1.2365727,1.2375135,1.0125892,0.96619529,18,9,1.0,1.058933,32.381893,22.892912,20.892282,17.710089,15.078248,11.328262,32.381893,22.892912,20.892282,17.710089,14.61486,11.328262,0.68897647,0.43194172,0.27489847,0.17710088,0.11071864,0.071246937,5.2963381,537.98993,35.40477,17.010592,13.244497,12.813959,0.58535969,0.34815091,0.18966511,0.11146419,99.416664,0,1,0,5,0,0,0,0,0,0,0,1,0,0,0,0,0,0,47,53,39,43,7,3,0.42857143,2.3333333,83,-40,0.82978725,-2.0512822,0.07692308,784.10199,1.7809315,0,0,0,0,0,0,782.32104,72.883438,113.04713,117.4222,31.595757,14.59798,5.0651884,4.2982249,0.0,0.0,425.19211,27.87048,45.318439,6.7790017,0.0,0.0,61.785709,85.578537,298.98441,181.5822,28.755558,0.0,15.87979,6.9041042,24.663788,343
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1,BACE_342,1,Test,8.2291479,692.815,2.4487,6,4,15,50,0,7,5,137.47,123.084,181.62041,82.420998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,12,6,0,0,3,5,0,1,0,0,1,0,2,0,0,0,0,1,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0562,0,21.4909,0,0.0,41.658401,8.6120996,0,0.0,4.8512001,7.8913999,0.0,0.72430003,0.0,0.0,5.0633001,0,12.6904,0.0,0.0,0,0.0,6.0398998,4.3127999,0,0.0,0,0,18.944201,58.585098,9.4322996,0.0,0.0,0.0,36.816898,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6854,0,2.6863999,0,0.0,3.4714999,1.4354,0,0.0,1.6171,1.5783,0.0,0.72430003,0.0,0.0,5.0633001,0,6.3452001,0.0,0.0,0,0.0,6.0398998,4.3127999,0,0.0,0,0,18.944201,19.5284,9.4322996,0.0,0.0,0.0,18.4084,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,260,699.0,305,644.0,80,35.194157,1.8691589,2.0215876,0.16856395,9712,7.9281631,42.275913,33,3.207727,0.17972907,307329.41,247.92859,297.04779,110.5,41179,67951.0,67.4384,17,42938,116054.0,388.48001,259,6474,318,86.070923,7.4355807,2.46258,1508,711,14.22,2.1176,28.857073,17.458426,13.637496,10.200872,6.809989,4.6203976,0.57714146,0.32330418,0.17944074,0.10303911,0.0562809,0.033481143,8566.833,572.67151,5.3324742,5400,0.96991253,12.0,5.7777777,4.6041665,3.0955555,2.2375,1.4368254,1.3959396,0.90227389,0.93753088,0.65615958,0.22222222,0.076023392,0.057552084,0.036851853,0.025718391,0.016144106,0.0141004,0.008845822,0.0093753086,0.006432937,0.46683356,53330,125.68399,247.92859,151.03812,0,0,28.25,75,167,0,0,96,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8562.4824,8572.5752,8560.6631,11159.535,11837.32,1.508469,1.5067308,1.5086349,1.1654556,1.1007026,18,9,1.0,1.3394822,35.837925,23.98324,21.907131,17.835234,14.291512,10.036111,35.837925,23.98324,21.907131,17.835234,14.291512,9.3942852,0.71675849,0.44413409,0.28825173,0.18015388,0.11811166,0.073392853,5.3804936,555.25519,41.054241,19.463524,16.844521,15.981205,0.58183336,0.33880764,0.18671165,0.10104397,123.08334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,54,28,28,5,5,1.0,1.0,51,-23,0.56,-1.6428572,0.17857143,882.52368,1.7809315,0,0,0,0,0,0,880.74274,87.809677,96.902084,161.64543,31.595757,5.29251,16.425537,0.0,0.0,35.550434,447.30228,28.171394,70.035774,43.034393,0.0,0.0,67.9608,55.432873,314.97437,211.19759,34.923889,7.9801702,24.148668,0.0,24.663788,342
s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_336,1,Test,8.2839966,579.77319,2.6519001,6,3,12,41,0,3,5,138.42,86.500999,159.5894,72.042,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,8,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.661501,0,23.151699,0,0.0,30.9541,5.0637002,0,0.0,1.4464999,16.2444,0.0,3.6131999,0.0,0.0,5.5770998,0,6.1325998,0.0,0.0,0,0.0,13.1993,0.0,0,0.0,0,0,18.444201,17.4196,18.1136,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.6006999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9154,0,2.8940001,0,0.0,3.8692999,1.6878999,0,0.0,1.4464999,2.7074001,0.0,1.8066,0.0,0.0,5.5770998,0,6.1325998,0.0,0.0,0,0.0,6.5997,0.0,0,0.0,0,0,18.444201,17.4196,9.0567999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.6006999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,487.44446,256,478.66666,61,29.701097,1.921875,2.0635276,0.18349057,6057,7.3865852,36.482201,31,3.0396113,0.2072507,5329.4448,183.49689,232.45326,88.0,26162,38071.0,47.840572,14,27636,58012.668,295.46341,206,3668,192,40.83086,5.5656862,2.099797,1201,555,13.536586,1.8143961,24.55969,14.583476,12.840584,7.5567627,5.9821963,3.9973774,0.59901685,0.32407725,0.19754744,0.096881576,0.05752112,0.031979021,5201.2808,420.56161,5.9673314,4200,0.97223175,11.0,4.0,3.1527777,2.5433333,1.3055556,1.2971429,0.84980869,0.71453768,0.58031636,0.42343229,0.24444444,0.063492067,0.051684882,0.039128207,0.019781144,0.02058957,0.01307398,0.011164651,0.0089279441,0.0066161295,0.47228688,31910,99.127815,183.49689,127.24859,0,0,21.444445,48,110,31,0,0,0,0,0,42,40,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5242.6191,5288.3965,5243.2603,6323.5474,6565.1299,1.3950193,1.3844538,1.3948485,1.1622537,1.1201059,17,9,0.8888889,1.2138039,29.390512,20.081997,19.490194,14.428802,12.037484,9.6836176,29.036959,19.627872,18.906891,13.747616,11.218113,8.5593033,0.70821851,0.43617496,0.29087526,0.17625149,0.11218113,0.07132753,4.9464984,416.74887,32.880268,15.671183,15.871802,12.567626,0.58638209,0.31976753,0.17617762,0.099730581,86.5,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,24,26,5,3,0.60000002,1.6666666,49,-23,0.58536583,-1.9166666,0.125,739.39679,1.7809315,0,0,0,0,0,0,737.61591,93.216339,57.120258,129.98073,31.595757,9.895092,0.0,0.75501627,0.0,7.4070859,409.42654,38.175629,34.159103,9.4417677,0.0,15.935058,65.23716,30.242207,280.65552,182.00319,35.307796,7.4070859,16.168497,0.0,24.663788,336
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C,BACE_330,1,Test,8.3010302,546.68042,3.7305,3,3,9,39,1,3,5,112.05,90.418999,152.6908,70.945,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,5,0,0,13,2,0,0,1,5,2,0,0,0,0,0,2,0,0,0,0,0,1,0,1,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.4913998,0,11.1433,0,0.0,48.4673,2.1192,0,0.0,1.1198,11.4618,4.5983,0.0,0.0,0.0,0.0,0,11.874,0.0,0.0,0,0.0,0.0,3.1305001,0,4.0163002,0,0,17.214899,51.778702,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7442999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2456999,0,2.2286999,0,0.0,3.7283001,1.0596,0,0.0,1.1198,2.2923999,2.2992001,0.0,0.0,0.0,0.0,0,5.9369998,0.0,0.0,0,0.0,0.0,3.1305001,0,4.0163002,0,0,17.214899,17.2596,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7442999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,210,500.02368,250,450.92307,69,28.432585,1.925926,2.0730908,0.1875391,5014,6.7665319,34.742134,30,2.9198935,0.19937415,3812.6582,176.55403,215.69051,82.666664,21823,33416.922,41.919788,14,23167,54070.309,257.1282,179,3047,197,50.508434,6.703455,5.2937074,1032,474,12.153846,1.7988166,22.46928,13.79577,10.723209,8.0371819,5.4780049,3.7440703,0.5761354,0.32083187,0.17295499,0.09683352,0.052171476,0.028150905,4134.3159,350.6218,5.0366883,6840,0.96249557,8.5,4.8888888,3.0416667,2.9366667,1.955,1.234331,0.69274378,0.61627614,0.49063271,0.35660443,0.19767442,0.078853048,0.044082128,0.045179486,0.030076923,0.019286422,0.01154573,0.010811863,0.0080431588,0.0060441429,0.44555318,24333,96.936729,176.55403,124.98194,0,0,20.277779,36,92,22,0,0,0,0,0,41,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3986.1042,4087.394,3986.7114,5174.1343,5367.4482,1.5964864,1.5594194,1.5962446,1.2384063,1.1924787,15,8,0.875,1.2745317,27.820339,19.584303,18.73502,15.970209,12.249798,9.7113028,27.570339,18.763189,17.38806,14.852505,11.477921,8.6774187,0.70693177,0.43635324,0.28045255,0.17894584,0.10931353,0.067792334,4.6855369,403.08749,30.941406,13.86,10.618834,10.996099,0.58861417,0.34735322,0.18079187,0.1080555,89.972221,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,39,43,25,30,5,0,0.0,0.0,60,-30,0.64102566,-2.4000001,0.0,639.93359,11.628843,0,0,0,0,0,0,628.30475,54.604389,119.82863,105.22644,22.550739,6.659215,4.6843634,0.0,0.0,0.0,326.37982,16.337582,24.717337,6.7790017,33.175568,0.0,68.639977,58.246872,236.72649,159.12909,20.301884,0.0,15.87979,0.0,0.0,330
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C,BACE_323,1,Test,8.3979397,680.79932,6.4245,3,3,14,48,0,3,5,111.7,123.502,179.761,84.278999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,17,3,0,0,1,7,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,3,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.467,0,19.622499,0,0.0,60.487598,4.184,0,0.0,1.2156,14.0784,0.0,-3.8599,0.0,0.0,4.7178001,0,6.1026001,0.0,0.0,0,0.0,0.0,3.1038001,0,0.0,0,0,17.9753,53.776001,0.0,0.0,0.0,0.0,48.124001,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9744,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.467,0,2.8032,0,0.0,3.5581,1.3947001,0,0.0,1.2156,2.0112,0.0,-3.8599,0.0,0.0,4.7178001,0,6.1026001,0.0,0.0,0,0.0,0.0,3.1038001,0,0.0,0,0,17.9753,17.925301,0.0,0.0,0.0,0.0,16.0413,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9744,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,252,683.02368,291,568.76923,74,33.977764,1.8823529,2.0296636,0.1715547,9172,8.1312056,41.289444,33,3.225951,0.19467852,42778.762,230.73198,284.4534,104.66666,39093,65691.617,63.368057,16,40981,114490.46,382.16666,263,5720,274,81.822578,7.0067577,5.6977105,1538,720,15.0,2.1666667,27.034275,16.769234,13.091473,9.1047363,6.1220336,4.0955377,0.56321406,0.32248527,0.17691179,0.10005204,0.054177288,0.032504264,8095.6665,562.84485,6.5272083,6480,0.9674558,11.5,5.3333335,3.5902777,2.7655556,2.1802778,1.782721,0.84375,0.81635803,0.68688273,0.44219977,0.22115384,0.072072074,0.048517268,0.035007033,0.025650326,0.020729315,0.0098110465,0.010078494,0.0085860342,0.0055274968,0.45160544,52809,119.05557,230.73198,152.01508,0,0,26.777779,18,67,17,0,93,0,0,0,41,17,0,165,0,0,0,0,0,48,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,7520.5283,7659.8506,7516.6895,9669.8652,10116.332,1.5224367,1.4967659,1.5228832,1.1937675,1.1424048,19,10,0.89999998,1.2543721,34.562981,23.774517,23.388033,17.208492,13.98612,9.9511213,34.312981,22.88018,22.038353,16.47279,13.127639,8.8590946,0.71485376,0.44000345,0.29781559,0.18101966,0.1161738,0.073215656,5.3290601,516.97803,39.529274,18.383482,17.606554,15.139285,0.58861607,0.3255989,0.17222306,0.097467534,123.05556,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,48,52,29,29,5,5,1.0,1.0,53,-24,0.60416669,-1.6551725,0.1724138,795.96698,1.7809315,0,0,0,0,0,0,794.18604,51.894138,162.72861,102.3132,0.0,66.120422,9.3687267,0.0,0.0,0.0,403.54184,18.41943,17.938335,6.7790017,87.850845,-0.87756032,103.27869,68.143509,179.33917,249.23097,23.654478,0.23015898,15.87979,0.0,26.100143,323
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C,BACE_305,1,Test,8.5686359,585.75623,4.5502,5,3,6,43,0,3,6,110.06,91.834999,155.51421,74.600998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,10,0,0,9,3,0,0,2,6,0,2,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.8399,0,29.773399,0,0.0,36.126099,5.0307999,0,0.0,2.4377,16.878099,0.0,3.6078999,0.0,0.0,5.6004,0,6.1746998,0.0,0.0,0,0.0,7.4668002,0.0,0,3.5348001,0,0,18.6737,34.324402,9.8477001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.2800002,0,2.9772999,0,0.0,4.0139999,1.6769,0,0.0,1.2187999,2.813,0.0,1.804,0.0,0.0,5.6004,0,6.1746998,0.0,0.0,0,0.0,7.4668002,0.0,0,3.5348001,0,0,18.6737,17.162201,9.8477001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,238,519.0,280,536.0,72,31.898321,1.9545455,2.0997565,0.17705822,6552,7.2558141,37.53756,36,3.0229609,0.19443339,3501.7715,203.4742,245.27625,92.0,28893,42227.0,42.62196,16,31192,65833.0,304.74417,216,3816,197,48.701618,6.4106355,2.1268594,1284,583,13.55814,1.7490536,25.643007,15.84317,14.12037,8.709136,6.9722433,4.6197376,0.596349,0.33006603,0.19887845,0.10010502,0.058590278,0.03347636,4977.8906,475.61536,5.709949,58800,0.99019814,12.0,4.6666665,3.5625,3.0266666,1.7361112,1.5820408,0.97831631,0.74227607,0.51594132,0.40965003,0.25,0.067632854,0.049479168,0.040900901,0.021976091,0.01929318,0.012705407,0.011598064,0.0088955406,0.0067155743,0.48248121,34102,109.10496,203.4742,127.72243,0,0,22.0,40,100,0,0,0,0,0,0,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5660.3569,5665.1792,5661.1821,6927.377,7258.0928,1.3076262,1.3064781,1.3074331,1.0687165,1.020246,17,9,0.8888889,1.1347334,30.19166,20.556194,20.293137,15.332163,13.315954,9.9765034,30.19166,20.556194,20.293137,15.332163,12.852567,9.9765034,0.70213163,0.42825407,0.28581882,0.17623176,0.11176144,0.072293505,4.9816771,467.58881,32.921875,14.829238,12.962963,11.353635,0.59864342,0.33080435,0.1762996,0.10213304,91.833336,0,1,0,4,0,0,0,0,0,0,1,0,0,0,0,0,0,0,43,48,32,36,6,2,0.33333334,3.0,70,-34,0.74418604,-2.125,0.0625,755.54919,1.7809315,0,0,0,0,0,0,753.76831,89.045525,71.463776,117.4222,31.595757,12.641653,0.0,0.0,0.0,7.4070859,425.97324,27.87048,35.876671,16.22077,0.0,0.0,65.23716,48.125816,351.10544,127.50254,28.755558,7.4070859,15.87979,6.9041042,24.663788,305
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1,BACE_303,1,Test,8.5850267,692.815,2.9905,6,4,15,50,0,7,5,137.47,123.084,181.9339,82.420998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,12,6,0,0,3,5,0,1,0,0,1,0,2,0,0,0,0,1,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.053,0,21.431101,0,0.0,41.824699,8.5402002,0,0.0,4.8442001,7.6612,0.0,0.72289997,0.0,0.0,5.0464001,0,12.6821,0.0,0.0,0,0.0,6.2834001,4.3102002,0,0.0,0,0,18.9268,58.569599,9.3050003,0.0,0.0,0.0,36.804699,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6842999,0,2.6789,0,0.0,3.4854,1.4234,0,0.0,1.6147,1.5322,0.0,0.72289997,0.0,0.0,5.0464001,0,6.3410001,0.0,0.0,0,0.0,6.2834001,4.3102002,0,0.0,0,0,18.9268,19.523199,9.3050003,0.0,0.0,0.0,18.402399,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,260,699.0,305,646.0,80,35.194157,1.8691589,2.0215876,0.16856395,9712,7.9281631,42.275913,33,3.207727,0.17972907,307329.41,247.92859,297.04779,110.5,41179,67865.0,67.4384,17,42938,115748.0,388.48001,259,6474,318,86.222702,7.4342604,2.4673631,1508,711,14.22,2.1176,28.857073,17.468491,13.616744,10.18889,6.7882996,4.6129875,0.57714146,0.32349059,0.17916769,0.10291809,0.05610165,0.033427447,8566.833,572.67151,5.3324742,5400,0.97047174,12.0,5.7777777,4.6041665,3.0955555,2.2375,1.4368254,1.3959396,0.90227389,0.93753088,0.65615958,0.22222222,0.076023392,0.057552084,0.036851853,0.025718391,0.016144106,0.0141004,0.008845822,0.0093753086,0.006432937,0.46683356,53330,125.68399,247.92859,150.99225,0,0,28.25,71,162,0,0,94,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8553.9111,8564.1602,8552.1152,11185.884,11873.32,1.509761,1.5079964,1.5099236,1.1631973,1.0979633,18,9,1.0,1.3394822,35.837925,23.98324,21.907131,17.835234,14.291512,10.036111,35.837925,23.98324,21.907131,17.835234,14.291512,9.3942852,0.71675849,0.44413409,0.28825173,0.18015388,0.11811166,0.073392853,5.3804936,555.25519,41.054241,19.463524,16.844521,15.981205,0.58183336,0.33880764,0.18671165,0.10104397,123.08334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,54,28,28,5,5,1.0,1.0,51,-23,0.56,-1.6428572,0.17857143,882.52368,1.7809315,0,0,0,0,0,0,880.74274,87.809677,105.48208,150.88329,20.673861,5.29251,11.360349,0.0,0.0,42.95752,458.06442,28.171394,60.594009,52.476162,0.0,0.0,76.540794,55.432873,314.97437,195.21049,34.923889,15.387257,24.148668,0.0,24.663788,303
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1,BACE_302,1,Test,8.5850267,691.82703,3.5992999,5,4,15,50,0,7,5,124.58,122.084,183.7773,83.674004,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,13,6,0,0,3,5,0,1,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0831,0,21.6856,0,0.0,46.7659,8.8114996,0,0.0,4.8920999,8.1664,0.0,0.73360002,0.0,0.0,5.1149998,0,12.7336,0.0,0.0,0,0.0,0.0,4.329,0,0.0,0,0,19.0165,58.687801,9.6348,0.0,0.0,0.0,36.898201,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6943998,0,2.7107,0,0.0,3.5974,1.4686,0,0.0,1.6307,1.6332999,0.0,0.73360002,0.0,0.0,5.1149998,0,6.3667998,0.0,0.0,0,0.0,0.0,4.329,0,0.0,0,0,19.0165,19.562599,9.6348,0.0,0.0,0.0,18.4491,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,260,683.0,305,632.0,80,35.194157,1.8691589,2.0215876,0.16856395,9712,7.9281631,42.275913,33,3.207727,0.17972907,307329.41,247.92859,297.04779,110.0,41179,66873.0,67.4384,17,42938,112418.0,388.48001,259,6474,318,84.123856,7.4425249,2.446955,1508,711,14.22,2.1176,28.987209,17.608694,13.761822,10.309677,6.8922477,4.6554866,0.57974416,0.32608694,0.1810766,0.10413815,0.056960724,0.033735409,8566.833,572.67151,5.3324742,5400,0.97826082,12.0,5.7777777,4.6041665,3.0955555,2.2375,1.4368254,1.3959396,0.90227389,0.93753088,0.65615958,0.22222222,0.076023392,0.057552084,0.036851853,0.025718391,0.016144106,0.0141004,0.008845822,0.0093753086,0.006432937,0.46683356,53330,125.68399,247.92859,150.53812,0,0,28.0,33,114,0,0,70,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8570.0059,8579.9629,8568.167,11136.408,11805.721,1.5073864,1.5056702,1.5075551,1.1673999,1.1030718,18,9,1.0,1.3394822,35.837925,23.98324,21.907131,17.835234,14.291512,10.036111,35.837925,23.98324,21.907131,17.835234,14.291512,9.3942852,0.71675849,0.44413409,0.28825173,0.18015388,0.11811166,0.073392853,5.3804936,555.25519,41.054241,19.463524,16.844521,15.981205,0.58183336,0.33880764,0.18671165,0.10104397,122.08334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,54,28,28,5,5,1.0,1.0,51,-23,0.56,-1.6428572,0.17857143,887.7403,1.7809315,0,0,0,0,0,0,885.95935,87.809677,122.64207,130.67935,9.7519655,5.29251,16.425537,0.0,0.0,35.550434,479.58875,28.171394,60.594009,43.034393,0.0,0.0,93.70079,55.432873,304.05246,211.03784,34.923889,7.9801702,24.148668,0.0,24.663788,302
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2,BACE_299,1,Test,8.6020603,625.82013,5.3242002,4,3,6,46,0,3,7,100.41,94.751999,170.3027,80.100998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,15,0,0,9,3,0,0,2,7,0,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9134002,0,45.9091,0,0.0,38.8326,5.2989998,0,0.0,3.0474,20.2976,0.0,1.6049,0.0,0.0,5.6862998,0,6.5012999,0.0,0.0,0,0.0,0.0,4.4491,0,3.9691,0,0,19.0846,37.5382,10.0316,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9134002,0,3.0606,0,0.0,4.3147001,1.7663,0,0.0,1.5237,2.8996999,0.0,1.6049,0.0,0.0,5.6862998,0,6.5012999,0.0,0.0,0,0.0,0.0,4.4491,0,3.9691,0,0,19.0846,18.7691,10.0316,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,254,537.0,304,567.0,79,35.481842,2.0520446,2.1626718,0.16787921,7675,7.4154592,39.490017,38,3.0352688,0.18470412,361.94336,226.26295,266.57721,98.0,34466,48633.0,47.187145,16,37985,75000.0,333.69565,230,4770,236,49.420696,6.9544196,2.1088307,1400,625,13.586957,1.8582231,27.178541,17.609655,14.081587,10.315342,7.5911207,5.6597695,0.59083784,0.33864722,0.1877545,0.10419538,0.057947487,0.034936849,5693.3584,606.29156,5.4397402,319200,1.0159416,10.0,4.8888888,3.4027777,3.3777778,1.92,1.3640362,1.0616851,0.72310406,0.54281634,0.38832772,0.1923077,0.066971079,0.043073136,0.041192412,0.021573033,0.015155958,0.012345175,0.0091532161,0.0074358406,0.0053934404,0.40920755,40383,119.19047,226.26295,138.86353,0,0,23.0,33,96,0,0,0,0,0,0,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6609.8691,6616.3496,6610.9331,8235.9697,8667.3086,1.225221,1.2239989,1.2250236,0.9856022,0.93715042,17,9,0.8888889,1.0583369,31.674788,22.392912,20.538731,17.460089,14.324121,11.634449,31.674788,22.392912,20.538731,17.460089,13.860733,11.142867,0.6885823,0.43063292,0.27384973,0.17636454,0.10913963,0.070973679,5.2328424,523.75702,34.448963,16.348284,13.338888,12.243074,0.5872153,0.35028464,0.19067359,0.1117655,94.75,0,1,1,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,46,52,38,42,7,3,0.42857143,2.3333333,81,-39,0.82608694,-2.0526316,0.078947365,803.56549,1.7809315,0,0,0,0,0,0,801.78455,94.704903,87.307129,97.218269,20.673861,13.346611,9.7495518,0.0,0.0,0.0,480.56516,27.87048,36.581631,6.7790017,0.0,0.0,53.205711,77.317261,388.64478,136.96338,28.755558,0.0,15.87979,6.9041042,24.663788,299
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1,BACE_297,1,Test,8.6038008,481.5209,4.0102,4,1,5,36,0,1,5,102.37,87.586998,134.5118,64.400002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,13,0,0,0,3,8,0,1,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.2544003,0,2.1877999,0,0.0,41.7822,0.0,0,0.0,2.744,12.2476,0.0,-0.2243,0.0,9.5481005,0.0,0,4.6883001,0.0,0.0,0,6.7221999,5.5418,0.0,0,3.3301001,0,0,0.0,31.490299,0.0,0.0,0.0,0.0,17.972,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.1272001,0,2.1877999,0,0.0,3.214,0.0,0,0.0,0.91469997,1.5309,0.0,-0.2243,0.0,9.5481005,0.0,0,4.6883001,0.0,0.0,0,6.7221999,5.5418,0.0,0,3.3301001,0,0,0.0,15.7451,0.0,0.0,0.0,0.0,17.972,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,198,536.0,243,557.0,68,26.353144,1.92,2.0793009,0.19479768,3701,5.8746033,32.01059,30,2.8236964,0.18721077,2522.6035,164.37828,190.92986,78.0,16082,27514.0,36.512344,14,16897,48957.0,205.61111,133,2614,182,47.946358,6.9638667,2.4696119,871,401,11.138889,1.5354939,19.826113,11.54015,8.622716,6.4070382,4.6099882,2.8586724,0.55072534,0.28850374,0.14614773,0.07537692,0.040086854,0.020565988,2903.3218,265.69745,3.9720945,6264,0.86551124,8.0,5.3333335,4.2638888,2.6916666,1.7713889,1.3021768,1.0391157,0.64929765,0.34625772,0.24242832,0.2,0.09039548,0.06270425,0.038452379,0.025305556,0.018340519,0.016236182,0.012250899,0.0084453104,0.0069265231,0.47213057,15761,92.153961,164.37828,108.20005,0,0,19.0,62,67,0,0,34,0,0,0,11,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2863.9644,2867.1255,2863.1433,3509.7524,3693.1338,1.8061992,1.8044093,1.8065379,1.5015175,1.4342947,14,7,1.0,1.4064251,25.449018,17.345409,15.899499,14.190952,12.067112,8.5936184,25.449018,17.345409,15.899499,14.190952,12.067112,8.3936338,0.70691717,0.43363523,0.26948303,0.16695237,0.10493141,0.062639058,4.2967782,381.42007,27.505886,11.586538,8.2210398,8.8527222,0.59022969,0.3678748,0.20776263,0.11785442,87.583336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,40,27,29,5,3,0.60000002,1.6666666,55,-26,0.75,-1.925926,0.11111111,536.10767,0.0,0,0,0,0,0,0,536.10767,46.162128,95.177612,111.69319,21.84379,22.348471,10.364537,4.6994457,0.0,17.775217,206.04326,-0.30091545,67.878304,24.29652,0.0,0.0,42.899986,74.452652,128.58783,142.26558,41.432129,0.0,0.0,14.595568,0.0,297
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1,BACE_284,1,Test,8.8239088,706.84161,2.4842,6,4,16,51,0,7,5,137.47,124.584,186.35229,84.255997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,12,6,0,0,3,5,0,1,0,0,1,0,2,0,0,0,0,1,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0963,0,23.9366,0,0.0,42.4711,8.9463997,0,0.0,4.9087,8.2296,0.0,0.73509997,0.0,0.0,5.1533999,0,12.7632,0.0,0.0,0,0.0,6.4819999,4.3372998,0,0.0,0,0,19.094,58.807098,9.9549999,0.0,0.0,0.0,36.9963,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6988001,0,2.6596,0,0.0,3.5393,1.4911,0,0.0,1.6362,1.6459,0.0,0.73509997,0.0,0.0,5.1533999,0,6.3815999,0.0,0.0,0,0.0,6.4819999,4.3372998,0,0.0,0,0,19.094,19.6024,9.9549999,0.0,0.0,0.0,18.4981,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,264,703.0,309,642.0,81,35.887306,1.8715596,2.021162,0.16692814,10427,8.1780396,43.09124,33,3.2576911,0.18245959,419118.94,253.17661,305.54596,112.5,44168,72134.0,72.523643,17,46055,122010.0,408.90195,272,6982,353,86.742699,7.4537759,2.4524393,1628,768,15.058824,2.2214532,29.564178,17.906595,13.962997,10.456789,6.9273291,4.7269192,0.5796898,0.32557446,0.18133762,0.10456789,0.057250652,0.034253038,9230.0,605.34979,5.5970917,5400,0.97672343,12.0,6.0,4.3541665,3.2205555,2.2719445,1.3576417,1.3925028,0.98441041,0.90190583,0.68105495,0.21818182,0.077922076,0.053755146,0.038339946,0.026114304,0.014919139,0.013787157,0.0095573831,0.0089297611,0.0066770096,0.46150672,59333,127.70534,253.17661,154.084,0,0,28.75,75,167,0,0,96,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,9218.417,9229.124,9216.6592,12025.243,12753.315,1.4849981,1.4833103,1.4851418,1.1466818,1.0831594,19,10,0.89999998,1.321878,36.545029,24.48324,22.248779,18.15173,14.392596,10.13193,36.545029,24.48324,22.248779,18.15173,14.392596,9.4901047,0.71656924,0.44514981,0.2889452,0.1815173,0.11894708,0.074141443,5.4828749,565.82837,42.033504,20.16498,17.48197,16.619701,0.58088237,0.33804321,0.18453379,0.09989962,124.58334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51,55,28,28,5,5,1.0,1.0,51,-23,0.54901963,-1.6428572,0.17857143,908.82416,1.7809315,0,0,0,0,0,0,907.04321,94.361916,105.48208,160.88751,10.921895,5.29251,11.360349,4.988153,0.0,35.550434,479.97931,28.423664,70.035774,43.034393,0.0,0.0,76.540794,55.432873,314.97437,228.66577,34.923889,7.9801702,24.148668,0.0,24.663788,284
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1,BACE_283,1,Test,8.8538723,706.84161,2.2691,6,4,16,51,0,7,5,137.47,124.584,186.7243,84.255997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,12,6,0,0,3,5,0,1,0,0,1,0,2,0,0,0,0,1,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.099,0,24.058599,0,0.0,42.395401,8.9917002,0,0.0,4.9141998,8.4576998,0.0,0.73619998,0.0,0.0,5.1647,0,12.7696,0.0,0.0,0,0.0,6.1382999,4.3395,0,0.0,0,0,19.106701,58.819698,10.0203,0.0,0.0,0.0,37.006199,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6996999,0,2.6731999,0,0.0,3.533,1.4986,0,0.0,1.6381,1.6914999,0.0,0.73619998,0.0,0.0,5.1647,0,6.3848,0.0,0.0,0,0.0,6.1382999,4.3395,0,0.0,0,0,19.106701,19.6066,10.0203,0.0,0.0,0.0,18.503099,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,264,703.0,309,640.0,81,35.887306,1.8715596,2.021162,0.16692814,10427,8.1780396,43.09124,33,3.2576911,0.18245959,419118.94,253.17661,305.54596,112.5,44168,72222.0,72.523643,17,46055,122320.0,408.90195,272,6982,353,86.448418,7.454803,2.4491599,1628,768,15.058824,2.2214532,29.564178,17.89653,14.003196,10.472217,6.9381738,4.7334013,0.5796898,0.32539144,0.18185969,0.10472217,0.057340279,0.034300011,9230.0,605.34979,5.5970917,5400,0.97617435,12.0,6.0,4.3541665,3.2205555,2.2719445,1.3576417,1.3925028,0.98441041,0.90190583,0.68105495,0.21818182,0.077922076,0.053755146,0.038339946,0.026114304,0.014919139,0.013787157,0.0095573831,0.0089297611,0.0066770096,0.46150672,59333,127.70534,253.17661,154.12987,0,0,28.75,79,172,0,0,98,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,9227.1787,9237.7266,9225.3975,11998.31,12716.516,1.4838204,1.4821566,1.4839672,1.14878,1.0857127,19,10,0.89999998,1.321878,36.545029,24.48324,22.248779,18.15173,14.392596,10.13193,36.545029,24.48324,22.248779,18.15173,14.392596,9.4901047,0.71656924,0.44514981,0.2889452,0.1815173,0.11894708,0.074141443,5.4828749,565.82837,42.033504,20.16498,17.48197,16.619701,0.58088237,0.33804321,0.18453379,0.09989962,124.58334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51,55,28,28,5,5,1.0,1.0,51,-23,0.54901963,-1.6428572,0.17857143,908.82416,1.7809315,0,0,0,0,0,0,907.04321,94.361916,96.902084,171.64967,21.84379,7.938765,11.360349,0.0,0.0,35.550434,469.21713,28.423664,70.035774,43.034393,0.0,0.0,76.540794,49.49913,325.89627,223.67763,34.923889,7.9801702,24.148668,0.0,24.663788,283
O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2,BACE_282,1,Test,9.0,612.7782,5.9232998,5,3,7,45,0,2,6,104.71,94.751999,159.495,78.612,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,10,0,0,11,3,0,0,2,7,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.1388,0,27.537901,0,0.0,45.9739,5.1915998,0,0.0,2.8348999,18.849899,0.0,2.1396999,0.0,0.0,5.6652002,0,6.3196998,0.0,0.0,0,0.0,0.0,3.6536,0,0.0,0,0,18.7047,35.562901,18.9627,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0693998,0,2.7537999,0,0.0,4.1794,1.7305,0,0.0,1.4174,2.6928,0.0,2.1396999,0.0,0.0,5.6652002,0,6.3196998,0.0,0.0,0,0.0,0.0,3.6536,0,0.0,0,0,18.7047,17.781401,9.4813995,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,242,551.0,286,562.0,73,33.690083,1.9926199,2.1141829,0.1722856,7415,7.4898992,38.971115,34,3.0906284,0.19076073,1293.5277,214.60368,260.13245,96.5,32592,47953.0,49.323456,15,35154,75268.0,329.55554,225,4705,245,50.769264,6.8788309,2.1368265,1347,614,13.644444,1.9792593,26.465849,16.533291,13.14351,9.3758945,6.2126307,4.3383012,0.58813,0.3306658,0.18511985,0.1019119,0.055469915,0.031899273,5655.0181,517.51886,5.28297,47520,0.99199742,10.0,5.0,2.9791667,2.2805555,2.0133333,1.3054421,0.84637189,0.86018205,0.48657405,0.35118863,0.2,0.073529415,0.040810503,0.030818317,0.024552846,0.01517956,0.0099573163,0.010363639,0.0064022904,0.005164539,0.41161388,39373,112.91029,214.60368,135.67581,0,0,23.25,18,88,0,0,0,0,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6280.2383,6286.4214,6281.4307,8138.2788,8602.2822,1.3426514,1.3413128,1.3423965,1.0390834,0.98355752,17,9,0.8888889,1.1405737,31.390329,21.792463,20.010281,16.618078,12.879615,9.9251366,31.390329,21.792463,20.010281,16.139524,12.879615,9.4348879,0.69756287,0.43584928,0.28183493,0.18134297,0.11499656,0.073138662,5.1750083,489.56171,34.848,17.59429,14.564834,13.625019,0.58647269,0.34242016,0.17917839,0.10335196,96.25,1,0,1,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,45,50,36,38,6,4,0.66666669,1.5,72,-34,0.80000001,-1.8888888,0.11111111,789.28302,6.2302933,0,0,0,0,0,0,783.05273,82.235909,105.48208,94.436279,23.953293,10.296313,14.81474,0.0,0.0,0.0,458.06442,37.923359,35.876671,7.2262611,0.0,0.0,63.511436,72.592865,292.7962,218.89075,11.941755,0.0,23.859961,0.0,24.663788,282
Oc1ccc(cc1C1CCCCC1)CC[NH3+],BACE_271,1,Valid,3.6575773,220.3306,2.1761,1,2,3,16,0,0,2,47.869999,31.834,65.349602,29.979,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,3,1,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,22.687401,0,0.0,11.9237,2.3645,0,0.0,0.0,7.9046998,0.0,0.0,7.8042998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,14.5333,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,3.2411001,0,0.0,3.9746001,2.3645,0,0.0,0.0,2.6349001,0.0,0.0,7.8042998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,14.5333,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,78,141.0,89,149.0,22,11.325921,1.92,2.0296636,0.29714146,442,3.6833334,16.037172,10,2.227217,0.26874194,17.320509,46.969444,63.850559,33.5,1887,2545.0,9.40625,4,1817,3180.0,55.25,38,276,44,10.069061,3.9398077,1.180822,229,111,6.9375,0.953125,9.9134693,6.4203658,4.8316555,3.602392,2.704196,1.37046,0.61959183,0.37766859,0.21962069,0.12865686,0.077262744,0.041529093,342.16666,18.017771,2.4640834,36,1.1330057,2.5,1.5555556,0.875,0.72444445,0.4236111,0.22122449,0.043402776,0.03275384,0.015625,0.0,0.14705883,0.070707068,0.039772727,0.038128655,0.024918301,0.018435374,0.0062003969,0.010917948,0.015625,0.0,0.3717643,1261,31.960318,46.969444,47.784073,0,0,8.25,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.10715,380.16864,380.12381,406.88354,412.91769,2.2207913,2.2205217,2.2207148,2.1080115,2.0851102,9,5,0.80000001,1.8880228,11.380469,7.8088617,6.5069818,5.3189096,4.3375511,2.6818204,11.380469,7.8088617,6.5069818,5.3189096,4.3375511,2.6818204,0.71127933,0.4593448,0.2957719,0.18996106,0.12393003,0.081267282,2.8424461,103.48567,12.456747,6.0743804,5.2644629,4.7291889,0.55394346,0.32387432,0.18305898,0.1043241,31.833334,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,17,12,12,2,2,1.0,1.0,22,-10,0.75,-1.6666666,0.16666667,332.55789,7.0614104,0,0,0,0,0,0,325.49649,38.241879,25.739992,61.570232,0.0,5.29251,5.0651884,0.0,0.0,0.0,196.6481,23.447638,0.0,0.0,0.0,0.0,30.508081,21.079193,146.61107,65.727913,0.0,0.0,8.1883268,0.0,36.995682,271
s1cc(cc1)-c1cc2c(nc(N)cc2)cc1,BACE_268,1,Valid,4.4111681,226.29691,2.6273,1,1,1,16,0,0,3,67.150002,33.167999,67.216698,33.512001,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,3,2,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,25.906099,0.0,0,0.0,0.0,5.7066002,3.7246001,0.0,0.0,8.4443998,0.0,0,0.0,0.0,0.0,0,0.0,5.5190001,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.4486001,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,3.2383001,0.0,0,0.0,0.0,1.9022,1.8623,0.0,0.0,8.4443998,0.0,0,0.0,0.0,0.0,0,0.0,5.5190001,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.4486001,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,86,186.44444,101,211.0,22,12.424533,2.0869565,2.173923,0.28370041,435,3.625,16.010496,14,2.3112781,0.26841873,8.7749643,48.522221,63.641518,33.0,2005,3005.6667,9.171875,5,2077,4436.3335,54.375,42,198,34,7.0377889,1.6470712,1.1011266,243,110,6.875,1.265625,8.5516148,5.0166945,3.6556222,2.565243,1.5924959,0.99571836,0.53447592,0.27870524,0.14622489,0.077734634,0.040833227,0.021646051,290.85715,29.756153,2.2777252,175,0.83611572,3.0,1.7777778,0.52777779,0.91666669,0.29166666,0.16,0.10593821,0.058949042,0.024691358,0.0,0.16666667,0.071111113,0.023989899,0.050925925,0.020833334,0.015999999,0.01513403,0.014737261,0.012345679,0.0,0.3917439,1255,33.615078,48.522221,52.655922,0,0,7.4444447,2,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,301.34525,307.70892,301.35394,327.49158,329.47815,2.2751586,2.2367387,2.2750993,2.1190705,2.1082933,9,5,0.80000001,1.578788,11.311373,8.3264999,7.5539436,6.4968052,4.7476177,4.210979,10.957819,7.8264999,7.0560527,5.9822855,4.4397464,3.1130395,0.68486369,0.43480554,0.28224209,0.18128137,0.11383966,0.075927794,2.9298513,111.77782,11.582542,5.0117264,5.6066666,3.6280332,0.58035713,0.33679733,0.1843026,0.10689639,33.166668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,18,15,16,3,2,0.66666669,1.5,30,-14,0.9375,-1.8666667,0.13333334,227.82967,19.116322,0,0,0,0,0,0,208.71335,0.0,47.173035,51.037804,33.873695,3.9126544,0.0,4.2982249,0.0,7.0262613,80.507996,0.0,12.853045,9.4417677,15.935058,0.0,8.5799971,61.570015,1.9563272,90.395477,27.097986,0.0,0.0,0.0,0.0,268
O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2,BACE_267,1,Valid,4.415669,311.4213,3.5748,2,1,4,23,0,0,3,59.220001,48.167999,93.5308,41.167,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,5,1,0,0,1,2,2,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6122999,0,21.621201,0,0.0,17.7694,2.3134,0,0.0,1.9270999,4.3189998,4.2151999,0.0,0.0,9.6400003,0.0,0,0.0,0.0,0.0,0,0.0,6.2624002,4.3627,0,0.0,0,0,0.0,17.2239,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6122999,0,3.0887001,0,0.0,3.5539,2.3134,0,0.0,1.9270999,2.1594999,2.1076,0.0,0.0,9.6400003,0.0,0,0.0,0.0,0.0,0,0.0,6.2624002,4.3627,0,0.0,0,0,0.0,17.2239,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,118,258.0,137,271.0,35,16.701199,1.9436619,2.0670843,0.2446956,1308,5.1699605,22.776712,16,2.7144473,0.26620486,55.560776,79.128006,108.49419,48.5,5714,8248.0,17.489603,7,5933,11977.0,113.73913,84,684,73,18.084345,5.4552031,1.454205,504,234,10.173913,1.4139887,13.793875,8.5473356,6.5219131,4.9604063,3.4647887,1.741112,0.59973371,0.34189343,0.19182098,0.11273651,0.065373369,0.034139451,1066.3239,77.227806,4.7526264,210,1.0256803,4.0,2.8888888,1.4375,1.2977778,0.5486111,0.40408161,0.2986111,0.19753087,0.14125,0.061830424,0.16,0.084967323,0.04107143,0.046349205,0.021944445,0.018367346,0.014930556,0.0098765437,0.0078472225,0.0047561866,0.40535405,5190,49.770641,79.128006,68.783485,0,0,11.75,14,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1100.9166,1101.7444,1101.0453,1296.119,1349.073,1.717586,1.7163397,1.717393,1.4693605,1.4142212,13,7,0.85714287,1.4467701,16.233841,11.147867,9.8252258,8.4350357,6.4630222,4.0701194,16.233841,11.147867,9.8252258,8.4350357,6.4630222,4.0701194,0.70581913,0.44591469,0.28897721,0.19170535,0.12194382,0.079806261,3.5758739,176.91835,17.811199,8.3927336,7.1836734,6.4993329,0.57784677,0.34201917,0.17515539,0.095378563,48.166668,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,16,18,3,1,0.33333334,3.0,35,-17,0.69565219,-2.125,0.0625,422.35999,0.0,0,0,0,0,0,0,422.35999,44.203156,55.753033,55.431999,0.0,4.602582,0.0,4.2982249,0.0,7.0262613,251.04474,0.0,30.791382,10.146726,0.0,0.0,39.088078,45.187031,203.95961,58.109009,27.097986,0.0,7.9801702,0.0,0.0,267
O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2,BACE_266,1,Valid,4.8477116,311.4213,3.6993999,2,2,5,23,0,0,3,68.010002,48.167999,93.365501,41.167,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,5,1,0,0,1,2,2,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,24.8095,0,0.0,17.632999,2.6199999,0,0.0,1.7255,4.2318001,4.1669002,0.0,0.0,9.5517998,0.0,0,5.9387999,0.0,0.0,0,0.0,6.2003002,0.0,0,0.0,0,0,0.0,16.5161,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,3.1012001,0,0.0,3.5265999,2.6199999,0,0.0,1.7255,2.1159,2.0834,0.0,0.0,9.5517998,0.0,0,5.9387999,0.0,0.0,0,0.0,6.2003002,0.0,0,0.0,0,0,0.0,16.5161,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,116,252.0,132,261.0,32,16.988882,2.0,2.0931017,0.24261498,1398,5.5256915,23.129309,15,2.8927021,0.28720793,25.119713,77.105347,109.99676,48.5,6123,8784.0,19.595463,6,6409,12761.0,121.56522,90,726,82,18.301157,5.0615802,1.5526555,545,252,10.956522,1.6181475,13.553768,8.6301184,6.5335484,4.770443,3.3608871,1.7285411,0.58929425,0.34520474,0.19798632,0.11635227,0.067217737,0.03527635,1156.3239,83.745995,5.3603129,210,1.0356143,4.0,2.2222223,0.8125,1.2577778,0.56944448,0.26367345,0.2482639,0.14386496,0.10125,0.08662381,0.16,0.067340069,0.025390625,0.050311111,0.023726853,0.011985158,0.013792438,0.0084626442,0.0059558824,0.0057749208,0.36696479,5979,48.5844,77.105347,69.050476,0,0,11.75,14,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1195.869,1196.6068,1195.9844,1370.8959,1418.2729,1.5796692,1.5787108,1.5795202,1.3831596,1.3382726,14,7,1.0,1.3495606,16.070704,11.220346,9.7772923,7.9739838,6.2375631,4.0869999,16.070704,11.220346,9.7772923,7.9739838,6.2375631,4.0869999,0.69872624,0.44881386,0.29628161,0.19448741,0.12475126,0.083408162,3.6922002,171.3454,17.811199,8.909091,8.59375,6.8992,0.56873709,0.3216866,0.16742824,0.097326867,48.166668,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,16,17,3,2,0.66666669,1.5,32,-15,0.69565219,-1.875,0.125,419.64407,19.770582,0,0,0,0,0,0,399.8735,38.244507,47.173035,65.467857,19.770582,4.602582,0.0,4.2982249,0.0,0.0,240.0873,0.0,37.570381,9.4417677,0.0,0.0,39.088078,31.462297,198.85854,58.109009,37.133846,0.0,7.9801702,0.0,0.0,266
O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1,BACE_264,1,Valid,5.3009434,606.77698,4.3000002,3,4,14,45,0,3,5,101.52,97.584999,177.8205,83.501999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,19,2,0,0,2,5,0,1,0,0,1,0,2,0,0,0,0,0,2,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.1934996,0,15.3471,0,0.0,75.026199,2.75,0,0.0,2.8336999,14.3168,0.0,0.43470001,0.0,0.0,5.2701001,0,12.3468,0.0,0.0,0,0.0,0.0,8.1982002,0,0.0,0,0,18.488501,37.77,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5967002,0,2.5578001,0,0.0,3.9487,1.375,0,0.0,1.4169,2.8634,0.0,0.43470001,0.0,0.0,5.2701001,0,6.1733999,0.0,0.0,0,0.0,0.0,4.0991001,0,0.0,0,0,18.488501,18.885,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,232,531.0,268,536.0,68,32.87915,1.9636364,2.0764253,0.17439727,7738,7.8161616,39.329704,29,3.2503414,0.1991078,1383.8923,208.66351,261.7999,95.5,33250,50143.0,61.638519,13,35104,79244.0,343.9111,231,5081,262,41.808323,7.3383861,2.4462223,1417,659,14.644444,2.0967901,26.102484,15.570284,12.146151,8.3883848,5.7520223,3.5628986,0.58005518,0.31776088,0.18128583,0.098686874,0.05530791,0.030452125,6842.7998,506.1423,5.92906,6480,0.95328265,9.5,4.4444447,3.2013888,2.6905556,1.7055556,1.372517,0.84729308,0.70246756,0.50782406,0.27150697,0.19387755,0.066334993,0.04707925,0.040765993,0.022441521,0.017373633,0.010725229,0.0090059945,0.0064281528,0.0035724603,0.41403231,42724,109.3303,208.66351,135.19594,0,0,23.25,67,85,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6711.4287,6718.5444,6712.5317,8384.0137,8838.3174,1.422007,1.4204782,1.4217709,1.1382235,1.080003,19,10,0.89999998,1.2433114,31.649843,21.809301,19.537365,15.888,12.464705,8.6903152,31.649843,21.809301,19.537365,15.888,12.464705,8.4345722,0.70332986,0.44508776,0.29160246,0.18691763,0.11985294,0.075308681,5.2562981,467.62518,36.284882,18.123413,16.785467,14.613464,0.57520282,0.3290202,0.17388801,0.10146567,97.583336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,49,29,29,5,5,1.0,1.0,53,-24,0.64444447,-1.6551725,0.1724138,796.39453,1.7809315,0,0,0,0,0,0,794.61359,68.385376,180.90106,96.780678,0.7049579,11.289978,4.6843634,0.0,0.0,0.0,433.6481,18.41943,43.36063,7.4839597,0.0,0.0,145.85995,53.898548,189.09929,259.26819,28.15395,0.0,16.168497,10.018279,24.663788,264
O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1,BACE_263,1,Valid,5.4436975,266.31769,0.6832,1,1,2,20,0,0,3,57.93,41.417999,75.035103,37.356998,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,10,0,0,0,2,2,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0064001,0,0.0,0,0.0,35.515598,0.0,0,0.0,3.8505001,4.5605998,0.0,0.27739999,0.0,0.0,0.0,0,5.6318002,0.0,0.0,0,0.0,0.0,3.3922,0,0.0,0,0,0.0,16.037901,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0064001,0,0.0,0,0.0,3.5516,0.0,0,0.0,1.9252,2.2802999,0.0,0.27739999,0.0,0.0,0.0,0,5.6318002,0.0,0.0,0,0.0,0.0,3.3922,0,0.0,0,0,0.0,16.037901,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,108,257.0,133,281.0,36,14.503975,1.92,2.0651414,0.26257688,700,3.6842105,18.990967,17,2.0638652,0.20827746,43.462627,70.484528,84.56469,42.5,3071,4985.0,11.7,7,3067,7862.0,70.0,44,520,50,16.802055,5.8011651,2.1931019,263,124,6.1999998,0.83999997,11.206315,6.4585938,4.8564606,3.7159622,2.5128393,1.4785886,0.56031573,0.29357243,0.15176439,0.079063028,0.041880652,0.02142882,534.53333,44.251541,1.8385707,180,0.88071734,4.0,3.3333333,2.6111112,1.3177778,0.75055557,0.35437641,0.15972222,0.0,0.0,0.0,0.18181819,0.10416666,0.072530866,0.037650794,0.022075163,0.016108019,0.019965278,0.0,0.0,0.0,0.45431498,1916,45.794445,70.484528,59.82616,0,0,10.25,6,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,556.125,556.51154,556.18726,651.06976,676.44788,2.3386083,2.3370342,2.3383572,2.0216894,1.9534838,8,4,1.0,1.8898243,14.164926,9.6595373,8.6114397,7.9400339,6.3298793,4.2885737,14.164926,9.6595373,8.6114397,7.9400339,6.3298793,4.0885897,0.70824629,0.4390699,0.26910749,0.16893689,0.10549799,0.063884214,3.0455539,162.41975,14.917356,6.0117188,4.25,4.4839473,0.58485389,0.37272465,0.21629383,0.12554727,45.416668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,22,17,17,3,3,1.0,1.0,31,-14,0.85000002,-1.6470588,0.17647059,325.54535,10.525093,0,0,0,0,0,0,315.02026,30.069088,79.693512,60.618156,0.0,5.29251,0.0,0.0,0.0,0.0,149.8721,0.0,17.938335,17.304094,0.0,0.44725937,85.799973,5.29251,45.19006,107.62157,10.035862,-6.1064663,7.9801702,0.0,34.041992,263
O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1,BACE_262,1,Valid,6.0457573,503.6987,4.7490001,2,0,8,37,0,1,5,72.769997,70.000999,146.1454,65.321999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,13,0,0,8,3,0,0,2,4,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0419002,0,46.131302,0,0.0,30.7565,8.2883997,0,0.0,5.8115001,11.0371,0.0,0.0,0.0,11.701,0.0,0,0.0,0.0,0.0,0,0.0,0.0,10.3342,0,0.0,0,0,0.0,19.4856,8.7278996,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0419002,0,3.5486,0,0.0,3.8446,2.7628,0,0.0,2.9058001,2.7593,0.0,0.0,0.0,11.701,0.0,0,0.0,0.0,0.0,0,0.0,0.0,5.1671,0,0.0,0,0,0.0,19.4856,8.7278996,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,194,395.0,227,425.0,59,28.027121,2.0366971,2.1329153,0.18889078,4594,6.8978977,33.702293,26,3.2108498,0.2166381,127.07871,159.4659,203.21776,78.0,20176,27859.0,44.20599,11,21629,40532.0,248.32433,168,2972,194,26.047626,6.2476602,1.3794472,1097,502,13.567568,2.0964208,22.331514,14.3585,11.1728,8.7325659,6.5699725,3.5281494,0.60355449,0.3502073,0.19951428,0.11800765,0.069157608,0.036001522,3716.6572,331.39301,5.1051273,7560,1.0506219,6.0,3.7777779,2.375,1.9111111,1.0277778,1.0318367,0.72569442,0.52129,0.34687498,0.21456994,0.14634146,0.067460321,0.040254239,0.034747474,0.017720306,0.017790288,0.012511973,0.0093087498,0.0065448112,0.0045653176,0.35267961,23114,88.763565,159.4659,111.73335,0,0,18.5,25,48,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3942.6904,3946.603,3943.4802,5178.7368,5482.6621,1.4011059,1.3996836,1.4008244,1.0692676,1.0104021,18,9,1.0,1.2036265,25.614309,18.080521,15.925304,13.671801,11.166721,7.2081509,25.614309,18.080521,15.925304,13.671801,11.166721,7.2081509,0.69227862,0.4409883,0.28438044,0.18475406,0.11754443,0.073552564,4.7362218,362.35815,28.525877,14.0625,11.955185,10.841761,0.5749678,0.33737993,0.18231767,0.10191461,72.5,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37,41,28,30,5,3,0.60000002,1.6666666,57,-27,0.75675678,-1.9285715,0.10714286,690.69067,4.9869161,0,0,0,0,0,0,685.70374,90.654266,68.639977,58.322124,9.4996948,2.646255,14.81474,0.0,0.0,0.0,446.11359,9.4996948,17.938335,14.262961,4.9869161,0.0,52.436165,67.477531,373.41507,96.227631,20.071724,0.0,12.664534,0.0,21.710098,262
O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1,BACE_261,1,Valid,6.2757239,343.40179,1.051,2,1,3,26,0,1,4,70.82,53.751999,98.014397,49.028,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,13,0,0,0,2,4,0,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0475998,0,0.0,0,0.0,45.667801,0.0,0,0.0,3.8756001,9.0021,0.0,0.2132,0.0,0.0,0.0,0,5.7593999,0.0,0.0,0,0.0,5.7681999,3.441,0,0.0,0,0,0.0,16.6311,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0475998,0,0.0,0,0.0,3.5129001,0.0,0,0.0,1.9378,2.2505,0.0,0.2132,0.0,0.0,0.0,0,5.7593999,0.0,0.0,0,0.0,5.7681999,3.441,0,0.0,0,0,0.0,16.6311,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,142,341.0,174,375.0,47,19.473787,1.9872612,2.1148667,0.22660775,1507,4.6369233,24.273067,22,2.4400206,0.20425069,72.629196,102.58495,123.05405,55.0,6658,10768.0,19.142012,9,6954,17880.0,115.92308,77,1012,92,20.502384,6.236629,2.2933409,490,225,8.6538458,1.1686391,14.385579,8.3796921,6.3129406,4.7996144,3.2902215,1.9491925,0.5532915,0.28895488,0.1503081,0.078682207,0.041648373,0.021419698,1151.9,109.25691,2.996968,1080,0.86686468,5.0,4.0,2.8611112,1.46,1.1116667,0.75523806,0.43927154,0.15748614,0.091566361,0.041016225,0.1724138,0.095238097,0.060874704,0.031739131,0.023652483,0.01936508,0.014642385,0.0068472237,0.0061044237,0.0068360376,0.43087733,5160,62.591702,102.58495,78.124123,0,0,13.0,30,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1185.137,1185.7139,1185.229,1325.4001,1363.0314,1.9706821,1.9697838,1.9705399,1.7822541,1.7391795,11,6,0.83333331,1.5662357,18.148054,12.625864,11.298205,10.366127,8.4392939,5.7184782,18.148054,12.625864,11.298205,10.366127,8.4392939,5.5184937,0.69800204,0.43537462,0.26900488,0.16993651,0.10682651,0.064168535,3.6132841,237.87794,19.322235,8.1632652,5.9972839,6.0666361,0.58486933,0.36687604,0.20918074,0.11967128,57.75,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,23,23,4,4,1.0,1.0,42,-19,0.88461536,-1.6521739,0.17391305,401.61005,10.525093,0,0,0,0,0,0,391.08493,30.069088,88.273506,91.584236,21.84379,9.205164,0.0,0.0,0.0,0.0,160.63425,0.0,27.380104,17.304094,0.0,0.44725937,77.219978,24.408833,68.990173,139.90804,10.035862,-6.1064663,7.9801702,0.0,34.041992,261
O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1,BACE_260,1,Valid,6.3477535,546.68042,2.4159999,4,4,13,40,0,3,4,110.75,89.667999,154.9518,71.214996,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,13,3,0,0,2,5,0,0,0,0,1,0,2,0,0,0,0,0,2,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.8357,0,12.5444,0,0.0,50.640598,3.5404,0,0.0,2.4786,13.2936,0.0,0.0,0.0,0.0,5.1732998,0,11.4129,0.0,0.0,0,0.0,0.0,7.9059,0,0.0,0,0,17.871,34.944599,7.8938999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2786002,0,2.5088999,0,0.0,3.8954,1.1801,0,0.0,1.2393,2.6587,0.0,0.0,0.0,0.0,5.1732998,0,5.7065001,0.0,0.0,0,0.0,0.0,3.9530001,0,0.0,0,0,17.871,17.4723,7.8938999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,202,503.0,231,486.0,58,28.432585,1.9047619,2.0356488,0.1875391,6198,7.9461536,36.397644,24,3.3634608,0.23159397,3334.72,169.86969,228.57776,86.5,26295,41078.0,55.639999,12,27368,66136.0,309.89999,210,3996,231,40.228882,6.2924962,2.1192789,1302,614,15.35,2.385,23.416874,13.607594,10.39911,7.1176724,4.663959,2.918443,0.58542186,0.31645569,0.17929499,0.098856561,0.055523325,0.031381108,5465.0332,343.2966,6.5837293,1080,0.94936705,8.5,3.7777779,2.6041667,2.1655555,1.2538888,1.0025851,0.59729308,0.55709875,0.40344906,0.23038872,0.19767442,0.065134101,0.044899426,0.04010288,0.021618774,0.017589211,0.010298156,0.010316644,0.0076122466,0.0044305525,0.41524586,35731,92.237068,169.86969,121.38425,0,0,21.75,67,137,0,0,0,0,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5341.5117,5347.8232,5342.5479,6924.5054,7344.4746,1.4628444,1.4611028,1.4625639,1.1339549,1.0699785,20,10,1.0,1.271244,28.484552,19.316902,17.169174,13.872471,10.457257,7.473937,28.484552,19.316902,17.169174,13.872471,10.457257,7.1711879,0.7121138,0.44923028,0.29602024,0.19267321,0.12449116,0.08149077,4.9981298,376.19174,32.904274,16.740786,15.882283,13.771084,0.57464284,0.32960203,0.16879594,0.096372016,89.666664,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,43,23,23,4,4,1.0,1.0,42,-19,0.57499999,-1.6521739,0.17391305,728.81305,1.7809315,0,0,0,0,0,0,727.0321,77.234657,134.95747,96.780678,10.456923,8.6437235,9.7495518,0.0,0.0,0.0,390.99002,28.171394,43.36063,7.4839597,0.0,0.0,77.219978,68.412292,175.71371,243.59019,34.010311,0.0,16.168497,10.018279,24.663788,260
O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1,BACE_258,1,Valid,6.7212462,372.4397,2.1852,2,1,4,28,0,1,4,67.160004,57.918999,106.6345,52.752998,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,13,0,0,0,2,5,0,1,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7609,0,0.0,0,0.0,47.393101,0.0,0,0.0,3.9419,11.3509,0.0,0.2334,0.0,0.0,0.0,0,5.8348999,0.0,0.0,0,0.0,0.0,3.4841001,0,0.0,0,0,0.0,16.869801,7.7465,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.8805001,0,0.0,0,0.0,3.6456001,0.0,0,0.0,1.971,2.2702,0.0,0.2334,0.0,0.0,0.0,0,5.8348999,0.0,0.0,0,0.0,0.0,3.4841001,0,0.0,0,0,0.0,16.869801,7.7465,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,152,369.0,186,399.0,51,20.572401,1.9421965,2.0849161,0.22047406,1884,4.984127,25.936256,23,2.6100054,0.2047831,172.76863,113.40815,136.69942,59.5,8198,13199.0,22.010204,10,8488,21690.0,134.57143,92,1192,110,22.186268,6.329412,2.3105457,570,264,9.4285717,1.3265306,15.846614,9.0530167,6.803196,5.2078156,3.5593348,2.1430945,0.56595051,0.29203281,0.15118213,0.080120243,0.042373031,0.021868311,1456.9667,128.80652,3.3933215,1080,0.87609839,6.0,4.2222223,3.0486112,1.7711111,1.2297223,0.7772789,0.5139243,0.25196838,0.21625772,0.11070503,0.19354838,0.093827158,0.05977669,0.035422221,0.0241122,0.018076254,0.015115421,0.0089988708,0.0094025088,0.0073803351,0.4582797,6934,67.827248,113.40815,84.330582,0,0,14.25,6,36,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1477.3274,1478.0153,1477.4761,1711.7051,1768.0592,1.9507881,1.9499642,1.9506199,1.7253419,1.6794147,12,6,1.0,1.5430536,19.725405,13.557715,12.101074,11.117017,8.9652357,6.2719669,19.725405,13.557715,12.101074,11.117017,8.9652357,6.0719829,0.70447868,0.43734568,0.26891276,0.17103103,0.10672899,0.065290138,3.7466853,261.94116,21.240376,9.0133333,6.4975009,6.8373775,0.58475959,0.3691276,0.20696917,0.11863555,61.916668,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,31,23,23,4,4,1.0,1.0,42,-19,0.8214286,-1.6521739,0.17391305,447.86758,10.525093,0,0,0,0,0,0,437.3425,42.762726,105.4335,60.618156,9.7519655,9.205164,5.0651884,0.0,0.0,0.0,215.0309,9.7519655,17.938335,17.304094,0.0,0.44725937,85.799973,34.945156,57.883694,177.84555,10.035862,-6.1064663,7.9801702,0.0,34.041992,258
s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1,BACE_257,1,Valid,7.0457573,445.5119,4.1146998,3,0,3,32,0,2,5,113.96,77.251999,120.9108,56.111,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,10,1,0,1,2,6,0,1,0,1,0,0,0,0,1,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7923,0,4.3126001,0,0.0,32.9319,0.9465,0,2.5634,2.6199999,8.8135996,0.0,0.31459999,0.0,9.6127005,0.0,0,0.0,0.0,10.4054,0,6.9886999,0.0,7.0142002,0,0.0,0,0,0.0,16.7626,0.0,0.0,0.0,0.0,15.8597,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5243001,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.7923,0,2.1563001,0,0.0,3.2932,0.9465,0,2.5634,1.3099999,1.4689,0.0,0.31459999,0.0,9.6127005,0.0,0,0.0,0.0,10.4054,0,6.9886999,0.0,3.5071001,0,0.0,0,0,0.0,16.7626,0.0,0.0,0.0,0.0,15.8597,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5243001,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,180,462.44446,222,466.33334,59,23.868237,1.9492385,2.1083009,0.20468679,2804,5.6532259,29.247883,29,2.8797352,0.20494227,706.76306,137.26465,164.59958,69.0,12351,20895.666,31.828125,13,13070,37020.332,175.25,118,1832,134,38.88398,6.2357006,2.2090082,758,346,10.8125,1.5859375,17.325731,10.159893,8.0304956,6.2230768,4.0947142,2.9373219,0.5414291,0.28221923,0.14871287,0.079783037,0.041360747,0.022252439,2049.7505,209.69983,3.6626236,5220,0.84665775,7.5,5.3333335,2.5972223,2.791111,1.6952778,0.89405894,0.68331915,0.49436256,0.315,0.25059074,0.20833333,0.098765433,0.044020716,0.048966862,0.032601494,0.017881179,0.014538705,0.012359064,0.0092647057,0.0092811389,0.4867315,11735,79.958961,137.26465,100.29404,0,0,16.444445,59,25,23,0,45,0,0,0,0,5,0,11,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2079.2798,2233.1191,2078.3369,2639.0869,2672.8579,1.7934299,1.661679,1.7939816,1.4258715,1.4193645,14,7,1.0,1.3356384,22.811008,15.832937,14.952533,14.065474,10.800656,9.2224379,22.457455,15.424689,14.326094,13.197786,10.138293,7.5483079,0.70179546,0.42846358,0.26529804,0.16920239,0.102407,0.061871376,4.1116991,321.97052,24.149569,9.8302975,7.7215276,7.4186702,0.59646577,0.37122509,0.19926226,0.11555818,77.25,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,36,26,28,5,3,0.60000002,1.6666666,53,-25,0.8125,-1.9230769,0.11538462,463.60187,0.0,0,0,0,0,0,0,463.60187,36.84874,80.26358,63.437569,0.0,32.117897,10.364537,2.1999605,0.0,17.775217,220.59436,0.0,31.49634,27.482035,18.7297,15.935058,34.319988,53.436314,119.78433,107.39688,37.662846,9.3782053,7.9801702,0.0,0.0,257
s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N,BACE_255,1,Valid,7.251812,324.40009,2.2888999,3,0,3,23,0,1,3,110.72,55.084999,89.2089,40.866001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,6,0,0,1,2,4,0,1,0,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.8389001,0,1.7704999,0,0.0,19.4174,0.0,0,2.934,2.5388,7.6121001,0.0,0.47710001,0.0,9.1815004,0.0,0,0.0,0.0,10.3884,0,6.5506001,0.0,2.8571999,0,0.0,0,0,0.0,15.2732,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5646999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.9195001,0,1.7704999,0,0.0,3.2362001,0.0,0,2.934,1.2694,1.903,0.0,0.47710001,0.0,9.1815004,0.0,0,0.0,0.0,10.3884,0,6.5506001,0.0,2.8571999,0,0.0,0,0,0.0,15.2732,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5646999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,124,308.44446,148,315.66666,38,16.008053,1.8278146,2.0057182,0.24993712,1207,4.770751,22.280281,19,2.6444628,0.24437301,373.94919,82.235497,106.58875,49.0,5174,8658.0,17.512287,9,5208,14358.0,104.95652,76,666,77,23.054953,5.0874138,1.8854839,452,214,9.304348,1.4480151,12.906696,7.1423726,5.7656293,4.0297937,2.4526408,1.5411837,0.56116068,0.2856949,0.15582782,0.082240686,0.04228691,0.022664467,914.66669,66.244133,3.5573719,180,0.85708469,6.5,3.7777779,1.8402778,1.8427777,0.83694446,0.43600908,0.37850764,0.2254976,0.14999999,0.11968166,0.25999999,0.1021021,0.048428364,0.054199345,0.030997943,0.018167045,0.019921456,0.012527645,0.0099999998,0.011968167,0.55634391,4426,51.791824,82.235497,72.317757,0,0,11.944445,37,21,20,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,922.44049,939.25977,922.52039,1077.8248,1106.2086,2.1030908,2.0549326,2.1029367,1.819003,1.7845707,12,6,1.0,1.6049707,16.966074,11.379795,10.882052,9.670578,7.1302562,5.6441269,16.61252,10.925671,10.346978,8.8978853,6.5580235,4.4122291,0.72228348,0.43702683,0.27964807,0.1815895,0.11306937,0.070035383,3.3872476,187.17174,18.295847,7.3959999,6.3792377,5.8833084,0.59787786,0.36086476,0.18085523,0.098908849,55.083332,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,17,17,3,3,1.0,1.0,31,-14,0.73913044,-1.6470588,0.17647059,360.6279,0.0,0,0,0,0,0,0,360.6279,40.088085,37.363598,74.199722,7.3786864,33.369267,0.0,1.4449441,0.0,0.0,166.78358,0.0,30.791382,9.7068186,18.7297,15.935058,17.159994,47.337059,101.42221,87.651955,14.535334,9.3782053,7.9801702,0.0,0.0,255
Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1,BACE_252,1,Valid,7.5850267,561.71002,4.1992002,3,3,14,41,0,3,3,106.15,97.334999,158.11501,73.028999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,13,3,0,0,3,5,0,0,1,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.4172,0,17.2873,0,0.0,46.585999,5.1524,0,0.0,4.4284,9.6643,0.0,0.0,9.0585003,0.0,0.0,0,11.6186,0.0,0.0,0,0.0,0.0,4.2934999,0,0.0,0,0,0.0,54.215801,0.0,0.0,0.0,0.0,16.4946,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8056998,0,2.8812001,0,0.0,3.5834999,1.7175,0,0.0,1.4761,1.9329,0.0,0.0,9.0585003,0.0,0.0,0,5.8092999,0.0,0.0,0,0.0,0.0,4.2934999,0,0.0,0,0,0.0,18.071899,0.0,0.0,0.0,0.0,16.4946,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,200,517.0,227,492.0,61,27.739439,1.8222222,1.9671222,0.18986773,6400,7.8048782,36.876667,21,3.3636835,0.22082938,27256.953,177.02858,234.59294,88.5,26356,42397.0,54.892326,12,26621,68110.0,312.19513,210,4190,254,52.045567,6.4604836,2.0393398,1277,620,15.121951,2.3378942,24.237274,14.349629,10.535656,7.0455832,4.8101711,2.7979407,0.59115303,0.33371231,0.18483607,0.10065119,0.057953868,0.032534193,5832.0,241.26517,6.4729128,216,1.0011369,8.5,4.6666665,2.5625,2.4755554,1.4027778,1.0383673,0.9357639,0.56739736,0.418125,0.38812366,0.19767442,0.081871346,0.042008195,0.041259259,0.021254208,0.016224489,0.014853396,0.0091515696,0.0073355264,0.007187475,0.4316324,35990,94.421936,177.02858,122.53785,0,0,22.75,41,75,0,0,43,0,0,0,26,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5518.2383,5523.8691,5517.6104,6726.3682,7064.062,1.8304517,1.8286793,1.8305162,1.5113947,1.4419731,20,10,1.0,1.585752,29.777445,19.709948,17.125269,13.76176,10.473699,7.1741762,29.777445,19.709948,17.125269,13.76176,10.473699,7.1741762,0.72627914,0.45837086,0.30044332,0.19659658,0.12618914,0.083420649,4.902071,384.95935,35.420456,18.680397,15.481775,16.138248,0.56724739,0.32830462,0.17017017,0.096658759,97.333336,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,43,18,18,3,3,1.0,1.0,33,-15,0.43902439,-1.6666666,0.16666667,766.11017,7.0614104,0,0,0,0,0,0,759.04877,81.936974,111.53997,134.24551,0.0,7.361351,10.364537,0.0,0.0,17.775217,402.88663,7.0614104,53.815006,31.780479,0.0,0.0,82.397156,75.769287,266.14325,162.42793,26.356907,0.0,23.363098,0.0,36.995682,252
O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C,BACE_251,1,Valid,7.6003261,730.93433,3.6357999,8,7,14,52,0,6,2,204.06,129.166,195.86481,81.540001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,10,0,0,5,9,0,0,6,1,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,1,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34.942902,0,27.4785,0,0.0,18.935101,13.1554,0,0.0,8.9322996,2.6565001,0.0,0.0,0.0,0.0,0.0,0,36.946999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,19.3155,115.1655,8.8732004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9917998,0,2.7478001,0,0.0,3.7869999,1.4617,0,0.0,1.4887,2.6565001,0.0,0.0,0.0,0.0,0.0,0,6.1578002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,19.3155,19.194201,8.8732004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,246,658.0,273,577.0,77,32.827034,1.7142857,1.8800327,0.17453566,12161,9.1711912,44.507458,22,3.5659451,0.20532705,152154670.0,247.72162,318.68301,115.0,48947,77971.0,75.58432,16,48663,122760.0,467.73077,327,7318,382,91.190689,6.7932229,2.6497602,1937,959,18.442308,2.7159762,31.958923,18.692734,14.913816,8.987977,5.8676381,3.5839934,0.6145947,0.35269311,0.21305452,0.11234971,0.063778676,0.036201954,10937.083,180.95461,8.3955307,96,1.0580794,12.0,5.7777777,3.5625,3.4311111,2.1458333,1.592653,1.5,1.0864198,0.71125001,0.68574631,0.2264151,0.082539685,0.046266235,0.040366013,0.02258772,0.016764769,0.014851485,0.010973937,0.0084672617,0.0091432845,0.4692322,80208,122.7438,247.72162,154.97816,0,0,31.0,119,366,0,0,0,0,0,0,254,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11051.893,11065.15,11054.103,14435.455,15327.605,2.3250329,2.3222198,2.3245699,1.7855396,1.6825035,24,12,1.0,2.1233175,38.793953,24.581203,22.233768,16.044538,12.14372,8.7705612,38.793953,24.581203,22.233768,16.044538,12.14372,8.7705612,0.74603754,0.46379629,0.31762525,0.20055673,0.13199696,0.088591531,5.4613776,524.10138,48.149521,26.020409,20.661158,24.093657,0.57390112,0.31448627,0.15741658,0.086466506,129.16667,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,52,53,22,22,2,2,1.0,1.0,42,-20,0.42307693,-1.8181819,0.090909094,1059.7354,0.0,0,0,0,0,0,0,1059.7354,153.00334,66.31749,215.93437,9.7519655,2.646255,0.0,0.0,0.0,0.0,612.08197,26.390463,110.02869,38.275341,0.0,0.0,123.93878,16.222702,497.84244,128.33354,60.215172,0.0,48.08918,0.0,10.399104,251
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1,BACE_247,1,Valid,7.9586072,419.53922,2.0543001,2,0,6,31,0,0,4,80.610001,65.001999,120.3105,54.535,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,8,0,0,8,1,0,0,3,4,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7192001,0,24.7388,0,0.0,28.3668,2.3594,0,0.0,5.9794002,9.5756998,0.0,0.0,0.0,10.5824,0.0,0,0.0,0.0,0.0,0,0.0,0.0,8.9771004,0,0.0,0,0,0.0,33.945702,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7192001,0,3.0922999,0,0.0,3.5458,2.3594,0,0.0,1.9931,2.3938999,0.0,0.0,0.0,10.5824,0.0,0,0.0,0.0,0.0,0,0.0,0.0,4.4885998,0,0.0,0,0,0.0,16.9729,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,162,373.0,190,385.0,50,22.769625,1.9578947,2.0844479,0.20956659,3020,6.4946237,29.466612,22,3.1233935,0.24808668,230.34105,121.73682,162.81569,66.0,13158,19579.0,33.76899,10,13900,30180.0,194.83871,141,1669,136,28.939198,5.8041387,1.6650375,874,404,13.032258,2.0353799,18.141281,11.154325,8.5453491,6.4794388,4.5301762,2.3533571,0.58520257,0.32806841,0.18181594,0.10450708,0.059607584,0.030563081,2407.8667,193.19385,5.4580221,1260,0.98420525,5.5,4.0,2.1875,1.76,0.88194448,0.72653061,0.51909721,0.33282942,0.24249999,0.17334965,0.16176471,0.08510638,0.043749999,0.040930234,0.021510839,0.019119225,0.014419368,0.0095094126,0.0075781248,0.0064203576,0.40368828,14818,71.272461,121.73682,93.197807,0,0,16.0,22,48,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2560.7856,2563.2407,2561.166,3137.5457,3294.2354,1.488633,1.4871836,1.4884101,1.2154125,1.1579797,17,9,0.8888889,1.2599276,21.794317,15.024878,13.371107,11.685923,9.0423555,5.7935648,21.794317,15.024878,13.371107,11.685923,9.0423555,5.7935648,0.70304251,0.44190815,0.28449166,0.18848263,0.11897837,0.075241104,4.2738528,274.78717,24.134949,11.421457,9.408,8.8921385,0.58187401,0.34632748,0.17678565,0.096088171,67.5,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,24,4,2,0.5,2.0,46,-22,0.7096774,-2.0,0.090909094,548.15656,4.9869161,0,0,0,0,0,0,543.16962,71.221458,68.639977,81.625107,0.0,7.361351,4.6843634,0.0,0.0,0.0,314.6243,0.0,35.876671,14.262961,4.9869161,0.0,56.248074,38.37645,252.49722,86.097252,20.071724,5.3646483,12.664534,0.0,21.710098,247
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N,BACE_242,1,Valid,8.5228786,455.53149,2.7325001,4,0,4,33,0,2,5,131.03,78.251999,125.0118,58.123001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,11,1,0,1,3,5,0,1,0,1,0,0,0,0,1,0,1,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7454,0,3.6877999,0,0.0,36.1441,0.77490002,0,3.0007,3.4405,9.2046003,0.0,0.16,0.0,9.5911999,0.0,0,0.0,0.0,10.7122,0,6.9074998,0.0,6.3364,0,0.0,0,0,0.0,33.205502,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5567999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.7454,0,1.8439,0,0.0,3.2858,0.77490002,0,3.0007,1.1468,1.8408999,0.0,0.16,0.0,9.5911999,0.0,0,0.0,0.0,10.7122,0,6.9074998,0.0,3.1682,0,0.0,0,0,0.0,16.6028,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5567999,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,184,458.44446,226,473.66666,60,24.561384,1.9507389,2.1049345,0.20177789,3056,5.787879,30.053144,29,2.9129186,0.20318183,634.33429,142.95734,171.53078,70.5,13426,22086.666,34.400368,13,14211,38149.0,185.21213,123,2053,154,39.370232,6.2563806,2.1866343,818,374,11.333333,1.6969697,17.933367,10.495288,8.2880392,6.3568215,4.1702332,2.9321053,0.54343534,0.28365642,0.15069161,0.080466099,0.041702334,0.022212919,2293.7012,227.93785,3.7304554,5220,0.85096931,7.5,5.1111112,2.9097223,2.76,1.6397222,1.0647619,0.73972505,0.48101693,0.37439042,0.24293643,0.2027027,0.092929296,0.048495371,0.046779662,0.029813131,0.02047619,0.014794501,0.010234403,0.0093597602,0.0086763008,0.47558501,13037,82.454323,142.95734,103.46413,0,0,16.694445,59,57,24,0,0,0,0,0,6,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2448.8809,2478.0481,2449.1531,2919.3757,3023.698,1.6559004,1.6316885,1.6557245,1.3935961,1.3499336,15,8,0.875,1.3373244,23.518114,16.378813,15.2025,14.221123,10.919043,9.2098322,23.164562,15.924689,14.667426,13.491567,10.301625,7.6207685,0.70195639,0.430397,0.26668048,0.17077932,0.10301625,0.062465314,4.1962199,333.95569,25.162222,10.46932,8.2598524,7.982769,0.59354258,0.36831728,0.19753626,0.11455582,78.25,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,27,5,4,0.80000001,1.25,50,-23,0.78787881,-1.7692307,0.15384616,482.79163,0.0,0,0,0,0,0,0,482.79163,37.553699,80.26358,99.829521,7.3786864,35.726814,0.0,1.4449441,0.0,0.0,220.59436,0.0,48.729717,10.411777,18.7297,15.935058,42.899986,54.19133,116.7025,135.60637,14.535334,9.3782053,15.671634,0.0,0.0,242
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C,BACE_241,1,Valid,8.7447271,659.81482,2.6861,5,4,15,47,0,4,4,150.03,112.919,181.0948,85.565002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,17,3,0,0,2,7,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.4474,0,7.8448,0,0.0,63.229698,3.5717001,0,0.0,2.0359001,15.415,0.0,0.0,0.0,0.0,5.0222001,0,11.5685,0.0,0.0,0,0.0,0.0,2.9965,0,0.0,0,0,17.9811,69.641197,8.0956001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8956001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.8619001,0,2.6149001,0,0.0,3.7193999,1.1906,0,0.0,1.0179,2.2021,0.0,0.0,0.0,0.0,5.0222001,0,5.7842999,0.0,0.0,0,0.0,0.0,2.9965,0,0.0,0,0,17.9811,17.410299,8.0956001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8956001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,238,611.02368,272,530.76923,72,32.303787,1.8371335,1.9883687,0.17594352,8942,8.2719707,40.884171,28,3.3623428,0.20232178,170817.95,218.59552,278.21252,100.66666,37472,59587.691,67.713898,15,38646,97356.156,380.51065,259,5711,303,64.791801,6.8216534,5.4356451,1583,754,16.042553,2.1765504,27.388451,16.04192,12.259027,8.3934784,5.3178849,3.0281756,0.58273304,0.32083839,0.17766707,0.099922366,0.053178851,0.029117072,8016.6665,430.85007,6.3706741,1296,0.96251512,11.0,5.3333335,2.9375,2.5777779,2.2013888,1.3869387,0.84375,0.93726379,0.745,0.53739411,0.22,0.077294685,0.040798612,0.037359096,0.029351853,0.017556187,0.010546875,0.012016202,0.0088690473,0.0064746281,0.45379257,52305,112.77581,218.59552,149.34042,0,0,25.777779,39,162,23,0,0,0,0,0,136,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7325.0444,7459.2021,7326.2192,9468.9746,9870.9492,1.7055775,1.6770959,1.705308,1.3292205,1.2743036,21,11,0.90909094,1.4046173,34.226116,23.333248,22.068987,17.078806,12.677319,8.3673658,33.976116,22.438911,20.658302,16.277943,12.255724,8.0758457,0.7228961,0.44877821,0.29939568,0.19378503,0.12255724,0.077652358,5.3088889,481.16092,40.273258,19.929947,17.518501,17.07753,0.58224416,0.32985216,0.16205107,0.089785054,112.47222,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,50,24,24,4,4,1.0,1.0,44,-20,0.5106383,-1.6666666,0.16666667,823.51074,1.7809315,0,0,0,0,0,0,821.7298,77.58493,162.72861,137.97887,9.7519655,12.653861,9.7495518,0.0,0.0,0.0,413.06293,28.171394,35.876671,13.558003,33.175568,0.0,102.95997,62.662544,169.47136,295.47968,33.920502,0.0,23.571255,0.0,24.663788,241
Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC,BACE_240,1,Valid,8.7695513,373.8797,1.7465,2,1,2,25,0,1,3,99.059998,53.862999,90.202003,44.356998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,4,0,0,2,2,5,0,1,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.0113,0,1.9642,0,0.0,12.4541,0.0,0,8.3792,4.0496001,9.4138002,0.0,0.7978,0.0,0.0,0.0,0,5.9017,0.0,0.0,0,0.0,5.6708999,3.4360001,0,0.0,0,0,0.0,15.6662,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.6048999,0.0,0.0,0,0,8.1222,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0037999,0,1.9642,0,0.0,3.1135001,0.0,0,4.1896,2.0248001,1.8828,0.0,0.7978,0.0,0.0,0.0,0,5.9017,0.0,0.0,0,0.0,5.6708999,3.4360001,0,0.0,0,0,0.0,15.6662,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.6048999,0.0,0.0,0,0,8.1222,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,134,315.04938,160,327.44446,42,17.106665,1.7964072,1.9823174,0.2417783,1501,5.0033336,23.904274,20,2.7590795,0.23493499,1098.1224,93.055748,119.17966,53.333332,6348,10023.889,20.256001,10,6346,15598.0,120.08,86,852,99,24.770823,5.219521,1.8869646,522,249,9.96,1.488,14.182746,7.6900125,6.0968828,4.1241975,2.6599333,1.5872264,0.56730986,0.28481528,0.15242207,0.077815048,0.04030202,0.020884559,1157.1333,77.351486,3.6295886,180,0.85444582,7.0,4.0,2.5347223,2.0027778,1.0836111,0.63442177,0.43753543,0.28143898,0.17,0.11968166,0.25925925,0.1,0.06035053,0.050069444,0.032836702,0.020465218,0.018230643,0.013401856,0.0099999998,0.009206282,0.56461364,5718,57.232471,93.055748,80.644966,0,0,12.861111,31,19,17,0,0,22,0,0,0,5,0,0,6,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1074.5658,1175.8505,1074.2758,1352.0626,1344.5654,2.3086035,2.0944872,2.309139,1.8511808,1.8776889,13,7,0.85714287,1.6470364,19.043423,12.533278,12.243354,10.725833,8.7284594,6.4333363,18.189871,11.836354,11.272611,9.3719463,7.4888577,4.856132,0.72759479,0.43838349,0.28181526,0.17682917,0.11346754,0.068396226,3.5133202,211.27827,20.684034,8.538168,7.1271453,7.0641503,0.59438097,0.35470319,0.18920429,0.10235058,57.861111,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,27,17,17,3,3,1.0,1.0,31,-14,0.68000001,-1.6470588,0.17647059,408.92545,38.900871,0,0,0,0,0,0,370.02457,53.680904,11.623604,91.584236,21.84379,3.4236808,1.9169697,2.1999605,28.375778,0.0,194.27652,0.0,27.380104,17.304094,0.44725937,29.973072,26.907076,36.607487,164.48135,53.766968,10.035862,0.0,7.9801702,0.0,34.041992,240
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C,BACE_239,1,Valid,8.9586077,701.9162,3.6277001,6,5,17,49,0,6,2,182.39,123.917,190.34019,82.236,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,2,0,0,8,8,0,0,4,4,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46.306599,0,5.5658998,0,0.0,29.153799,12.7146,0,0.0,5.7082,7.9173002,0.0,0.0,0.0,0.0,0.0,0,24.330601,0.0,0.0,0,0.0,0.0,3.0731001,0,0.0,0,0,18.8384,109.1482,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8857,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6307001,0,2.783,0,0.0,3.6442001,1.5893,0,0.0,1.4270999,1.9793,0.0,0.0,0.0,0.0,0.0,0,6.0826001,0.0,0.0,0,0.0,0.0,3.0731001,0,0.0,0,0,18.8384,18.191401,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8857,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,242,620.02368,274,516.76923,76,29.766764,1.6378831,1.8358085,0.18328807,10162,8.6411562,42.258709,26,3.472508,0.2043985,6234272300.0,230.54698,294.35574,106.16666,40440,63675.848,70.659721,19,39586,97624.156,414.77551,289,6163,300,85.553665,6.7505808,5.4723921,1662,829,16.918367,2.4573095,30.702841,17.428123,14.649137,8.6184893,5.4405293,3.2568424,0.62658858,0.34856245,0.20632589,0.10510353,0.056672182,0.031315792,9532.0,167.2661,7.6114702,36,1.0456874,14.5,6.8888888,3.875,3.4044445,2.7638888,1.5102041,1.234375,1.0279667,0.81562501,0.76869702,0.28999999,0.097026601,0.050986841,0.042555556,0.032138243,0.017560512,0.015053353,0.012690947,0.010069444,0.0094900867,0.5680815,62860,116.68712,230.54698,151.28207,0,0,28.527779,86,274,40,0,0,0,0,0,192,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8706.6904,8847.9404,8708.0195,11089.924,11557.989,2.5153019,2.4776042,2.5149221,1.9850835,1.9038793,22,11,1.0,2.1585343,37.464451,23.597549,23.661665,16.540854,12.185034,8.3409853,37.214451,22.703211,22.250982,15.739989,11.763439,8.0494652,0.75947857,0.45406422,0.3133941,0.1919511,0.12253582,0.077398703,5.1523023,494.72208,45.656849,21.405081,17.919455,19.944664,0.59436345,0.32288316,0.15571374,0.085770577,123.47222,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,49,50,12,12,2,2,1.0,1.0,22,-10,0.24489796,-1.6666666,0.16666667,966.41205,0.0,0,0,0,0,0,0,966.41205,137.32407,85.508636,185.22382,0.0,7.361351,4.6843634,0.0,0.0,0.0,546.30981,16.638498,78.532349,20.337006,33.175568,0.0,94.428604,65.388145,448.89539,129.11131,40.373608,0.0,39.531593,0.0,0.0,239
S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C,BACE_235,1,Valid,9.0,685.8009,2.602,5,3,11,48,0,5,5,141.24001,122.919,176.4442,80.085999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,10,4,0,0,2,8,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,4,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.4145,0,19.6089,0,0.0,32.914398,4.6069999,0,0.0,2.3494999,12.6718,0.0,0.0,0.0,0.0,4.9173999,0,5.882,0.0,0.0,0,0.0,0.0,7.6827998,0,0.0,0,0,18.4666,73.061897,8.7416,0.0,0.0,0.0,35.9235,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.0193999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.1381998,0,2.4511001,0,0.0,3.2914,1.1518,0,0.0,1.1748,1.584,0.0,0.0,0.0,0.0,4.9173999,0,5.882,0.0,0.0,0,0.0,0.0,3.8413999,0,0.0,0,0,18.4666,18.265499,8.7416,0.0,0.0,0.0,17.9617,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.0193999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,254,699.02368,299,560.23077,80,33.520184,1.8402556,2.010407,0.17272167,9024,8.0,41.161297,34,3.3109741,0.19152629,254458.91,233.3163,283.67166,105.66666,38385,63014.078,62.583332,18,40133,107594.92,376.0,250,6048,303,93.629128,6.7957644,5.7574048,1575,738,15.375,2.0989583,27.663027,16.637894,13.467148,9.6998186,6.9060068,4.3946042,0.57631302,0.31995949,0.17956197,0.099998131,0.057074435,0.032795552,7810.3335,543.00726,6.0576658,6480,0.9598785,12.5,6.2222223,4.75,3.1516666,2.1358333,1.3950113,1.0841837,0.97129315,0.69468361,0.60759103,0.24038461,0.08296296,0.059374999,0.03843496,0.025426587,0.016807364,0.012606787,0.011563013,0.0084717516,0.0076910257,0.49603304,51186,120.55886,233.3163,152.60205,0,0,27.277779,39,162,23,0,70,0,0,0,136,42,0,128,0,0,0,0,0,20,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,7318.2129,7686.1587,7315.8457,9720.7021,9972.377,1.5617038,1.4903939,1.5620241,1.1911123,1.1626377,20,10,1.0,1.2775389,34.836845,23.637287,22.919037,18.760576,15.229712,11.058197,34.586845,22.848612,21.600105,17.446188,14.108951,9.5691404,0.7205593,0.43939641,0.28800142,0.17985761,0.1166029,0.074179381,5.2448916,524.80072,39.586784,17.938362,15.110232,14.79421,0.59045136,0.34488228,0.18590483,0.10262936,122.47222,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,48,52,29,29,5,5,1.0,1.0,53,-24,0.60416669,-1.6551725,0.1724138,816.60651,1.7809315,0,0,0,0,0,0,814.82556,90.179482,102.3652,137.94724,0.0,12.653861,12.522928,0.0,0.0,35.550434,425.38739,28.423664,35.876671,43.034393,33.433266,0.0,17.159994,101.10316,208.37418,278.05728,22.982132,-0.073279694,23.571255,0.0,24.663788,235
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1,BACE_234,1,Valid,9.1549015,608.69531,3.0734999,5,3,11,44,0,5,5,104.71,107.668,160.4505,73.698997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,7,0,0,11,5,0,0,2,7,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.2889996,0,18.2621,0,0.0,37.18,6.9554,0,0.0,2.4487,11.1198,0.0,0.0,0.0,0.0,4.9521999,0,5.9021001,0.0,0.0,0,0.0,0.0,4.0068002,0,0.0,0,0,18.126301,36.419201,18.0961,0.0,0.0,0.0,35.4958,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.1444998,0,2.6089001,0,0.0,3.3800001,1.3911,0,0.0,1.2243,1.5885,0.0,0.0,0.0,0.0,4.9521999,0,5.9021001,0.0,0.0,0,0.0,0.0,4.0068002,0,0.0,0,0,18.126301,18.2096,9.0481005,0.0,0.0,0.0,17.7479,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,230,635.0,268,577.0,67,31.728422,1.9130435,2.0566955,0.17753164,7365,7.7854123,38.68528,30,3.2912478,0.20403472,18374.791,202.5834,254.84526,97.5,31652,52171.0,58.626034,15,33392,89964.0,334.77274,224,4874,262,71.205696,6.6689997,2.4038439,1438,668,15.181818,2.0702479,25.048052,15.103947,11.813895,8.4116468,5.6013355,3.9020209,0.56927389,0.31466556,0.1763268,0.097809844,0.053346049,0.031983778,6355.3667,480.32031,5.8240418,5400,0.94399667,10.0,4.2222223,3.6597223,2.5477777,1.6294445,1.1420408,0.9965632,0.72565508,0.52406633,0.43740636,0.20833333,0.06301824,0.054622721,0.036396824,0.022631172,0.015644394,0.013112674,0.0099404808,0.0077068582,0.0068344744,0.43140671,40938,107.22369,202.5834,134.05101,0,0,24.75,20,93,0,0,52,0,0,0,86,0,0,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6264.7144,6271.6733,6262.8843,8201.5742,8692.9678,1.4314194,1.4299271,1.4316709,1.1111885,1.0517362,20,10,1.0,1.2239513,31.216602,21.193913,19.365324,15.663827,12.512955,9.2345648,31.216602,21.193913,19.365324,15.663827,12.512955,8.4623995,0.70946825,0.44153982,0.28903469,0.18213752,0.11917099,0.075557142,5.1500249,456.33002,35.196232,16.815805,16.031528,13.451203,0.58011365,0.33490098,0.18649909,0.10297363,107.66666,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,48,28,28,5,5,1.0,1.0,51,-23,0.63636363,-1.6428572,0.17857143,752.25409,1.7809315,0,0,0,0,0,0,750.47314,73.028496,111.01847,104.15181,9.7519655,10.007607,16.425537,0.0,0.0,35.550434,392.31976,38.175629,35.876671,43.034393,0.0,0.0,25.739992,88.436226,201.8661,240.46561,30.424416,0.0,23.571255,0.0,24.663788,234
S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C,BACE_232,1,Valid,9.5228786,658.85022,2.1491001,8,5,19,45,0,6,1,206.2,117.583,170.2821,69.700996,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,5,0,0,1,8,0,0,4,2,0,0,0,0,0,0,4,0,0,0,0,1,0,0,1,0,0,1,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46.528599,0,11.0315,0,0.0,3.6201999,12.0912,0,0.0,5.1680002,4.4516001,0.0,0.0,0.0,0.0,0.0,0,23.9298,0.0,0.0,0,0.0,6.4110999,0.0,0,3.2154,0,0,18.746901,108.6275,8.1709003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7513001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6529002,0,2.2063,0,0.0,3.6201999,1.5114,0,0.0,1.2920001,2.2258,0.0,0.0,0.0,0.0,0.0,0,5.9823999,0.0,0.0,0,0.0,6.4110999,0.0,0,3.2154,0,0,18.746901,18.104601,8.1709003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7513001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,216,598.02368,238,475.30768,62,26.183245,1.5929203,1.7893455,0.19542867,8439,8.5242424,39.84306,21,3.4974396,0.22049259,1302966500.0,198.44333,265.76999,99.666664,32990,53103.848,64.420738,17,31708,81299.0,375.06668,259,5223,277,85.807991,6.3284793,5.4217291,1484,754,16.755556,2.6162963,28.638172,16.135956,13.894581,7.3344321,4.7691393,3.0272291,0.6364038,0.3585768,0.2205489,0.10946914,0.063588522,0.034400329,8315.2002,0.0,8.0060701,5,1.0757304,14.5,5.7777777,3.9166667,3.2449999,1.9444444,1.3764172,1.1875,0.94483024,0.62469137,0.63851237,0.32222223,0.091710761,0.063172042,0.047720589,0.025584795,0.019116906,0.016964287,0.01294288,0.008924162,0.010135117,0.60835862,51869,102.18651,198.44333,140.88385,0,0,27.777779,127,370,45,0,0,0,0,0,222,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7340.1846,7483.7393,7341.9746,10455.507,11122.604,3.3121078,3.2512195,3.3113055,2.3417516,2.204354,22,11,1.0,2.8985546,34.895535,21.619951,22.001644,13.534882,10.143131,8.1329451,34.645535,20.693174,20.619251,13.097601,9.6075897,7.3082333,0.7699008,0.45984831,0.3272897,0.19548658,0.1281012,0.088050999,4.9356279,417.67828,43.521976,20.882914,20.576799,20.197016,0.59119046,0.30165723,0.14927751,0.088586442,117.13889,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,45,5,5,1,1,1.0,1.0,9,-4,0.11111111,-1.6,0.2,932.93591,0.0,0,0,0,0,0,0,932.93591,144.86598,30.084743,191.13843,9.7519655,0.0,0.0,9.976306,0.0,0.0,547.11847,16.638498,77.124977,67.079109,11.530024,0.0,72.140068,33.299091,490.37335,72.910133,40.463421,8.8492842,32.128838,0.0,10.399104,232
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C,BACE_231,1,Valid,10.522879,1350.4733,-3.9500999,12,15,40,97,0,12,5,525.06,275.00201,335.81812,148.005,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,11,0,0,15,14,0,0,13,3,4,0,1,1,0,0,9,2,0,0,0,0,0,0,0,0,0,2,10,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28.502001,0,17.8356,0,0.0,53.6022,9.1504002,0,0.0,7.2210002,6.9910998,9.0397997,0.0,8.4200001,10.1531,0.0,0,51.710201,10.9238,0.0,0,0.0,0.0,0.0,0,0.0,0,0,36.496498,197.4346,0.0,0.0,46.211601,62.797501,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7502999,0,1.6214,0,0.0,3.5734999,0.65359998,0,0.0,0.55549997,2.3304,2.2599001,0.0,8.4200001,10.1531,0.0,0,5.7456002,5.4619002,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.248301,19.7435,0.0,0.0,15.4039,20.932501,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,480,1446.0,547,1263.0,149,62.999264,1.7373134,1.9145391,0.1259889,71522,15.361255,72.188347,49,4.3230972,0.18622199,3.8775023e+17,581.6908,705.80597,218.5,296100,518719.0,255.2252,34,305013,935012.0,1474.6804,1054,40806,1120,219.64426,7.2579632,3.3227363,6346,3048,31.42268,5.0368795,54.732189,31.735069,24.783628,16.080723,10.420991,6.7323227,0.5642494,0.3142086,0.17829949,0.095718592,0.053440977,0.029144255,69967.992,2455.8259,15.893091,5046,0.94262582,24.0,12.444445,6.8958335,6.5055556,4.458611,3.1422222,3.0842192,2.2849898,1.5034567,1.5027078,0.23762377,0.089528374,0.04628076,0.041174401,0.02463321,0.016803328,0.016063642,0.011146292,0.0075932159,0.0079931263,0.49084699,787536,247.6337,581.6908,290.75412,0,0,58.75,1056,3387,0,0,0,0,0,0,2323,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,64440.191,64528.855,64453.938,85287.125,90948.875,1.3385983,1.3367308,1.3383108,1.0104748,0.94728005,41,21,0.95238096,1.2101862,71.792862,45.845371,42.446686,32.031887,23.777504,18.526358,71.792862,45.845371,42.446686,32.031887,23.777504,17.920858,0.74013257,0.45391455,0.30537182,0.19066599,0.12193592,0.081089862,8.3041325,1252.0002,87.633759,44.8424,38.208008,40.512455,0.58275652,0.32539406,0.16436467,0.096077211,269.0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,97,101,24,28,5,1,0.2,5.0,55,-27,0.24742268,-2.25,0.041666668,1734.2042,82.471603,0,0,0,0,0,0,1651.7325,267.75031,144.81696,547.73535,21.84379,11.851419,0.0,8.5964499,0.0,0.0,731.60992,181.10986,199.01541,54.232014,0.0,0.0,145.90858,67.045227,513.69122,297.96426,121.6719,28.371866,80.218018,7.9801702,36.995682,231
O=C1NC(=NC(=C1)CCC)N,BACE_205,0,Train,2.6989701,153.1817,0.92820001,2,2,2,11,0,0,1,71.769997,28.500999,44.790501,18.617001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,1,0,0,0,1,2,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3706002,0,5.0862002,0,0.0,2.7846999,0.0,0,0.0,0.65280002,3.0692999,0.0,0.0,0.0,8.257,0.0,0,0.0,3.8317001,0.0,0,0.0,5.5608001,0.0,0,0.0,0,0,0.0,13.0769,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.3706002,0,2.5431001,0,0.0,2.7846999,0.0,0,0.0,0.65280002,1.5346,0.0,0.0,0.0,8.257,0.0,0,0.0,3.8317001,0.0,0,0.0,5.5608001,0.0,0,0.0,0,0,0.0,13.0769,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,50,152.0,54,146.0,12,6.7615728,1.6923077,1.8490804,0.38457066,158,2.8727272,11.041068,6,1.8676339,0.30640545,16.911535,26.0,36.71558,24.5,647,1200.0,5.1074381,3,549,1670.0,28.727272,21,85,21,12.212462,3.8103743,1.8463426,103,54,4.909091,0.8429752,6.424376,3.5780234,2.3719697,1.3191755,0.9127872,0.37931484,0.5840342,0.32527485,0.1694264,0.087945037,0.048041429,0.029178064,128.0,0.0,1.9449294,6,0.97582453,3.0,0.66666669,0.9375,0.53333336,0.2013889,0.039999999,0.0,0.0,0.0,0.0,0.27272728,0.047619049,0.078125,0.053333335,0.040277779,0.013333333,0.0,0.0,0.0,0.0,0.50541574,363,19.142857,26.0,32.999794,0,0,6.75,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,117.08334,117.19981,117.10317,147.54236,155.50591,3.1785777,3.1751983,3.1780164,2.5181015,2.3906381,6,3,1.0,2.3029892,8.2675848,5.2195454,4.5721507,2.9730659,2.7575836,1.2270955,8.2675848,5.2195454,4.5721507,2.9730659,2.7575836,1.2270955,0.7515986,0.47450411,0.32658219,0.19820438,0.14513598,0.094391964,2.2410092,54.712116,9.090909,4.1326532,4.4444447,3.4154158,0.55151516,0.29219776,0.17213634,0.081400268,28.5,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,11,6,6,1,1,1.0,1.0,11,-5,0.54545456,-1.6666666,0.16666667,212.33794,0.0,0,0,0,0,0,0,212.33794,18.919411,28.337147,63.260818,0.0,0.0,0.0,4.988153,0.0,0.0,96.832405,0.0,36.56451,9.4417677,0.0,0.0,14.755086,4.1643243,90.270241,10.762156,20.071724,19.40402,0.0,6.9041042,0.0,205
O1CC[NH+](CC1)CC(O)COc1cc(ccc1C)C,BACE_204,0,Train,2.6989701,266.35599,0.54100001,3,1,5,19,0,1,2,43.130001,40.000999,73.561699,33.088001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,3,1,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.6691999,0,16.493601,0,0.0,11.6215,1.3236001,0,0.0,0.0,7.7207999,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,3,0.0,0.0,0.0,0,0.0,0,0,15.8932,0.0,17.427299,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.3346,0,2.7488999,0,0.0,3.8738,1.3236001,0,0.0,0.0,2.5736001,0.0,0.0,0.0,0.0,0.0,0,0.0,0.0,0.0,3,0.0,0.0,0.0,0,0.0,0,0,15.8932,0.0,8.7137003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,92,223.0,102,200.0,24,13.117681,1.8688525,1.9945216,0.27610323,808,4.7251463,19.40793,11,2.5048003,0.29536507,52.69725,57.856819,84.110207,41.5,3426,5141.0,13.207756,5,3412,7524.0,85.052635,63,419,52,16.524498,4.0362859,1.7564701,349,168,8.8421049,1.3573407,11.815752,6.9435391,5.3002758,3.4990768,2.3051314,1.2573626,0.62188166,0.34717694,0.20385675,0.1166359,0.065860897,0.040560085,696.0,31.008741,4.6288476,36,1.0415308,4.0,1.7777778,1.0,0.92444444,0.31944445,0.2644898,0.17708333,0.10733182,0.081249997,0.045301501,0.2,0.068376072,0.041666668,0.04865497,0.017746914,0.016530612,0.01264881,0.0082562938,0.0067708334,0.0064716428,0.42065117,2955,37.813927,57.856819,57.985172,0,0,10.75,0,10,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,671.57141,672.29169,671.78882,1023.5529,1100.793,1.9935093,1.9913669,1.9928522,1.3009461,1.2093083,11,6,0.83333331,1.6538175,13.664926,9.1478672,8.0778475,6.1153679,4.6607881,2.9208982,13.664926,9.1478672,8.0778475,6.1153679,4.6607881,2.9208982,0.71920663,0.45739335,0.31068647,0.20384559,0.13316537,0.094222523,3.2209394,125.39039,15.39,7.6952662,8.0,6.2331657,0.5686717,0.31141558,0.15825187,0.089215882,40.0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,20,12,12,2,2,1.0,1.0,22,-10,0.63157892,-1.6666666,0.16666667,390.90915,-3.4995475,0,0,0,0,0,0,394.40869,57.418674,42.37849,30.524456,9.7519655,5.29251,5.0651884,0.0,0.0,0.0,240.47786,32.895149,0.0,0.0,0.0,0.0,17.159994,33.913879,65.744652,200.31023,20.365025,0.0,8.1883268,0.0,12.331894,204
n1c2c(ccc1N)cccc2,BACE_203,0,Train,3.0,144.1732,1.8115,1,1,0,11,0,0,2,38.91,24.000999,44.993198,22.153999,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,2,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,19.0119,0.0,0,0.0,0.0,1.4267,3.6861,0.0,0.0,8.2594995,0.0,0,0.0,0.0,0.0,0,0.0,5.3466001,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,3.1686001,0.0,0,0.0,0.0,1.4267,1.8431,0.0,0.0,8.2594995,0.0,0,0.0,0.0,0.0,0,0.0,5.3466001,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,56,136.0,64,152.0,14,8.1478672,2.0,2.097435,0.35033056,144,2.6181817,10.797481,9,1.823068,0.27753341,6.0,27.633333,35.775242,23.0,672,1129.0,3.322314,3,638,1649.0,26.181818,20,68,15,5.3636699,1.5127608,1.0937963,108,51,4.6363635,0.76033056,5.9886656,3.4739225,2.428818,1.6199578,1.0817963,0.49826559,0.54442412,0.28949356,0.15180112,0.080997892,0.043271851,0.023726933,91.14286,6.8883147,1.2072083,35,0.86848062,2.0,1.1111112,0.4375,0.55555558,0.083333336,0.039999999,0.0,0.0,0.0,0.0,0.16666667,0.069444448,0.03125,0.069444448,0.020833334,0.039999999,0.0,0.0,0.0,0.0,0.39763889,305,20.780952,27.633333,32.857964,0,0,5.5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,94.095238,94.190353,94.10939,115.43479,121.33334,2.9785831,2.9757018,2.9781539,2.4588618,2.3486652,6,3,1.0,1.9323193,7.6817985,5.3601732,4.7228408,3.8018718,3.1080687,1.8527291,7.6817985,5.3601732,4.7228408,3.8018718,3.1080687,1.8527291,0.6983453,0.44668111,0.29517755,0.19009359,0.12432275,0.088225201,2.3443933,61.877869,7.6388888,3.1640625,3.2653062,2.1972656,0.57056278,0.32466337,0.17729996,0.10129799,24.0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,12,10,12,2,0,0.0,0.0,24,-12,0.90909094,-2.4000001,0.0,171.70027,0.0,0,0,0,0,0,0,171.70027,0.0,64.333031,29.513493,0.0,1.9563272,0.0,4.2982249,0.0,7.0262613,64.572937,0.0,12.853045,9.4417677,0.0,0.0,25.739992,25.739992,1.9563272,68.871162,27.097986,0.0,0.0,0.0,0.0,203
n1ccc2c(cccc2)c1N,BACE_202,0,Train,3.0,144.1732,1.383,1,1,0,11,0,0,2,38.91,24.000999,45.3652,22.153999,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,1,2,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,18.9247,0.0,0,0.0,0.0,1.4259,3.8859,0.0,0.0,8.3799,0.0,0,0.0,0.0,0.0,0,0.0,5.2287002,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0.0,0,0.0,3.1540999,0.0,0,0.0,0.0,1.4259,1.943,0.0,0.0,8.3799,0.0,0,0.0,0.0,0.0,0,0.0,5.2287002,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,56,136.0,65,151.0,15,8.1478672,2.0,2.097435,0.35033056,140,2.5454545,10.699553,9,1.4949188,0.26659778,5.6568542,27.85,35.477543,23.0,655,1106.0,3.2231405,3,618,1621.0,25.454546,19,71,12,5.3027778,1.6450926,1.0665741,99,47,4.2727275,0.66115701,5.9886656,3.4698396,2.4173281,1.704459,1.143019,0.48505405,0.54442412,0.28915331,0.15108301,0.08116471,0.043962266,0.024252702,89.714287,6.7803473,1.0749454,35,0.86745989,1.5,1.3333334,0.6875,0.43555558,0.0625,0.0,0.0,0.0,0.0,0.0,0.125,0.083333336,0.045833334,0.048395064,0.020833334,0.0,0.0,0.0,0.0,0.0,0.32339507,285,20.933332,27.85,33.00486,0,0,5.5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,93.14286,93.206848,93.152382,107.49856,111.46667,3.010952,3.0091012,3.0106764,2.6563706,2.5755036,5,3,0.66666669,1.9931761,7.6817985,5.3770099,4.6165791,3.9331539,3.2599831,1.7565041,7.6817985,5.3770099,4.6165791,3.9331539,3.2599831,1.7565041,0.6983453,0.44808418,0.28853619,0.18729305,0.12538396,0.087825201,2.3238213,62.49115,7.6388888,3.1640625,2.8444445,2.1972656,0.5693723,0.34187329,0.1880309,0.094231665,24.0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,12,10,12,2,0,0.0,0.0,24,-12,0.90909094,-2.4000001,0.0,171.70027,17.562586,0,0,0,0,0,0,154.1377,0.0,47.173035,40.27565,28.484482,1.9563272,0.0,0.0,0.0,0.0,53.810783,0.0,12.853045,9.4417677,0.0,0.0,34.319988,10.536325,12.878222,64.572937,27.097986,0.0,0.0,0.0,0.0,202
Clc1cc(ccc1)CCc1cccnc1N,BACE_201,0,Train,3.0,232.70869,3.5697999,1,1,3,16,0,0,2,38.91,34.778999,68.057999,32.360001,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,7,0,0,0,0,4,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,4.9948001,0,0.0,23.410601,0.0,0,0.0,0.0,8.2608995,0.0,0.0,0.0,8.9650002,0.0,0,0.0,0.0,0.0,0,0.0,5.6437998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.3172998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.4974,0,0.0,3.3443999,0.0,0,0.0,0.0,2.0652001,0.0,0.0,0.0,8.9650002,0.0,0,0.0,0.0,0.0,0,0.0,5.6437998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.3172998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,78,169.60493,87,182.11111,20,11.325921,1.92,2.0296636,0.29714146,481,4.0083332,16.392693,10,2.227217,0.29691702,16.031219,45.669842,65.296852,33.333332,2077,3149.0,9.125,4,2053,4538.3335,60.125,45,242,32,9.4450836,1.8097194,1.0513629,244,117,7.3125,1.0625,8.8581934,5.1932788,3.6776867,2.4981401,1.6336957,0.79950857,0.55363709,0.30548698,0.16716757,0.096082315,0.054456525,0.033312857,391.16666,20.598007,3.6486959,36,0.91646099,3.0,1.5555556,0.75,0.60444444,0.29166666,0.12408163,0.16493055,0.07357017,0.015625,0.0,0.17647059,0.070707068,0.037500001,0.043174602,0.024305556,0.0095447404,0.013744213,0.0091962712,0.0078125,0.0,0.39245555,1510,31.180952,45.669842,50.442348,0,0,7.9166665,2,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.05603,384.72842,377.86063,412.67233,417.31009,2.1194835,2.0928364,2.1202734,1.9738644,1.9544806,9,5,0.80000001,1.6903355,11.880469,8.042695,7.1452222,5.5420113,4.3623362,2.3837621,11.380469,7.7540202,6.7369738,5.2798228,4.0936074,2.2069855,0.71127933,0.45611882,0.30622607,0.2030701,0.13645358,0.091957733,2.9230175,99.681709,12.901053,6.4050536,6.719933,5.1644959,0.56696427,0.31608382,0.15894552,0.080988936,34.777779,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,17,12,12,2,2,1.0,1.0,22,-10,0.75,-1.6666666,0.16666667,273.40475,0.0,0,0,0,0,0,0,273.40475,8.3286486,64.333031,40.27565,10.921895,5.29251,1.9169697,0.0,0.0,7.0262613,135.30978,0.0,12.853045,9.4417677,0.0,0.0,52.647068,39.361153,56.668633,75.335098,27.097986,0.0,0.0,0.0,0.0,201
n1c2c(nc(N)c1N1CCCC1)cccc2,BACE_200,0,Train,3.0604808,214.2664,2.2544,2,1,1,16,0,0,3,55.040001,32.667999,64.746597,28.818001,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,4,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,11.2671,0,0.0,13.0784,0.0,0,0.0,0.0,3.4881999,3.4886999,0.0,0.0,9.0588999,0.0,0,0.0,0.0,0.0,0,0.0,12.0167,3.9342,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.8168001,0,0.0,3.2695999,0.0,0,0.0,0.0,1.7441,1.7444,0.0,0.0,9.0588999,0.0,0,0.0,0.0,0.0,0,0.0,6.0084,3.9342,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,86,200.0,102,227.0,23,12.424533,2.0869565,2.173923,0.28370041,415,3.4583333,15.824076,14,2.2028196,0.25186801,7.5498343,49.140476,62.911537,34.0,1918,2899.0,8.390625,5,1981,4238.0,51.875,38,222,28,10.31441,1.9511867,1.1244445,221,100,6.25,1.03125,9.056819,5.6165152,4.1153231,2.9836848,1.718814,1.3182648,0.56605119,0.31202862,0.16461293,0.087755434,0.041922294,0.027463851,282.85715,28.937714,2.0751863,175,0.93608582,2.5,1.7777778,0.77777779,0.98666668,0.42722222,0.12081632,0.043438207,0.0095663257,0.0,0.0,0.1388889,0.071111113,0.033816423,0.049333334,0.026701389,0.012081632,0.0072397012,0.0047831628,0.0,0.0,0.34395564,1121,33.979366,49.140476,48.740105,0,0,8.0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,297.85715,298.38635,297.93588,416.58267,449.39999,2.3427472,2.3385046,2.3421147,1.6673591,1.5447761,8,4,1.0,1.656859,10.957819,7.8433366,6.9616961,6.0521765,4.6045446,3.6614535,10.957819,7.8433366,6.9616961,6.0521765,4.6045446,3.1698718,0.68486369,0.43574092,0.27846783,0.17800519,0.11230596,0.073717952,2.8937256,113.40906,11.111111,4.704,4.8166351,3.2666667,0.57745534,0.34561062,0.19620539,0.11130995,32.666668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,18,15,17,3,1,0.33333334,3.0,33,-16,0.9375,-2.1333334,0.06666667,262.01184,0.0,0,0,0,0,0,0,262.01184,21.821465,47.173035,38.955261,0.0,0.7049579,0.0,8.5964499,0.0,14.052523,130.70816,0.0,13.558003,18.883535,0.0,0.0,17.159994,26.05872,100.58228,51.645077,34.124249,0.0,0.0,0.0,0.0,200
Fc1ccc(cc1)CC1CC[NH2+]CC1,BACE_196,0,Train,3.3010299,194.26849,1.4164,0,1,2,14,0,0,2,16.610001,30.167,54.5956,25.580999,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,4,1,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,16.4055,0,0.0,13.3112,2.6522999,0,0.0,0.0,3.6429,0.0,0.0,0.0,0.0,5.0679998,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,15.599,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,3.2811,0,0.0,3.3278,2.6522999,0,0.0,0.0,1.8214,0.0,0.0,0.0,0.0,5.0679998,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,15.599,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,68,155.0,75,140.0,16,10.227308,2.0,2.0761642,0.31269383,329,3.6153846,14.437619,9,2.2709424,0.30857408,8.1240387,37.626587,53.658516,30.0,1451,2231.0,7.1428571,3,1435,3172.0,47.0,35,168,30,10.072762,4.6602287,1.8002523,206,98,7.0,1.0,8.3775997,5.4051442,4.1399913,2.9957128,2.1537285,1.0407772,0.5984,0.36034295,0.21789429,0.13616876,0.082835712,0.047308054,248.83333,14.911697,2.9519575,36,1.0810288,2.5,0.8888889,0.4375,0.49333334,0.069444448,0.16,0.11111111,0.037037037,0.015625,0.0,0.16666667,0.046783626,0.02734375,0.044848483,0.0063131312,0.017777778,0.018518519,0.012345679,0.015625,0.0,0.35622263,953,26.581745,37.626587,42.426044,0,0,7.5,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,281.95239,282.25949,281.5119,316.05457,328.4772,1.9588341,1.9572688,1.9610517,1.801053,1.7515862,9,5,0.80000001,1.6848415,9.8031187,6.8433366,5.8656359,4.5268402,3.459064,1.9970069,9.8031187,6.8433366,5.8656359,4.5268402,3.459064,1.9970069,0.70022273,0.45622244,0.30871767,0.20576546,0.13304092,0.090773039,2.7577603,82.291832,10.458692,5.143445,6.1392813,3.8424075,0.55952382,0.30222279,0.15525462,0.091788851,30.166666,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,15,12,12,2,2,1.0,1.0,22,-10,0.85714287,-1.6666666,0.16666667,275.02563,1.7809315,0,0,0,0,0,0,273.24469,26.35972,34.319988,24.663788,0.0,2.646255,5.6801744,0.0,0.0,17.775217,163.58049,1.7809315,0.0,17.775217,0.0,0.0,17.159994,22.563574,85.600815,99.801132,5.6801744,0.0,0.0,0.0,24.663788,196
n1cccc(NCc2ccccc2)c1N,BACE_194,0,Train,3.5086384,199.25169,1.8668,1,2,3,15,0,0,2,50.939999,32.000999,63.721401,29.906,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,8,0,0,0,0,3,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.2420001,0,0.0,27.2456,0.0,0,0.0,0.0,6.0999999,0.0,0.0,0.0,8.7881002,0.0,0,5.3376999,0.0,0.0,0,0.0,5.5068998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.2420001,0,0.0,3.4057,0.0,0,0.0,0.0,2.0332999,0.0,0.0,0.0,8.7881002,0.0,0,5.3376999,0.0,0.0,0,0.0,5.5068998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,72,174.0,80,185.0,18,10.920456,2.0,2.0709975,0.30260745,404,3.8476191,15.481427,9,2.1995811,0.30476192,7.8740077,41.364681,59.562088,31.5,1768,2855.0,8.124444,3,1760,4394.0,53.866665,40,208,31,7.268733,1.7110925,1.1310823,227,108,7.1999998,1.0133333,8.3504725,4.8436131,3.2753549,2.16432,1.3601494,0.59344101,0.5566982,0.30272582,0.16376774,0.090180002,0.050375901,0.028259095,326.66666,18.312099,3.5207474,36,0.90817744,2.0,1.3333334,0.4375,0.41333333,0.29166666,0.083265305,0.071180552,0.052658096,0.0,0.0,0.125,0.06666667,0.024305556,0.034444444,0.026515152,0.0069387755,0.0071180556,0.010531619,0.0,0.0,0.30152026,1226,28.689682,41.364681,45.357964,0,0,7.75,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,307.5238,307.91986,307.58273,396.37396,420.93332,2.1727722,2.1699338,2.1723492,1.6821498,1.5838645,9,5,0.80000001,1.6658522,10.510225,7.3601732,6.1032066,4.9595695,3.7475078,1.943639,10.510225,7.3601732,6.1032066,4.9595695,3.7475078,1.943639,0.70068169,0.46001083,0.30516034,0.20664872,0.13879658,0.092554241,2.870132,90.033455,11.484375,5.915,6.2222223,4.5286717,0.55587304,0.31431818,0.15816404,0.081634939,32.0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,16,12,12,2,2,1.0,1.0,22,-10,0.80000001,-1.6666666,0.16666667,258.70862,0.0,0,0,0,0,0,0,258.70862,6.176333,72.913025,57.090511,10.921895,2.646255,4.6843634,0.0,0.0,7.0262613,97.249977,0.0,19.632048,9.4417677,0.0,0.0,42.899986,19.80625,39.013111,90.781616,37.133846,0.0,0.0,0.0,0.0,194
o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C,BACE_193,0,Train,3.6020601,322.4241,1.9561,2,1,7,24,1,1,3,56.490002,48.501999,94.582497,46.264999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,10,0,0,0,0,5,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9103999,0,11.2869,0,0.0,37.5009,0.0,0,0.0,0.0,13.0987,0.0,0.0,0.0,9.4171,0.0,0,0.0,0.0,0.0,3,0.0,5.9633999,0.0,0,0.0,0,0,0.0,0.0,0.0,7.7209001,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9103999,0,2.8217001,0,0.0,3.7500999,0.0,0,0.0,0.0,2.6197,0.0,0.0,0.0,9.4171,0.0,0,0.0,0.0,0.0,3,0.0,5.9633999,0.0,0,0.0,0,0,0.0,0.0,0.0,7.7209001,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,120,273.0,135,287.0,30,17.682028,2.0,2.0891373,0.2378121,1580,5.7246375,24.00835,15,2.8920796,0.28383699,26.210686,81.232445,116.67136,50.5,6863,10539.0,22.666666,6,7155,16588.0,131.66667,97,832,78,12.101158,1.9257443,1.031222,563,263,10.958333,1.8819444,14.034742,8.3136787,6.257741,4.1625142,2.8007679,1.6372755,0.58478093,0.31975687,0.1840512,0.10152474,0.060886256,0.034835648,1347.1666,93.660698,5.3460026,180,0.9592706,4.5,1.7777778,1.3472222,0.75944442,0.62527776,0.2505669,0.21878543,0.16376922,0.096874997,0.057241093,0.17307693,0.052287582,0.044907406,0.028127572,0.024049146,0.0096371882,0.0087514175,0.0077985339,0.0060546873,0.0044031614,0.35469046,6927,50.487522,81.232445,72.569031,0,0,12.25,20,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1297.9762,1298.8176,1298.1224,1523.103,1581.5029,1.6431309,1.6421243,1.6429577,1.4172038,1.368784,14,7,1.0,1.3542061,16.777811,11.70351,10.224886,8.0723858,6.053277,4.1231441,16.777811,11.70351,10.224886,8.0723858,6.053277,3.6315622,0.6990754,0.45013499,0.30073196,0.19688745,0.13159299,0.086465769,3.8039129,179.73438,18.781065,9.6297579,11.293333,7.5357127,0.56686509,0.31684771,0.16848624,0.087306179,48.5,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,17,17,3,3,1.0,1.0,31,-14,0.70833331,-1.6470588,0.17647059,432.31732,-3.4995475,0,0,0,0,0,0,435.81686,29.4995,81.493027,63.369698,30.989069,7.938765,0.0,5.3718929,0.0,7.0262613,206.62912,5.261991,12.853045,9.4417677,0.0,0.0,42.899986,39.361153,57.397919,175.26999,72.127693,5.3718929,0.0,0.0,12.331894,193
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N,BACE_191,0,Train,3.8860567,254.2872,1.7381001,2,3,3,19,0,0,3,87.559998,44.001999,75.263802,34.915001,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,1,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,6,0,0,0,1,3,2,0,0,1,0,0,0,2,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,4.6455002,0,0.0,20.298599,0.0,0,0.0,0.64120001,5.5511999,4.3806,0.0,0.0,8.4911003,0.0,0,0.0,8.8162003,0.0,0,0.0,5.7470002,0.0,0,0.0,0,0,0.0,13.6182,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.3227,0,0.0,3.3831,0.0,0,0.0,0.64120001,1.8504,2.1903,0.0,0.0,8.4911003,0.0,0,0.0,4.4081001,0.0,0,0.0,5.7470002,0.0,0,0.0,0,0,0.0,13.6182,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,100,260.0,115,274.0,25,14.216292,2.0,2.1132476,0.26522034,773,4.5204678,19.200066,15,2.4392681,0.28309771,26.608269,60.080158,83.295845,41.0,3462,5892.0,12.177285,6,3612,10147.0,81.368423,61,387,41,15.86307,4.2819767,1.8728518,340,156,8.2105265,1.2742382,10.311128,6.1231875,4.5212431,3.102283,2.0128872,1.2379065,0.54269093,0.29158035,0.15590495,0.086174525,0.046811331,0.027509034,595.93103,51.805111,3.9886446,174,0.87474108,4.5,1.5555556,1.1944444,0.94166666,0.205,0.25963718,0.19529478,0.14035337,0.11749228,0.044691358,0.21428572,0.053639848,0.047777779,0.047083333,0.013666666,0.017309146,0.012205924,0.01002524,0.011749228,0.0074485596,0.42774287,2730,39.839249,60.080158,57.357704,0,0,10.0,31,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,587.03571,587.38306,587.09192,672.74609,695.61731,1.8459729,1.8449994,1.8458178,1.6408956,1.5944866,10,5,1.0,1.4189268,13.242276,9.2035103,8.4909668,6.6575909,5.4112802,3.64466,13.242276,9.2035103,8.4909668,6.6575909,5.4112802,3.2585771,0.69696188,0.43826237,0.29279196,0.18493308,0.12584372,0.081464432,3.2640219,136.00476,13.959184,6.1854935,7.3727999,4.5444441,0.58120298,0.32397059,0.17952767,0.09374924,44.0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,21,15,17,3,1,0.33333334,3.0,33,-16,0.78947371,-2.1333334,0.06666667,292.63733,0.0,0,0,0,0,0,0,292.63733,8.3286486,62.657139,89.831963,10.921895,4.602582,0.0,9.2863779,0.0,0.0,107.00871,5.773128,36.56451,9.4417677,0.0,0.0,17.159994,30.091227,72.618034,64.572937,20.071724,29.439884,0.0,6.9041042,0.0,191
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1,BACE_190,0,Train,3.9430952,317.35959,-1.0807,4,2,3,23,2,2,4,81.239998,53.084,80.653801,36.096001,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,4,2,0,0,2,2,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,14.537,0,0.0,14.0813,2.7748001,0,0.0,2.4308,4.4190001,0.0,0.64490002,0.0,0.0,4.4322,0,4.8158002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,32.410198,16.9072,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.4228001,0,0.0,3.5202999,1.3874,0,0.0,1.2154,2.2095001,0.0,0.64490002,0.0,0.0,4.4322,0,4.8158002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,16.205099,8.4535999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,128,327.0,156,314.0,38,17.682028,2.0444446,2.1571412,0.2378121,1195,4.72332,22.340836,21,2.6531467,0.24225412,22.135944,83.394592,106.33759,51.0,5408,8716.0,17.63327,8,5754,14714.0,103.91304,76,642,76,30.613304,5.51368,1.869485,476,214,9.304348,1.42155,12.917086,8.2148838,6.5808764,5.1985836,3.4312177,2.3365998,0.56161243,0.31595707,0.17318095,0.096270069,0.051988147,0.027816664,896.55634,95.475204,3.7151732,870,0.94787121,5.0,3.3333333,2.1736112,1.2911111,0.7052778,0.36507937,0.26566043,0.18973608,0.062507711,0.032853793,0.1923077,0.087719299,0.057200294,0.039124578,0.026121398,0.01521164,0.013982127,0.010540893,0.004167181,0.0032853791,0.4463751,4354,53.010006,83.394592,70.963409,0,0,12.5,4,41,0,0,0,0,0,0,34,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1039.1428,1039.7313,1039.3607,1396.1815,1471.1736,1.5854208,1.584543,1.5851047,1.2001183,1.1423378,12,6,1.0,1.3917766,15.863597,11.188307,10.240844,9.1426859,7.1780491,5.4856539,15.863597,11.188307,10.240844,9.1426859,7.1780491,4.9592066,0.68972158,0.43031952,0.26949587,0.16930901,0.10875832,0.067016304,3.5353229,194.83687,16.467455,6.7188368,6.094183,4.8105278,0.58819878,0.35842448,0.20065203,0.11506758,53.083332,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,26,19,22,4,1,0.25,4.0,43,-21,0.82608694,-2.2105262,0.052631579,380.03079,15.337919,0,0,0,0,0,0,364.69287,25.65509,34.466724,95.462852,23.308952,0.0,0.0,0.0,4.6843634,0.0,196.4528,21.537132,35.876671,6.5213032,0.0,0.0,25.739992,20.124977,88.552925,127.193,13.159866,0.31997105,7.9801702,0.0,33.024784,190
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1,BACE_188,0,Train,4.0,327.4024,1.4339,2,0,3,25,1,1,4,65.239998,49.251999,97.589897,48.525002,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,13,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.586,0,0.0,0,0.0,46.337601,0.0,0,0.0,4.6676998,9.6667004,0.0,1.1575,0.0,9.9628,0.0,0,0.0,0.0,0.0,0,7.1849999,5.7802,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.586,0,0.0,0,0.0,3.5644,0.0,0,0.0,2.3338001,2.4166999,0.0,1.1575,0.0,9.9628,0.0,0,0.0,0.0,0.0,0,7.1849999,5.7802,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,136,305.0,162,350.0,40,19.068323,2.0408163,2.1441278,0.22900435,1505,5.0166669,24.041397,21,2.7394705,0.23550183,25.337719,93.404594,119.26077,52.0,6729,10443.0,21.087999,8,7151,16900.0,120.4,85,885,85,13.276877,2.2378948,1.8398045,546,248,9.9200001,1.5296,13.977331,8.2283545,6.2598295,4.4353805,3.0092795,1.6955552,0.55909324,0.29386979,0.15649574,0.082136676,0.044254109,0.022020198,1125.0,110.74055,3.6672328,1080,0.88160938,5.0,3.3333333,2.0416667,1.2422222,1.1325001,0.45723355,0.25697988,0.23004849,0.094691359,0.020712171,0.17857143,0.083333336,0.051041666,0.033573572,0.031458333,0.014749469,0.0098838415,0.01095469,0.0059182099,0.0017260142,0.41948456,5744,57.845314,93.404594,74.484169,0,0,12.0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1140.5238,1141.2952,1140.6385,1313.5682,1361.4,1.831031,1.8297666,1.8308427,1.5864384,1.5302628,13,7,0.85714287,1.391755,17.277811,12.155615,11.123206,9.4933968,7.79778,5.2290039,17.277811,12.155615,11.123206,9.4933968,7.79778,4.9732609,0.6911124,0.43412912,0.27808017,0.17580365,0.11467323,0.069073074,3.705431,215.56172,18.367348,7.9349999,7.2600002,5.8297958,0.58304763,0.34590405,0.19284016,0.11079016,51.75,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,23,23,4,4,1.0,1.0,42,-19,0.92000002,-1.6521739,0.17391305,386.12775,5.2446146,0,0,0,0,0,0,380.88315,28.403383,94.379974,75.14566,18.319408,18.623276,0.0,0.0,0.0,0.0,151.25604,0.0,9.4417677,27.804478,0.0,0.0,68.639977,27.69632,71.981972,139.90804,20.071724,4.724575,0.0,3.5270081,12.331894,188
O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1,BACE_187,0,Train,4.0030508,296.32379,0.87709999,5,0,2,22,2,2,4,82.620003,47.750999,80.689301,37.137001,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,7,1,0,0,1,3,0,1,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,6.6157999,0,0.0,23.102699,1.0707999,0,0.0,1.2822,6.5756001,0.0,0.68610001,0.0,8.9688997,0.0,0,0.0,0.0,0.0,0,6.5337,10.8376,0.0,0,0.0,0,0,0.0,0.0,16.0298,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.2053001,0,0.0,3.3004,1.0707999,0,0.0,1.2822,2.1919,0.0,0.68610001,0.0,8.9688997,0.0,0,0.0,0.0,0.0,0,6.5337,5.4187999,0.0,0,0.0,0,0,0.0,0.0,8.0149002,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,122,320.0,148,330.0,37,17.276564,2.112,2.1930611,0.24058653,990,4.2857141,21.137342,20,2.4308321,0.2259392,10.677078,79.654366,98.598267,48.0,4510,7587.0,14.181818,7,4792,13272.0,90.0,63,594,66,19.960752,2.146646,1.7004158,390,175,7.9545455,1.1487603,11.97561,7.2350554,5.5136619,4.2584929,3.0507033,1.7296077,0.54434592,0.28940222,0.15315728,0.083499864,0.045532886,0.022757996,716.87354,79.597809,2.9971757,1044,0.86820662,4.5,2.8888888,1.7916666,0.84944445,0.77805555,0.38448977,0.16322987,0.099033132,0.052499998,0.012345679,0.18000001,0.08024691,0.048423424,0.024983659,0.025935184,0.016020408,0.0081614936,0.0066022086,0.0065625003,0.0061728396,0.39693579,3219,51.054619,79.654366,68.151817,0,0,11.5,36,47,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,785.16669,785.61414,785.26233,935.74615,972.08179,1.8609051,1.8599495,1.8607031,1.5973897,1.5458181,10,5,1.0,1.4826621,14.993353,10.777623,9.7425661,8.5175724,7.3298078,5.1674967,14.993353,10.777623,9.7425661,8.5175724,7.3298078,4.9117537,0.68151605,0.43110493,0.27062681,0.16701122,0.10940012,0.069179632,3.4090321,186.52342,15.5232,6.4814816,5.5514975,4.5733333,0.58062768,0.35398698,0.20981605,0.11994383,47.75,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,25,21,23,4,2,0.5,2.0,44,-21,0.95454544,-2.0,0.095238097,332.62247,19.116322,0,0,0,0,0,0,313.50613,31.95787,11.623604,81.245964,50.712078,14.309401,13.263793,0.0,0.0,0.0,129.50975,19.756201,12.853045,28.590353,0.0,0.0,25.739992,13.18258,57.001637,126.19743,39.542194,0.0,9.7590303,0.0,0.0,187
[nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1,BACE_186,0,Train,4.0268722,237.2997,2.6902001,1,2,3,18,0,0,3,54.700001,36.834999,73.413101,35.598999,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,8,0,0,0,0,3,2,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,5.1197,0,0.0,28.1576,0.0,0,0.0,0.0,6.6522002,4.5388999,0.0,0.0,8.8058004,0.0,0,0.0,4.9749999,0.0,0,0.0,6.0616999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.5597999,0,0.0,3.5197001,0.0,0,0.0,0.0,2.2174001,2.2693999,0.0,0.0,8.8058004,0.0,0,0.0,4.9749999,0.0,0,0.0,6.0616999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,94,210.0,108,236.0,23,13.810827,2.0769231,2.1538742,0.26908541,671,4.3856211,18.33919,14,2.4613202,0.29094145,9.9498739,55.33889,77.328369,37.5,3039,4718.0,11.283951,5,3193,7474.0,74.555557,56,334,42,8.6507282,1.6719526,1.0765555,321,146,8.1111107,1.2345679,10.05758,6.0857301,4.4530635,3.117552,1.9936101,1.2360907,0.55875444,0.30428651,0.16492827,0.091692701,0.051118206,0.029430728,513.16669,46.962437,3.8868935,174,0.9128595,3.5,1.5555556,0.75694448,0.75055557,0.205,0.17800453,0.16404478,0.10331633,0.071249999,0.024691358,0.175,0.057613168,0.032910626,0.044150326,0.014642857,0.01271461,0.011717484,0.0086096935,0.0089062499,0.0061728396,0.36626503,2317,37.217171,55.33889,54.009026,0,0,8.75,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,517.5238,517.79272,517.56384,577.85657,594.53333,1.803674,1.8028339,1.8035489,1.6358984,1.5957208,10,5,1.0,1.4018978,12.372033,8.8096628,7.845294,6.4264464,4.8838592,3.4575074,12.372033,8.8096628,7.845294,6.4264464,4.8838592,3.0714247,0.68733513,0.44048315,0.29056644,0.18901314,0.12522715,0.083011478,3.2162998,125.28233,13.005,5.9698215,7.2589793,4.3131962,0.5746032,0.32454282,0.17371844,0.094946139,36.833332,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,20,15,17,3,1,0.33333334,3.0,33,-16,0.83333331,-2.1333334,0.06666667,288.32831,0.0,0,0,0,0,0,0,288.32831,8.3286486,72.913025,56.084641,10.921895,4.602582,0.0,9.2863779,0.0,7.0262613,119.16486,5.773128,12.853045,9.4417677,0.0,0.0,25.739992,47.251221,64.03804,86.097252,27.097986,10.035862,0.0,0.0,0.0,186
S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1,BACE_182,0,Train,4.3851027,236.33321,2.3116,3,0,2,16,1,1,2,72.910004,33.584,67.766602,29.856001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,4,0,0,0,1,2,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1309004,0,5.3239002,0,0.0,14.6059,0.0,0,0.0,1.8085001,4.6452999,0.0,1.0865,0.0,9.0549002,0.0,0,0.0,0.0,0.0,0,6.6266999,0.0,0.0,0,0.0,0,0,0.0,0.0,7.4598999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,2.8208001,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0654998,0,2.6619,0,0.0,3.6515,0.0,0,0.0,1.8085001,2.3225999,0.0,1.0865,0.0,9.0549002,0.0,0,0.0,0.0,0.0,0,6.6266999,0.0,0.0,0,0.0,0,0,0.0,0.0,7.4598999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,2.8208001,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,82,180.44444,95,184.0,24,10.920456,1.8285714,1.9788749,0.30260745,437,3.6416667,15.974037,12,2.3112781,0.26867732,28.618176,47.738888,63.671234,34.0,1867,2767.3333,9.078125,5,1785,3762.3333,54.625,39,250,44,10.486073,1.7920184,1.4289635,231,112,7.0,1.125,9.5646753,5.2659812,4.0508585,2.9076831,1.844681,0.84942788,0.59779221,0.30976358,0.16878577,0.09692277,0.051241141,0.026544621,324.66666,17.096258,2.4320414,36,0.92929077,4.5,2.4444444,1.1875,0.71555555,0.54166669,0.22122449,0.10590278,0.057445202,0.015625,0.0,0.2647059,0.10185185,0.049479168,0.037660819,0.041666668,0.022122448,0.015128968,0.0143613,0.0078125,0.0,0.5547896,1258,32.648411,47.738888,52.154034,0,0,8.4444447,2,14,4,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,328.19644,342.29163,328.24576,436.01382,450.33652,2.5361941,2.4413054,2.5358646,1.9792882,1.9253427,9,5,0.80000001,1.9130033,11.949565,8.0921011,7.6510282,6.1783099,5.1360226,2.7922831,11.596012,7.6379771,6.9814525,5.669291,4.4929438,2.4130857,0.72475076,0.44929278,0.29089385,0.18897638,0.12480399,0.075408928,2.7648766,106.12195,12.944081,5.4291964,4.7286549,4.3922472,0.58266371,0.34061807,0.17050347,0.087332249,33.583332,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,17,12,12,2,2,1.0,1.0,22,-10,0.75,-1.6666666,0.16666667,294.85635,0.0,0,0,0,0,0,0,294.85635,43.286251,28.7836,20.071724,9.7519655,12.353073,5.0651884,0.0,0.0,0.0,175.54454,9.7519655,22.559864,0.0,0.0,0.0,34.225075,34.561337,92.380211,75.449745,25.928146,0.0,0.0,0.0,0.0,182
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1,BACE_178,0,Train,4.5654311,322.40091,1.2862999,0,1,4,24,1,1,3,66.129997,54.417999,89.873398,43.233002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,1,0,0,2,3,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.6799002,0,5.0159998,0,0.0,33.291801,0.97579998,0,0.0,2.5899999,8.0707998,0.0,1.5733,0.0,0.0,0.0,0,6.3814998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,14.6249,19.7129,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8399,0,2.5079999,0,0.0,3.6991,0.97579998,0,0.0,1.295,2.6903,0.0,1.5733,0.0,0.0,0.0,0,6.3814998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,14.6249,19.7129,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,126,300.0,145,301.0,36,16.988882,1.8823529,2.0296636,0.24261498,1317,4.771739,23.034227,18,2.4338937,0.22902162,148.18907,87.034958,112.33733,51.0,5669,8953.0,17.1875,8,5774,14055.0,109.75,77,786,78,22.377481,4.6361594,2.7694316,447,210,8.75,1.2083334,14.004212,8.1925411,6.9234891,4.2682204,3.1755433,1.8562261,0.58350885,0.31509772,0.18712132,0.094849341,0.052925725,0.029463908,1078.3286,74.969948,3.7286174,210,0.94529319,6.0,2.4444444,1.875,1.6488888,0.9375,0.73387754,0.41493055,0.19702695,0.086874999,0.041016225,0.23076923,0.066066064,0.052083332,0.048496731,0.026785715,0.021584634,0.013831018,0.0093822358,0.0057916665,0.0058594607,0.47479063,4654,53.816235,87.034958,70.609589,0,0,12.5,2,16,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1050.4464,1051.3232,1050.5942,1277.0258,1336.5107,2.0601091,2.0582857,2.0598116,1.6930561,1.6176565,11,6,0.83333331,1.6451049,17.15649,11.44429,11.02047,8.1120548,6.903182,4.6807675,17.15649,11.44429,11.02047,8.1120548,6.903182,4.6807675,0.71485376,0.44016501,0.29785055,0.18026789,0.11505304,0.074297898,3.5080414,195.77086,18.781065,8.1314831,7.8425927,6.363246,0.58616072,0.31974763,0.17415108,0.10617921,54.916668,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,16,17,3,2,0.66666669,1.5,32,-15,0.66666669,-1.875,0.125,416.72992,30.381344,0,0,0,0,0,0,386.34857,59.641411,78.747627,53.299545,0.0,7.6500583,0.0,0.0,0.0,0.0,217.39127,43.075066,0.0,12.023616,0.0,0.0,68.639977,38.648281,108.48739,99.216957,26.935366,0.31997105,0.0,7.0513902,12.331894,178
Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N,BACE_177,0,Train,4.5850267,348.8703,3.6591001,2,1,5,24,0,0,3,64.150002,51.778999,95.827103,41.823002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,8,0,0,3,1,0,0,1,2,2,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6403999,0,24.6332,0,0.0,9.7007999,2.3354001,0,0.0,1.9987,3.1738,3.9212,0.0,0.0,9.4702997,0.0,0,0.0,0.0,0.0,0,0.0,5.9738998,4.4078002,0,3.6839001,0,0,0.0,17.327299,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.3996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6403999,0,3.0792,0,0.0,3.2335999,2.3354001,0,0.0,1.9987,1.5869,1.9606,0.0,0.0,9.4702997,0.0,0,0.0,0.0,0.0,0,0.0,5.9738998,4.4078002,0,3.6839001,0,0,0.0,17.327299,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.3996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,124,269.60495,145,286.11111,36,17.106665,1.8947369,2.039649,0.2417783,1509,5.4673915,23.729399,17,2.8239348,0.27073485,141.34355,83.540329,115.62185,51.333332,6531,9251.1113,19.229166,8,6741,13123.777,125.75,94,762,80,21.302708,5.4162917,1.4370956,561,262,10.916667,1.4375,14.171459,8.7295399,6.6547074,5.0279779,3.4932821,1.8427244,0.59047747,0.33575153,0.18485299,0.10697826,0.063514218,0.031232618,1277.7759,88.836357,5.3562269,174,1.0072546,4.5,3.1111112,2.3888888,1.0444444,0.62194443,0.32408163,0.31512189,0.2572515,0.18500772,0.089586772,0.17307693,0.086419754,0.066358022,0.034814816,0.024877777,0.015432458,0.015005804,0.012250072,0.0092503857,0.0049770428,0.43748602,6338,52.072948,83.540329,74.960472,0,0,12.416667,25,21,0,0,0,25,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1260.1713,1271.6787,1260.0673,1609.5692,1697.5391,1.6946309,1.6831083,1.6946458,1.3290801,1.2591776,14,7,1.0,1.4184151,17.604084,11.847226,10.792642,9.0088768,6.913157,4.6929388,17.104084,11.558551,10.384394,8.7466879,6.6784492,4.2242055,0.71267015,0.44455963,0.28845537,0.18609974,0.12142635,0.07822603,3.6564438,187.11122,19.22394,8.8997297,8.1408806,7.1286607,0.58184522,0.34399489,0.1813446,0.098011091,51.777779,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,15,16,3,2,0.66666669,1.5,30,-14,0.625,-1.8666667,0.13333334,442.89764,0.0,0,0,0,0,0,0,442.89764,50.949566,38.593037,55.431999,0.0,9.0672436,1.9169697,8.5964499,0.0,0.0,278.34238,-0.30091545,30.791382,10.146726,0.0,0.0,40.255161,51.405811,232.29651,40.882919,20.071724,9.3681593,7.9801702,0.0,0.0,177
O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N,BACE_176,0,Train,4.5951662,340.3963,0.73659998,4,2,2,25,2,2,4,95.800003,59.500999,90.274101,39.146,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,1,1,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,4,1,0,1,2,2,0,2,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,18.183901,0,0.0,14.0017,1.0984,0,3.8452001,2.1907001,4.3425002,0.0,0.86830002,0.0,0.0,4.3650999,0,4.8024998,0.0,12.2441,0,0.0,0.0,0.0,0,0.0,0,0,0.0,32.696899,8.5084,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.5977001,0,0.0,3.5004001,1.0984,0,3.8452001,1.0954,2.1712,0.0,0.43419999,0.0,0.0,4.3650999,0,4.8024998,0.0,12.2441,0,0.0,0.0,0.0,0,0.0,0,0,0.0,16.348499,8.5084,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,140,343.0,172,344.0,44,18.662857,1.9736842,2.1096337,0.23147865,1467,4.8899999,23.843636,23,2.6130202,0.22897112,55.973209,94.940262,118.69262,54.5,6534,10415.0,18.6656,9,6872,17152.0,117.36,85,809,76,34.814613,5.7000508,2.227412,516,235,9.3999996,1.392,14.085808,8.9701719,7.4201102,5.9083843,4.0135665,2.6494684,0.56343228,0.32036328,0.17666928,0.098473072,0.054980364,0.028798569,1129.823,111.21531,3.9103584,870,0.96108991,6.5,4.0,2.6111112,1.6822222,0.82333332,0.5022676,0.42191043,0.29506016,0.11719907,0.053463932,0.23214285,0.095238097,0.059343435,0.043133903,0.025729166,0.017938128,0.018343931,0.012294173,0.0055809082,0.0041126101,0.50974458,5452,58.979702,94.940262,75.641724,0,0,13.25,19,41,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1273.8572,1274.5533,1274.113,1693.1443,1781.3322,1.6271276,1.6262289,1.6267993,1.2268963,1.1671755,12,6,1.0,1.4264694,17.493353,12.084883,11.119443,10.132025,7.8904448,6.0927677,17.493353,12.084883,11.119443,10.132025,7.8904448,5.5663204,0.69973415,0.43160295,0.26474866,0.16886708,0.10808828,0.067881957,3.6048903,221.2072,18.367348,7.197279,6.0,5.287797,0.59238094,0.37313429,0.20487495,0.11326309,59.5,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,19,22,4,1,0.25,4.0,43,-21,0.75999999,-2.2105262,0.052631579,409.66675,15.337919,0,0,0,0,0,0,394.32883,24.347712,28.427319,103.2057,23.308952,18.28244,0.0,0.0,4.6843634,0.0,207.41025,1.7809315,45.628635,6.5213032,18.28244,0.0,30.189354,29.023701,140.62303,89.171967,13.159866,-5.7194328,7.9801702,0.0,33.024784,176
O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1,BACE_175,0,Train,4.6020598,304.38559,4.4145002,2,1,5,23,0,0,3,48.139999,47.501999,94.634201,45.785999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,11,0,0,0,0,6,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6738,0,5.2061,0,0.0,40.0313,0.0,0,0.0,0.0,13.7408,0.0,0.0,0.0,8.9632998,0.0,0,0.0,0.0,0.0,0,0.0,6.2027998,0.0,0,0.0,0,0,0.0,0.0,7.6399999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.6738,0,2.6029999,0,0.0,3.6392,0.0,0,0.0,0.0,2.2901001,0.0,0.0,0.0,8.9632998,0.0,0,0.0,0.0,0.0,0,0.0,6.2027998,0.0,0,0.0,0,0,0.0,0.0,7.6399999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,116,274.0,132,292.0,32,16.988882,2.0,2.0931017,0.24261498,1340,5.2964425,22.856001,15,2.7729244,0.27309936,28.142494,78.039131,109.00258,48.0,5803,9112.0,19.674858,6,5987,14496.0,116.52174,85,725,75,11.312153,1.8030003,1.0901562,499,234,10.173913,1.6597353,13.197879,7.6921191,5.4861236,3.8281734,2.618809,1.4238403,0.57382083,0.30768478,0.16624616,0.09337008,0.051349193,0.029663339,1071.3334,77.590614,4.5685558,216,0.92305434,4.5,1.7777778,1.0,1.0266666,0.49305555,0.24653061,0.26041666,0.12723608,0.104375,0.065911643,0.18000001,0.053872053,0.03125,0.03802469,0.018963676,0.010272109,0.011837121,0.0070686713,0.0069583333,0.0050701261,0.35824665,5444,49.01535,78.039131,69.261368,0,0,11.5,2,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1053.4286,1053.7411,1053.5072,1178.9264,1207.7822,1.8036609,1.8032147,1.8035526,1.6504539,1.6192944,13,7,0.85714287,1.4233109,16.070704,11.241515,9.7088232,7.9189186,6.4477425,3.9616838,16.070704,11.241515,9.7088232,7.9189186,6.4477425,3.9616838,0.69872624,0.4496606,0.29420677,0.19314435,0.12642632,0.082535073,3.6341166,174.0457,17.811199,8.909091,8.59375,6.8992,0.56563145,0.32341596,0.1726512,0.095477872,47.5,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,18,18,3,3,1.0,1.0,33,-15,0.78260869,-1.6666666,0.16666667,386.24509,0.0,0,0,0,0,0,0,386.24509,21.022285,107.23302,29.513493,9.7519655,6.5589094,5.0651884,4.988153,0.0,7.0262613,195.08582,9.7519655,12.853045,9.4417677,0.0,0.0,60.059982,49.207546,61.511559,156.32124,27.097986,0.0,0.0,0.0,0.0,175
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C,BACE_174,0,Train,4.6197886,354.42609,3.4874001,3,2,5,25,0,1,3,92.360001,59.918999,98.414001,47.25,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,10,0,0,0,0,6,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.1009002,0,0.0,0,0.0,32.827599,0.0,0,0.0,0.0,11.3166,0.0,0.0,0.0,0.0,0.0,0,9.4874001,0.0,0.0,0,0.0,11.3215,0.0,0,0.0,0,0,0.0,29.0392,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7024,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.5504999,0,0.0,0,0.0,3.2828,0.0,0,0.0,0.0,1.8861001,0.0,0.0,0.0,0.0,0.0,0,4.7437,0.0,0.0,0,0.0,5.6606998,0.0,0,0.0,0,0,0.0,14.5196,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7024,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,130,342.02368,147,297.61539,35,17.682028,1.8867924,2.0284686,0.2378121,1630,5.4333334,24.362898,18,2.7736607,0.25614667,364.54218,89.354614,121.31304,52.666668,6968,11403.462,21.52,8,7109,18851.691,130.39999,95,885,85,25.018553,4.5830092,4.9384842,544,258,10.32,1.6128,14.191533,8.3276892,6.32342,3.7581768,2.5764937,1.4450976,0.56766135,0.30843294,0.16640578,0.085413106,0.045201644,0.02535259,1305.3334,87.258286,4.4750295,216,0.92529887,6.5,2.2222223,1.625,1.2666667,0.72916669,0.54367346,0.31770834,0.21793903,0.21249999,0.1691664,0.24074075,0.058479533,0.046428572,0.038383838,0.021446079,0.01941691,0.013813406,0.0094756102,0.010625,0.0105729,0.45880967,6720,54.913021,89.354614,83.393951,0,0,13.277778,26,52,22,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1141.131,1205.7102,1141.2866,1550.0742,1578.0967,2.1036899,2.009176,2.1033776,1.5631772,1.5229038,13,7,0.85714287,1.4884096,18.113596,12.831574,12.990121,8.5894527,7.3850837,5.0629401,17.863596,11.904799,11.607729,8.1521721,6.8495417,4.5477753,0.71454388,0.44091845,0.30546656,0.18527663,0.1201674,0.079785533,3.6929362,199.69176,20.239834,9.1280994,9.8417969,7.3900485,0.58580953,0.30439091,0.16496649,0.098425411,59.472221,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,27,18,18,3,3,1.0,1.0,33,-15,0.72000003,-1.6666666,0.16666667,392.96365,0.0,0,0,0,0,0,0,392.96365,24.315712,77.450134,83.512848,0.0,11.123885,22.632521,4.2982249,0.0,7.0262613,162.60406,0.0,0.0,25.404839,39.249611,0.0,51.479984,29.826937,85.649704,109.99847,51.354095,0.0,0.0,0.0,0.0,174
Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1,BACE_173,0,Train,4.6458917,460.36411,1.8615,3,2,3,28,3,3,5,97.309998,62.167999,109.8868,50.339001,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,7,2,0,0,2,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,9.4652996,0,0.0,24.192101,2.1967001,0,0.0,2.2493,10.7365,0.0,0.57910001,0.0,0.0,4.3779998,0,4.8051,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,32.6931,8.5656004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,2.9779,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.3663001,0,0.0,3.4560001,1.0983,0,0.0,1.1247,2.1473,0.0,0.57910001,0.0,0.0,4.3779998,0,4.8051,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,16.3466,8.5656004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,2.9779,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,160,358.51166,197,370.03705,50,21.671013,2.0363636,2.1683462,0.21481292,2044,5.4074073,26.40292,27,2.7083943,0.22675832,65.749527,111.89216,139.09418,59.75,9311,13629.259,22.214285,11,10140,21260.791,146.0,107,1092,88,30.986441,5.9632702,1.8917763,651,289,10.321428,1.5127552,15.112887,9.4377756,7.5770717,5.9621668,4.0695624,2.8587842,0.53974599,0.29493049,0.15785566,0.08640822,0.046245027,0.025754811,1527.3754,177.15094,4.4575353,5075,0.88479143,6.5,4.4444447,2.6111112,1.8866667,0.99000001,0.55442178,0.35941043,0.30462646,0.20719907,0.14396694,0.203125,0.092592597,0.052222222,0.042878788,0.026756756,0.016800659,0.012393463,0.010879518,0.0076740398,0.0059986222,0.46532303,8369,67.990585,111.89216,97.13829,0,0,13.569445,4,24,17,0,0,0,19,0,14,20,0,0,0,23,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1688.0393,1733.3247,1687.7817,2272.8235,2367.677,1.4715358,1.4411492,1.471603,1.0919608,1.0461535,13,7,0.85714287,1.2341876,20.656307,14.596791,14.169749,12.62031,10.421681,8.7203474,19.302753,13.565317,12.76995,11.452976,9.2792654,6.874289,0.6893841,0.42391616,0.26604062,0.16598517,0.1054462,0.068062268,3.9302595,263.97098,21.142279,8.6658134,7.4370308,6.5433946,0.5974915,0.3665995,0.20714913,0.12233703,62.166668,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,32,23,27,5,1,0.2,5.0,53,-26,0.8214286,-2.2608695,0.043478262,420.68631,15.337919,0,0,0,0,0,0,405.34839,10.230622,60.206715,85.458618,23.308952,2.646255,1.5455854,0.0,4.6843634,0.0,232.60519,11.532897,35.876671,6.5213032,0.0,17.065081,56.370598,44.061863,79.408447,115.36467,13.159866,0.31997105,7.9801702,0.0,33.024784,173
O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N,BACE_172,0,Train,4.7447276,257.3309,1.6864001,2,1,2,19,3,3,3,56.189999,42.417,73.592499,32.387001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,5,2,0,0,2,1,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.4717999,0,5.0924001,0,0.0,18.815701,4.0539999,0,0.0,2.9177999,2.8510001,0.0,1.2242,0.0,0.0,0.0,11,5.7526999,0.0,0.0,0,0.0,0.0,3.0076001,0,0.0,0,0,0.0,15.6215,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2358999,0,2.5462,0,0.0,3.7630999,2.027,0,0.0,1.4589,2.8510001,0.0,1.2242,0.0,0.0,0.0,11,5.7526999,0.0,0.0,0,0.0,0.0,3.0076001,0,0.0,0,0,0.0,15.6215,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,106,230.0,129,242.0,31,13.523146,1.8536586,2.0375426,0.27193251,697,4.0760236,18.700747,18,2.4392681,0.25176781,137.74977,62.405556,81.255836,40.5,3075,4781.0,12.387812,8,3094,7335.0,73.368423,52,406,51,18.072697,4.9406104,1.6342947,316,148,7.7894735,1.1911358,11.311128,6.693522,5.8799782,4.4358907,3.0223591,2.1214998,0.59532249,0.31873915,0.18374932,0.10561645,0.057025645,0.034778684,534.66669,46.479317,3.0705142,108,0.95621741,5.0,2.9444444,2.3611112,1.3966666,0.53833336,0.32086167,0.2638889,0.12345679,0.061249997,0.012345679,0.23809524,0.10153257,0.076164871,0.058194444,0.026916666,0.020053854,0.018849207,0.012345679,0.01225,0.012345679,0.56440252,2202,41.235641,62.405556,55.932869,0,0,9.75,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,609.46429,609.82806,609.52295,698.8606,722.75061,1.8319514,1.8309058,1.8317854,1.6166638,1.5688173,10,5,1.0,1.6277069,13.620955,9.0106554,8.7801027,7.3112011,5.6831312,3.747736,13.620955,9.0106554,8.7801027,6.8723688,5.6831312,3.6683543,0.71689242,0.42907885,0.27437821,0.17621459,0.10722889,0.062175497,3.0964167,144.55112,13.959184,6.1854935,4.7950053,4.5444441,0.60419798,0.36313102,0.19207153,0.11008675,42.416668,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,21,15,15,3,3,1.0,1.0,27,-12,0.78947371,-1.6,0.2,332.10864,0.0,0,0,0,0,0,0,332.10864,35.364365,37.648636,45.990231,0.0,18.427116,0.0,0.0,0.0,0.0,194.67828,0.0,40.498199,0.0,0.44725937,0.0,42.899986,14.302302,142.72,53.810783,10.035862,19.414068,7.9801702,0.0,0.0,172
[nH]1c2cc(ccc2cc1)-c1cc(ccc1)CNc1cccnc1N,BACE_168,0,Train,5.0409584,314.3837,3.1629,1,3,4,24,0,0,4,66.730003,49.168999,99.235901,48.039001,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,12,0,0,0,0,5,2,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.2572999,0,0.0,42.301399,0.0,0,0.0,0.0,11.0243,4.4218001,0.0,0.0,9.0572004,0.0,0,5.5416002,4.9818001,0.0,0,0.0,5.6740999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.2572999,0,0.0,3.5251,0.0,0,0.0,0.0,2.2049,2.2109001,0.0,0.0,9.0572004,0.0,0,5.5416002,4.9818001,0.0,0,0.0,5.6740999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,128,290.0,150,329.0,35,18.780642,2.1176472,2.1869912,0.23075163,1476,5.347826,23.661554,19,2.7568665,0.26444313,12.409674,84.884438,115.07003,50.0,6683,10413.0,20.25,7,7216,17212.0,123.0,91,768,76,11.286635,1.8712091,1.1473601,548,246,10.25,1.6666666,13.159874,7.9030142,5.7698345,4.1368322,2.685878,1.5731789,0.5483281,0.29270422,0.15594147,0.084425144,0.046308242,0.024971094,1134.7529,116.09094,4.5701509,1044,0.87811267,4.0,2.6666667,1.0069444,0.97277778,0.57277781,0.23356009,0.2673611,0.1718317,0.064691357,0.087233953,0.14814815,0.072072074,0.028769841,0.034742065,0.022029914,0.0086503737,0.011140047,0.0085915849,0.0040432098,0.0062309969,0.33818725,6065,53.314873,84.884438,72.408005,0,0,11.5,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1113.4286,1114.3469,1113.5652,1319.4523,1376.4,1.6438202,1.6425531,1.6436315,1.4035038,1.3495668,13,7,0.85714287,1.245168,16.35516,11.792827,10.416077,9.0551052,6.9901977,4.8843632,16.35516,11.792827,10.416077,9.0551052,6.9901977,4.4982805,0.68146503,0.43677133,0.2815156,0.18479806,0.12052065,0.077556558,3.7858093,194.58849,17.415638,8.1314831,8.297143,5.9006233,0.57738096,0.33975679,0.18034001,0.097930782,49.166668,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,27,21,23,4,2,0.5,2.0,44,-21,0.875,-2.0,0.095238097,364.39532,0.0,0,0,0,0,0,0,364.39532,6.176333,98.653023,83.661659,21.84379,8.5152369,4.6843634,4.2982249,0.0,7.0262613,129.53645,5.773128,19.632048,9.4417677,0.0,0.0,42.899986,51.415222,54.233231,133.83025,37.133846,10.035862,0.0,0.0,0.0,168
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N,BACE_167,0,Train,5.0506101,400.94489,4.4322,2,2,5,28,6,6,5,72.940002,57.444,109.5546,47.615002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,3,6,0,0,1,2,2,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8558998,0,23.195999,0,0.0,10.0715,15.1897,0,0.0,1.9678,3.3477001,4.1234002,0.0,0.0,9.9240999,0.0,0,6.5704002,0.0,0.0,0,0.0,6.2721,0.0,0,3.9287,0,0,0.0,18.108601,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.6367998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8558998,0,3.3137,0,0.0,3.3571999,2.5316,0,0.0,1.9678,1.6738,2.0617001,0.0,0.0,9.9240999,0.0,0,6.5704002,0.0,0.0,0,0.0,6.2721,0.0,0,3.9287,0,0,0.0,18.108601,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.6367998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,160,301.60495,195,335.11111,47,21.501114,2.0,2.1552289,0.21565996,2075,5.489418,26.512707,27,2.8154106,0.23001425,229.83472,110.89675,139.53279,59.333332,9507,12669.667,21.37245,12,10417,18142.445,148.21428,108,1126,101,25.338688,5.9943614,1.5143176,691,304,10.857142,1.4591837,16.403891,10.737423,9.2632551,7.490624,6.4121661,3.8766351,0.58585322,0.33554447,0.19298449,0.11180036,0.068214536,0.036572028,1656.9138,192.17531,4.9175525,3712,1.0066334,7.0,2.6666667,2.8541667,1.8005556,0.96222222,0.71927434,0.36979166,0.4106828,0.23814043,0.13722682,0.21875,0.055555556,0.060726952,0.043915987,0.025321638,0.022477323,0.012326389,0.013247832,0.0076819495,0.0062375823,0.46000361,8597,67.36908,110.89675,86.432182,0,0,13.416667,22,18,0,0,0,24,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1763.9402,1777.6804,1763.8527,2226.0603,2343.6907,1.4148322,1.4067061,1.4148017,1.1167527,1.0588086,14,7,1.0,1.2073672,19.913485,13.801046,13.380223,11.26195,10.187596,7.4475675,19.413485,13.512372,12.971975,10.999762,9.9528885,6.9788346,0.69333875,0.42226163,0.27024949,0.16417554,0.10588179,0.06909737,3.9592478,261.18005,20.363668,8.1844006,7.9113855,5.952301,0.59651363,0.35601264,0.21160161,0.12594722,57.444443,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,32,19,25,5,-1,-0.2,-5.0,51,-26,0.6785714,-2.7368422,-0.052631579,478.38351,0.0,0,0,0,0,0,0,478.38351,43.527237,38.593037,65.467857,0.0,9.0672436,1.9169697,8.5964499,0.0,0.0,311.21472,-0.30091545,37.570381,9.4417677,0.0,0.0,37.212799,46.808163,248.35503,51.840363,30.107586,9.3681593,7.9801702,0.0,0.0,167
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1,BACE_166,0,Train,5.1023731,345.4176,0.74519998,3,0,4,26,1,1,4,75.0,51.751999,99.617401,48.810001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,11,0,0,0,1,5,0,1,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7365999,0,5.8470001,0,0.0,40.302898,0.0,0,0.0,2.9927001,12.5587,0.0,1.5747,0.0,10.2691,0.0,0,0.0,0.0,0.0,0,0.0,11.2135,0.0,0,0.0,0,0,0.0,0.0,7.7767,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.7365999,0,2.9235001,0,0.0,3.6638999,0.0,0,0.0,2.9927001,2.5116999,0.0,1.5747,0.0,10.2691,0.0,0,0.0,0.0,0.0,0,0.0,5.6068001,0.0,0,0.0,0,0,0.0,0.0,7.7767,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,140,331.0,168,358.0,43,19.761471,2.0392158,2.1383972,0.22495227,1608,4.9476924,24.614595,21,2.6912539,0.2206821,33.030289,99.925117,124.67525,55.0,7090,11357.0,21.568047,8,7426,18764.0,123.69231,83,1058,104,15.857938,2.1511109,1.5952358,551,253,9.7307692,1.4230769,14.645092,8.6110344,6.4920278,4.9753799,3.3588569,2.1728959,0.56327277,0.29693222,0.15834214,0.087287366,0.04665079,0.02586781,1216.5,115.38417,3.2995656,1080,0.89079666,5.5,3.5555556,1.6597222,1.1133333,1.0941666,0.65219951,0.38633788,0.19629472,0.118125,0.074074075,0.18965517,0.086720869,0.038598191,0.026507936,0.026686992,0.018116653,0.012073059,0.0075497972,0.0069485293,0.0082304524,0.4128572,5948,61.012653,99.925117,79.041779,0,0,13.0,36,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1242.7976,1243.3696,1242.9193,1434.3152,1480.5995,1.8860562,1.8852844,1.8859006,1.6758652,1.6323693,13,7,0.85714287,1.4690789,17.984917,12.709476,11.228731,9.9125633,7.9637814,5.6670008,17.984917,12.709476,11.228731,9.9125633,7.9637814,5.340538,0.69172758,0.43825775,0.27387148,0.17390463,0.11060808,0.067601748,3.7246358,230.66624,19.322235,8.56633,7.1649542,6.3661785,0.57719779,0.35072577,0.19526154,0.11252388,54.25,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,23,23,4,4,1.0,1.0,42,-19,0.88461536,-1.6521739,0.17391305,415.0665,5.2446146,0,0,0,0,0,0,409.8219,39.404984,62.81855,90.913719,31.595757,9.205164,18.328981,0.0,0.0,0.0,162.79935,9.7519655,12.853045,24.128149,0.0,0.0,25.739992,44.856316,90.065392,149.7234,44.097675,0.0,1.5186687,0.0,12.331894,166
O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N,BACE_164,0,Train,5.154902,432.5181,3.957,4,3,7,32,1,1,3,121.11,77.751999,124.279,54.395,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,8,1,0,1,3,4,0,1,0,0,0,1,3,0,1,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.2239,0,6.7655001,0,0.0,27.0695,2.2595999,0,2.8532,3.7695,7.9745998,0.0,0.77630001,0.0,0.0,0.0,12,15.2364,0.0,10.2586,0,0.0,0.0,3.2865,0,0.0,0,0,0.0,32.501999,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7413001,0,2.2551999,0,0.0,3.3836999,2.2595999,0,2.8532,1.2565,1.9937,0.0,0.77630001,0.0,0.0,0.0,12,5.0788002,0.0,10.2586,0,0.0,0.0,3.2865,0,0.0,0,0,0.0,16.250999,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,164,426.0,189,426.0,48,21.671013,1.8028169,1.9683963,0.21481292,3687,7.4334679,30.830837,21,3.3348684,0.28044131,10477.722,122.27954,173.41878,69.0,15417,25610.0,39.367188,11,15691,42644.0,230.4375,175,1774,178,36.219028,5.8600736,2.0088813,1033,495,15.46875,2.4726563,18.528397,10.515193,8.6083097,5.2864771,3.706403,1.9598181,0.57901239,0.30927038,0.1793398,0.089601308,0.052948613,0.025787082,3025.0334,159.29184,6.7787857,180,0.92781115,9.0,4.0,2.8611112,1.8494444,1.2088889,0.61723357,0.5138889,0.24868512,0.22281635,0.22283439,0.2647059,0.083333336,0.059606481,0.043010335,0.029485095,0.017145377,0.01712963,0.0082895039,0.0085698599,0.0096884519,0.53127551,21192,71.066368,122.27954,94.756828,0,0,17.5,127,89,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3016.8215,3020.5774,3017.396,3886.2634,4123.7632,1.6325927,1.6305244,1.6322777,1.2647989,1.1915348,20,10,1.0,1.3370404,23.302753,15.196527,14.221617,11.054191,8.6718521,5.8310699,23.302753,15.196527,14.221617,11.054191,8.6718521,5.6310854,0.72821105,0.44695669,0.29628366,0.18735915,0.1238836,0.079311065,4.3359866,270.46494,26.602076,12.109375,11.328125,10.066704,0.58578867,0.33035442,0.17234093,0.095810093,77.75,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,34,17,17,3,3,1.0,1.0,31,-14,0.53125,-1.6470588,0.17647059,557.71033,0.0,0,0,0,0,0,0,557.71033,53.53846,69.882591,107.96893,0.0,40.823166,4.6843634,0.0,0.0,0.0,280.81281,0.0,51.657536,20.079306,18.7297,0.0,54.931438,52.960587,192.35609,99.475555,30.107586,19.414068,7.9801702,10.018279,0.0,164
Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C,BACE_163,0,Train,5.2006593,301.79059,1.423,1,0,2,21,1,1,3,49.220001,42.195999,83.138603,40.362,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,8,0,0,0,1,4,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6445999,0,5.086,0,0.0,28.8018,0.0,0,0.0,2.9456,9.0977001,0.0,1.2772,0.0,10.0218,0.0,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,9.0971003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.5251999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6445999,0,2.543,0,0.0,3.6001999,0.0,0,0.0,2.9456,2.2744,0.0,1.2772,0.0,10.0218,0.0,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,0.0,9.0971003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.5251999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,112,238.60493,131,263.11111,33,15.197122,1.9236641,2.0619919,0.25651887,916,4.3619046,20.475058,17,2.470197,0.24243662,43.646305,72.226982,93.474594,44.333332,4006,5910.1113,13.53288,7,4085,8668.0,87.238098,63,509,54,14.617871,2.3984947,1.8363905,357,167,7.9523811,1.2018141,11.896579,6.9667444,5.3731003,3.7326107,2.5891228,1.3351618,0.56650376,0.30290192,0.16282122,0.088871688,0.047946721,0.025676189,689.0,54.442768,3.199291,216,0.90870577,5.5,2.8888888,1.5625,1.0755556,0.78472221,0.32653061,0.265625,0.12673217,0.079999998,0.024691358,0.23913044,0.087542087,0.047348484,0.037088122,0.030181624,0.014842301,0.014756944,0.009052298,0.0099999998,0.0061728396,0.48994228,3050,46.463203,72.226982,65.096352,0,0,10.416667,2,6,0,0,0,18,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,694.82074,703.92725,694.61749,833.08936,859.99481,2.1290181,2.1091354,2.1294134,1.8086872,1.7567413,10,5,1.0,1.6200686,15.372033,10.354974,9.9192696,7.8657675,6.6766663,4.0527139,14.872033,10.066298,9.5110207,7.603579,6.4232297,3.8386378,0.70819205,0.43766516,0.28821275,0.18103759,0.1189487,0.073819958,3.2670918,164.0123,16.318464,6.917913,6.2250504,5.3757005,0.5888322,0.33731526,0.18090676,0.098649979,44.694443,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,23,18,18,3,3,1.0,1.0,33,-15,0.85714287,-1.6666666,0.16666667,352.82675,5.2446146,0,0,0,0,0,0,347.58212,39.404984,68.639977,49.747952,-3.1484778,6.5589094,1.9169697,0.0,0.0,0.0,189.70642,10.004236,12.853045,5.2446146,0.0,0.0,61.227066,38.232643,67.009903,121.65999,20.071724,0.0,7.3400974,-3.1484778,12.331894,163
O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1,BACE_159,0,Train,5.3767509,421.49371,3.7945001,3,3,7,32,0,0,5,88.849998,66.502998,127.7828,62.181999,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,15,0,0,0,0,7,2,0,0,1,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,3.9902999,0,0.0,52.328499,0.0,0,0.0,0.0,15.0534,4.4369998,0.0,0.0,9.3034,0.0,0,5.6880999,5.0619001,0.0,0,0.0,11.8793,0.0,0,0.0,0,0,0.0,0.0,8.6591997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.9951,0,0.0,3.4886,0.0,0,0.0,0.0,2.1505001,2.2184999,0.0,0.0,9.3034,0.0,0,5.6880999,5.0619001,0.0,0,0.0,5.9397001,0.0,0,0.0,0,0,0.0,0.0,8.6591997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,170,414.0,199,454.0,48,25.136749,2.1333334,2.1935546,0.19945525,3132,6.3145161,29.994267,24,2.8631082,0.22762623,15.231546,128.44313,168.15392,67.5,14060,22236.0,35.265625,9,15317,37852.0,195.75,129,2136,142,19.092363,2.6350298,1.1974027,781,351,10.96875,1.6640625,17.454493,10.436514,7.501709,5.358367,3.4913547,2.0221436,0.54545289,0.28990316,0.15309609,0.082436413,0.044760957,0.023789924,2462.3679,251.91264,3.5010657,6264,0.86970949,5.0,3.5555556,1.1319444,1.275,0.97555554,0.47682539,0.3767361,0.40110859,0.21625772,0.16518722,0.1388889,0.072562359,0.023582175,0.031874999,0.024388889,0.010365769,0.0080156615,0.0093281064,0.005406443,0.0042355699,0.3244133,14313,74.589447,128.44313,97.568336,0,0,15.75,76,29,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2359.7261,2361.759,2360.2126,3133.3872,3313.7866,1.550961,1.549685,1.550651,1.1816695,1.1205078,14,7,1.0,1.1715964,21.752502,15.759152,13.798043,12.045142,9.3960238,6.4883175,21.752502,15.759152,13.798043,12.045142,9.3960238,6.1022344,0.6797657,0.43775424,0.28159273,0.18530987,0.12046185,0.076277934,4.4786325,294.3219,23.728395,11.620158,11.328125,8.6164904,0.57499999,0.33690274,0.177596,0.096838936,66.5,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,36,27,29,5,3,0.60000002,1.6666666,55,-26,0.84375,-1.925926,0.11111111,482.47791,0.0,0,0,0,0,0,0,482.47791,12.728571,115.81302,103.86559,42.517651,8.5152369,9.7495518,9.2863779,0.0,7.0262613,172.97565,15.525093,29.073814,9.4417677,0.0,0.0,34.319988,77.15522,65.155128,204.63718,37.133846,10.035862,0.0,0.0,0.0,159
Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1,BACE_158,0,Train,5.3979402,492.36292,0.84570003,4,2,3,30,3,4,5,114.53,75.251999,110.7349,51.176998,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,7,2,0,0,2,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,7.6662002,0,0.0,22.770201,1.6421,0,0.0,1.9780999,8.8104,0.0,0.4754,0.0,0.0,4.2688999,0,4.7501001,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,63.427299,8.4077997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7855999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.9165,0,0.0,3.2528999,0.8211,0,0.0,0.98900002,1.7621,0.0,0.4754,0.0,0.0,4.2688999,0,4.7501001,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,15.8568,8.4077997,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.7855999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,174,430.09088,215,368.80627,56,22.364161,1.9354838,2.1074359,0.2114578,2440,5.6091952,27.888124,30,2.7193689,0.2191035,588.82086,124.48915,152.28966,64.416664,10961,17300.781,24.577778,13,11802,29257.049,162.66667,119,1310,101,52.155724,5.9910479,5.1066103,701,315,10.5,1.5666667,16.228243,10.37588,8.8079262,6.9727521,4.8919191,3.4444718,0.54094142,0.30517295,0.16618727,0.092970029,0.050957493,0.028003836,1819.3182,197.78777,4.5480604,5075,0.91551882,8.5,5.5555558,3.3611112,2.3488889,1.3372222,0.71605444,0.48441043,0.36357552,0.31908178,0.26436076,0.25,0.1048218,0.06001984,0.046977777,0.032615177,0.019352822,0.014679104,0.011361735,0.010292961,0.0094414558,0.55012125,10304,74.324448,124.48915,106.21207,0,0,15.402778,4,62,17,0,0,0,19,0,62,22,0,0,0,35,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1970.3123,2054.634,1970.0455,2711.5808,2796.0654,1.523604,1.4705497,1.5236633,1.1082389,1.0707122,13,7,0.85714287,1.2528354,22.345648,15.697762,16.333899,13.91773,11.31171,9.5056992,21.095648,14.299297,14.212716,12.317923,9.8726177,7.4605584,0.70318824,0.42056757,0.26816446,0.16423897,0.10283977,0.066022642,3.988816,293.27573,23.041502,8.8105268,7.3892093,6.7669253,0.61067462,0.36942109,0.20190014,0.12056693,74.805557,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,34,23,26,5,2,0.40000001,2.5,50,-24,0.76666665,-2.0869565,0.086956523,435.20047,1.7809315,0,0,0,0,0,0,433.41953,27.662657,50.010353,120.71291,9.7519655,5.29251,1.5455854,0.0,4.6843634,0.0,215.54012,11.532897,35.876671,40.316734,0.0,0.0,56.370598,41.415607,77.907639,119.51173,10.943676,0.31997105,7.9801702,0.0,33.024784,158
O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1,BACE_157,0,Train,5.4317985,319.3804,1.6648999,1,0,5,24,0,0,3,85.639999,51.001999,89.679001,46.070999,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,12,0,0,0,2,4,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.7505,0,0.0,42.821499,0.0,0,0.0,3.3705001,9.1462002,0.0,0.0,0.0,9.2370005,0.0,0,4.8892999,0.0,0.0,0,0.0,0.0,0.0,0,3.6336,0,0,0.0,15.6342,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.7505,0,0.0,3.5685,0.0,0,0.0,1.6852,2.2865,0.0,0.0,0.0,9.2370005,0.0,0,4.8892999,0.0,0.0,0,0.0,0.0,0.0,0,3.6336,0,0,0.0,15.6342,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,122,303.0,141,323.0,34,17.394346,1.945946,2.0642447,0.23977061,1318,4.7753625,23.043766,16,2.4397981,0.22785793,82.649864,86.326981,112.22612,51.0,5627,9302.0,19.472221,7,5679,15243.0,109.83334,71,932,78,16.029564,5.1751385,1.930035,401,191,7.9583335,1.1354166,13.145473,7.6305199,5.425528,3.70525,2.5549285,1.4641044,0.547728,0.29348153,0.1550151,0.082338892,0.044823308,0.022524683,1096.4,76.226349,2.8686678,180,0.88044459,4.0,2.2222223,1.5972222,0.9172222,0.89666665,0.51424032,0.34552154,0.23733938,0.11125,0.049382716,0.15384616,0.063492067,0.046977125,0.025478395,0.024907406,0.015124716,0.010797548,0.0098891407,0.0079464288,0.0098765437,0.35845897,4614,53.163925,86.326981,71.98761,0,0,12.5,19,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1007.244,1008.4214,1007.425,1281.3253,1356.0369,2.1880662,2.1855524,2.1876817,1.7329769,1.6408489,10,5,1.0,1.6729666,16.940947,11.647867,10.335517,7.9921856,6.7560382,4.4426112,16.940947,11.647867,10.335517,7.9921856,6.7560382,4.1398621,0.70587277,0.44799489,0.29530048,0.17760412,0.11852699,0.068997696,3.5593917,194.03102,18.781065,9.087347,8.792388,7.1112523,0.56671625,0.31496698,0.18447581,0.10262121,55.0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,17,17,3,3,1.0,1.0,31,-14,0.70833331,-1.6470588,0.17647059,392.37277,10.525093,0,0,0,0,0,0,381.84769,36.075775,102.95997,80.68988,0.0,3.6117389,0.0,8.5964499,0.0,0.0,160.43896,-0.30091545,17.938335,23.378139,6.5213032,0.0,85.799973,21.072649,8.5964499,157.23709,30.107586,0.0,7.9801702,0.0,34.041992,157
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)[C@H](OC)C1)c1cc(ccc1)-c1cccnc1,BACE_154,0,Train,5.4948502,374.4556,0.87080002,3,0,5,28,2,2,4,71.339996,56.084999,106.9644,52.535,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,12,1,0,0,1,5,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.8224001,0,2.8262,0,0.0,45.353901,1.591,0,0.0,2.8538001,12.9265,0.0,1.4886,0.0,10.5253,0.0,0,0.0,0.0,0.0,0,0.0,5.9432001,0.0,0,0.0,0,0,0.0,0.0,16.760099,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.9112,0,2.8262,0,0.0,3.7795,1.591,0,0.0,2.8538001,2.5853,0.0,1.4886,0.0,10.5253,0.0,0,0.0,0.0,0.0,0,0.0,5.9432001,0.0,0,0.0,0,0,0.0,0.0,8.3800001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,150,357.0,181,376.0,48,20.860083,1.9881657,2.1064477,0.21894851,1931,5.1084657,26.105637,22,2.6864951,0.20997193,94.265579,111.78269,137.29358,59.5,8399,13348.0,24.92347,9,8712,21764.0,137.92857,90,1342,116,18.444983,2.2908792,1.7269342,591,274,9.7857141,1.3724489,16.05372,9.2486238,6.9651465,5.413764,3.6921339,2.3672328,0.57334715,0.2983427,0.15829879,0.087318771,0.046735872,0.02491824,1470.1,129.96761,3.1258972,1080,0.89502811,6.0,4.0,2.2013888,1.5583333,1.2852777,0.72412699,0.5668934,0.31118512,0.16156636,0.094684213,0.19354838,0.090909094,0.045862269,0.03315603,0.027346335,0.016457431,0.014535729,0.009724535,0.0070246244,0.0072834012,0.43856442,7265,66.764816,111.78269,85.349266,0,0,14.25,18,40,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1519.6904,1520.2789,1519.8572,1788.4465,1848.3331,1.9118358,1.9111618,1.9116602,1.6734351,1.6286447,13,7,0.85714287,1.5140399,19.562267,13.658164,11.93462,10.754832,8.6812525,6.1312099,19.562267,13.658164,11.93462,10.754832,8.6812525,5.8754668,0.69865239,0.44058591,0.27124137,0.17346503,0.10988927,0.065282971,3.8230805,257.39304,21.240376,9.4276857,7.3350697,7.1516995,0.57593536,0.35778648,0.19837171,0.11499661,58.583332,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,31,23,23,4,4,1.0,1.0,42,-19,0.8214286,-1.6521739,0.17391305,461.4274,5.2446146,0,0,0,0,0,0,456.1828,48.630173,79.978546,80.714035,31.595757,9.205164,5.0651884,0.0,0.0,0.0,206.23854,19.756201,9.4417677,18.09766,0.0,0.0,34.319988,53.436314,76.394783,215.36252,20.071724,0.69587547,-5.8214288,7.3400974,12.331894,154
Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1,BACE_152,0,Train,5.5528421,492.60818,3.0847001,3,1,6,36,2,2,5,78.239998,80.918999,136.1106,60.466,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,1,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,10,0,0,8,1,0,0,3,4,0,1,0,0,0,0,2,0,0,1,1,0,1,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6206999,0,32.247799,0,0.0,28.909201,2.2931001,0,0.0,4.7530999,8.0445995,0.0,1.0897,0.0,0.0,0.0,0,11.795,0.0,0.0,4,6.9053998,0.0,3.6859,0,0.0,0,0,0.0,31.8517,0.0,0.0,0.0,0.0,17.8486,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.6206999,0,3.2248001,0,0.0,3.6136999,2.2931001,0,0.0,1.5844001,2.0112,0.0,1.0897,0.0,0.0,0.0,0,5.8975,0.0,0.0,4,6.9053998,0.0,3.6859,0,0.0,0,0,0.0,15.9258,0.0,0.0,0.0,0.0,17.8486,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,194,469.0,230,472.0,59,26.928509,1.9907835,2.1128001,0.19270539,4249,6.7444444,32.893806,28,3.0976095,0.21980833,392.98093,155.53548,195.7433,78.0,18496,29125.0,45.506172,12,19577,47958.0,236.05556,157,2846,212,39.519039,6.2316403,2.0186014,1049,481,13.361111,1.9722222,20.856108,13.084491,10.374008,7.7926669,5.8705354,3.4471889,0.57933635,0.32711229,0.18200015,0.10253509,0.057554271,0.029213466,3171.3667,290.22757,4.2549,6480,0.98133683,8.5,3.7777779,3.2638888,2.393889,1.2988889,1.1299773,0.59637189,0.44042894,0.30438271,0.21518008,0.21250001,0.066276804,0.055320151,0.040574387,0.02129326,0.019482367,0.012170855,0.0097873099,0.0069177891,0.0056626336,0.44432291,21301,87.62487,155.53548,108.88846,0,0,19.0,59,74,0,0,39,0,0,0,14,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3606.25,3611.4548,3605.7332,4710.5474,5020.667,1.4343387,1.4323187,1.4344199,1.1016481,1.034857,17,9,0.8888889,1.2258908,25.122746,17.425491,16.13583,13.047487,11.327395,7.9168315,25.122746,17.425491,16.13583,13.047487,11.327395,7.7168469,0.69785404,0.43563727,0.28308475,0.17167747,0.1110529,0.068290681,4.5840292,357.87857,27.505886,12.414763,10.923336,9.4855289,0.58277118,0.33090344,0.18907717,0.11035089,80.916664,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,40,28,29,5,4,0.80000001,1.25,54,-25,0.77777779,-1.7857143,0.14285715,621.83612,-3.4995475,0,0,0,0,0,0,625.33563,63.892059,69.882591,83.600555,0.0,12.542634,15.048901,0.0,0.0,17.775217,359.09415,-3.4995475,42.655674,24.29652,9.8963795,0.0,39.088078,51.79871,228.77336,159.22826,39.26833,0.0,7.9801702,0.0,22.350172,152
S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1,BACE_150,0,Train,5.7447276,572.77899,3.5460999,4,4,15,40,3,4,3,137.56,94.084,156.0986,69.800003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,11,0,0,9,4,0,0,2,3,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.6702003,0,32.851601,0,0.0,33.376301,6.4022999,0,0.0,3.1598001,6.3701,0.0,0.0,0.0,0.0,5.0995002,0,12.4865,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.087,71.529999,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6078,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8351002,0,2.9865,0,0.0,3.7084999,1.6006,0,0.0,1.5799,2.1234,0.0,0.0,0.0,0.0,5.0995002,0,6.2431998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.087,17.8825,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6078,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,196,453.02368,221,364.76923,58,27.21619,1.8390805,1.9746768,0.1916842,6119,7.844872,36.336086,21,3.3641064,0.2281529,11280.821,169.37184,228.02739,85.166664,25309,36784.539,54.244999,11,25676,53820.152,305.95001,205,4038,256,60.011028,6.2780037,5.2638383,1299,628,15.7,2.3,24.148392,15.291346,11.766439,8.3058233,5.6050773,3.2028317,0.60370982,0.36407965,0.21011499,0.12396751,0.072793208,0.040542174,5628.8335,238.54207,6.6111369,216,1.092239,8.5,4.6666665,2.375,2.1022222,1.6597222,0.77551019,0.6736111,0.67422527,0.45249999,0.31813079,0.20238096,0.083333336,0.040948275,0.03822222,0.027208561,0.012508228,0.01202877,0.011828513,0.0078017241,0.0060024676,0.43626058,34729,91.123039,169.37184,127.35807,0,0,22.027779,14,99,26,0,0,0,0,0,78,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5096.9985,5356.8232,5097.6011,6569.7188,6736.0195,1.8447202,1.7612655,1.8444946,1.4341047,1.3960232,21,11,0.90909094,1.5426258,29.209608,20.011824,18.354456,14.4623,10.671669,7.2704329,28.959608,19.190708,17.03104,13.368063,9.7976942,6.4490895,0.7239902,0.45692164,0.30412573,0.19952333,0.12724279,0.081634045,4.900569,367.91046,34.984154,18.340942,16.242056,16.041058,0.57074404,0.32118455,0.15599735,0.088146865,93.638885,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,42,18,18,3,3,1.0,1.0,33,-15,0.44999999,-1.6666666,0.16666667,771.24017,1.7809315,0,0,0,0,0,0,769.45923,87.666359,91.642281,138.26758,0.0,5.0038033,1.1625799,0.0,0.0,0.0,447.49756,18.41943,42.655674,40.574432,0.0,0.0,84.032516,56.20438,310.37595,133.8788,36.25526,0.31997105,15.87979,7.9801702,24.663788,150
S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C,BACE_149,0,Train,5.7447276,460.6095,2.7265,4,1,2,32,2,3,3,112.59,75.001999,123.9095,56.099998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,6,1,0,0,1,5,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.223801,0,17.143499,0,0.0,24.691999,2.6248,0,0.0,1.2553999,13.1569,0.0,0.76419997,8.3549995,0.0,0.0,0,0.0,0.0,0.0,0,0.0,7.1645999,3.0883999,0,0.0,0,0,0.0,49.819801,8.882,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6668999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.3060002,0,2.8573,0,0.0,4.1153002,2.6248,0,0.0,1.2553999,2.6314001,0.0,0.76419997,8.3549995,0.0,0.0,0,0.0,0.0,0.0,0,0.0,7.1645999,3.0883999,0,0.0,0,0,0.0,16.6066,8.882,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6668999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,168,401.02368,192,332.76923,52,21.265547,1.7614679,1.9436125,0.21685115,2806,5.657258,29.154346,23,2.4484768,0.20175399,10261.497,133.21814,165.03142,68.166664,11764,17946.924,20.921875,12,11902,27426.0,175.375,140,1132,86,43.186642,5.8386393,5.1371613,692,331,10.34375,1.3046875,19.725727,11.656878,10.108549,6.4448972,4.0270128,2.5885458,0.61642897,0.34284931,0.20217097,0.11111891,0.05922078,0.034980349,1904.7576,100.30049,2.8212981,528,1.028548,10.5,4.2222223,2.4375,2.2355554,1.5972222,1.1012244,0.97916669,0.64096749,0.39249998,0.12815018,0.30882353,0.084444448,0.046875,0.043834422,0.028521826,0.018664822,0.017485119,0.01281935,0.010328948,0.0055717472,0.57179743,11417,75.998665,133.21814,102.30595,0,0,17.527779,18,62,13,0,0,0,0,0,36,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2250.5996,2335.4543,2250.9136,2985.6753,3050.0078,2.1277816,2.0636499,2.1274705,1.6239576,1.5842829,13,8,0.625,1.7235569,23.768297,15.830846,16.594254,11.99643,8.4810495,6.0441265,23.518297,14.936509,15.18357,11.195567,8.0594549,5.7437773,0.73494679,0.43930909,0.30367139,0.19302702,0.11852139,0.077618614,3.9475994,294.62332,27.093573,11.490197,9.9564171,9.7284527,0.60502231,0.32733902,0.1471259,0.082668394,74.555557,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,32,34,22,26,3,-1,-0.33333334,-3.0,53,-27,0.6875,-2.4545455,-0.045454547,595.66858,7.0614104,0,0,0,0,0,0,588.60718,74.748505,46.173752,106.53221,9.7519655,7.938765,0.0,4.988153,0.0,7.0262613,338.50897,16.813375,17.938335,9.4417677,33.795429,-0.61986178,44.625713,40.919132,283.79709,101.88091,7.2564201,-5.5363908,0.0,0.0,45.356674,149
S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1,BACE_147,0,Train,5.8538718,572.66809,2.6547,4,3,15,40,1,2,3,146.82001,103.086,148.0045,69.363998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,12,1,0,0,2,6,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2051001,0,17.299601,0,0.0,37.528801,1.0144,0,0.0,1.8668,8.4748001,0.0,0.0,7.9049001,0.0,0.0,0,10.7095,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,65.483498,15.9299,0.0,0.0,0.0,16.3603,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.4489999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2051001,0,2.4714,0,0.0,3.1273999,1.0144,0,0.0,0.93339998,1.4125,0.0,0.0,7.9049001,0.0,0.0,0,5.3547001,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,16.370899,7.9649,0.0,0.0,0.0,16.3603,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.4489999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,196,575.02368,218,456.07693,55,27.21619,1.8390805,1.9746768,0.1916842,6180,7.9230771,36.421345,21,3.3543475,0.22951941,9883.1396,167.94789,228.25079,87.666664,25446,42446.539,60.299999,11,25688,70779.539,309.0,210,3960,286,67.482414,6.1018071,5.8691354,1264,612,15.3,2.2650001,22.696968,13.589642,9.8384972,6.3029757,4.1937284,2.2349963,0.56742424,0.32356289,0.17568745,0.098483995,0.053085171,0.027937453,5522.3335,234.02875,5.0122724,216,0.9706887,9.5,3.5555556,2.625,2.1466665,1.4930556,1.0163265,0.69618058,0.64046359,0.36812499,0.37588,0.22619048,0.063492067,0.047727272,0.039030302,0.026193958,0.017522871,0.012003113,0.011236204,0.0063469824,0.0070920754,0.44974324,35140,90.351891,167.94789,129.32423,0,0,23.277779,28,146,28,0,40,0,0,0,82,22,0,70,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4683.6235,4957.729,4683.2925,7179.7715,7384.0928,2.0589256,1.9379126,2.0588908,1.3338146,1.3001424,20,10,1.0,1.5461756,29.209608,20.000553,18.657598,13.46911,11.116595,7.3501635,28.959608,19.146999,17.371368,12.62785,10.108059,6.5458136,0.7239902,0.45588091,0.31020299,0.19731015,0.12795012,0.081822671,4.958147,365.28394,34.925987,18.295786,18.000225,15.974959,0.56928569,0.30315146,0.15424134,0.086090565,102.63889,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,42,18,18,3,3,1.0,1.0,33,-15,0.44999999,-1.6666666,0.16666667,698.59204,7.0614104,0,0,0,0,0,0,691.53064,66.767616,103.59071,142.41115,18.206924,7.6500583,15.810551,0.0,0.0,17.775217,326.37982,16.813375,42.655674,33.009178,33.795429,0.0,60.059982,63.266308,138.25075,217.37453,40.068768,0.0,16.30238,0.0,36.995682,147
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(C1)C(=O)c1ccccc1,BACE_145,0,Train,5.939302,621.73712,3.799,4,3,12,45,3,3,4,106.56,112.169,168.1162,76.471001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,11,3,0,0,3,7,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.9915,0,21.2027,0,0.0,36.892101,3.3333001,0,0.0,3.9612,11.0923,0.0,0.0,0.0,0.0,5.0106001,0,5.9517999,0.0,0.0,0,0.0,0.0,8.2824001,0,0.0,0,0,18.387199,54.586899,0.0,0.0,0.0,0.0,35.811798,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6637998,0,2.6503,0,0.0,3.3538001,1.1111,0,0.0,1.3204,1.5846,0.0,0.0,0.0,0.0,5.0106001,0,5.9517999,0.0,0.0,0,0.0,0.0,4.1412001,0,0.0,0,0,18.387199,18.195601,0.0,0.0,0.0,0.0,17.905899,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,228,627.0,264,576.0,72,31.035275,1.8367347,1.9930632,0.1795032,7658,7.7353535,39.174797,27,3.2220984,0.19723371,151497.06,209.61317,261.4176,99.0,31970,52516.0,58.112591,15,32744,87358.0,340.35556,225,5191,255,74.976601,6.7022901,2.5118856,1373,656,14.577778,2.031605,26.139423,15.616632,11.737708,8.013711,5.9249001,3.3485935,0.58087605,0.3253465,0.17784406,0.095401324,0.055372898,0.030441757,6711.3335,376.22021,5.7124882,1296,0.97603953,10.0,4.8888888,4.0625,2.5599999,1.7708334,1.3208163,0.99652779,0.82237339,0.54374999,0.53321087,0.20833333,0.074074075,0.056423612,0.034594595,0.022997836,0.016933542,0.012614275,0.01040979,0.0073479731,0.007617298,0.44372904,41956,109.31943,209.61317,135.57539,0,0,25.5,39,96,0,0,70,0,0,0,48,0,0,76,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6580.1191,6587.981,6578.0532,8203.5342,8662.5244,1.6806054,1.6787078,1.6809373,1.3576868,1.2886692,19,10,0.89999998,1.4507416,32.509495,21.586958,19.324318,15.592744,12.983101,8.4897137,32.509495,21.586958,19.324318,15.592744,12.983101,8.4897137,0.72243327,0.44972828,0.29279268,0.18562791,0.12133738,0.077179216,5.0627031,464.54776,37.696796,18.591265,14.897297,15.574025,0.57439154,0.33526233,0.18469369,0.10072383,112.16666,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,48,24,24,4,4,1.0,1.0,44,-20,0.53333336,-1.6666666,0.16666667,803.4267,1.7809315,0,0,0,0,0,0,801.64575,88.162811,111.01847,119.77737,0.0,12.365154,11.360349,0.0,0.0,35.550434,425.19211,18.41943,53.815006,43.739349,0.0,0.0,46.35144,88.436226,291.55399,182.20261,22.982132,0.0,31.262718,0.0,24.663788,145
Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N,BACE_144,0,Train,5.9956784,432.30319,3.029,3,1,6,29,0,0,3,101.51,72.224998,110.3299,51.939999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,1,0,0,1,0,0,1,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,8,0,0,0,3,4,2,0,0,1,0,0,2,0,0,0,1,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.2233,0,3.0176001,0,0.0,26.0623,0.0,0,0.0,2.7395,5.1592002,4.1271,0.0,0.0,9.1747999,0.0,0,8.6131001,0.0,0.0,0,6.1257,0.0,0.0,0,3.2663,0,0,0.0,29.118799,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,15.0171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.2233,0,1.5088,0,0.0,3.2578001,0.0,0,0.0,0.91320002,1.2898,2.0636001,0.0,0.0,9.1747999,0.0,0,4.3066001,0.0,0.0,0,6.1257,0.0,0.0,0,3.2663,0,0,0.0,14.5594,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.5085001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,148,389.20987,170,393.22223,42,19.997036,1.831579,1.9928244,0.22362337,2705,6.6625614,28.212637,19,3.1121469,0.27485412,3578.9954,107.15066,151.13478,63.166668,11485,18757.777,29.574316,10,11798,31077.975,186.55173,139,1379,117,33.289074,5.2562261,1.9540056,817,386,13.310345,2.0237813,15.577219,8.7239218,6.3677511,4.0965643,2.6948373,1.5656974,0.5371455,0.28141683,0.14808723,0.077293664,0.041459035,0.022367107,2329.7585,134.95685,6.6176815,174,0.8442505,7.0,3.1111112,2.4166667,1.7816666,0.73638886,0.65142858,0.38024378,0.25347224,0.2025,0.1225426,0.22580644,0.072351418,0.057539683,0.044541664,0.021039683,0.023265306,0.013111854,0.010561342,0.0084374994,0.0053279391,0.47665492,13805,63.673237,107.15066,92.616211,0,0,15.583333,52,66,0,0,0,64,0,0,12,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,2035.1456,2062.8582,2034.8472,2817.2891,3012.5242,1.7927809,1.7734677,1.7928917,1.2980353,1.2127138,17,9,0.8888889,1.356763,21.965891,14.406758,13.631903,10.338654,8.8522692,6.2727842,20.965891,13.829408,12.890321,9.674799,8.0062075,5.4052258,0.72296172,0.44610992,0.29977491,0.18254338,0.12317242,0.083157316,4.0917335,237.32265,24.552155,11.681199,11.371198,9.8896065,0.58193761,0.3236618,0.18093978,0.10081265,72.222221,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,31,15,17,3,1,0.33333334,3.0,33,-16,0.51724136,-2.1333334,0.06666667,464.04807,0.0,0,0,0,0,0,0,464.04807,48.269005,60.059982,102.74261,10.921895,14.008485,8.5183029,4.2982249,0.0,0.0,215.22955,-0.30091545,58.436535,13.042606,0.0,0.0,79.554146,38.922573,58.113132,150.79799,40.143448,9.3782053,15.96034,0.0,0.0,144
Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O,BACE_143,0,Train,6.0222764,481.4231,3.3866999,3,3,6,29,3,4,4,99.589996,66.834,112.1074,52.900002,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,7,4,0,0,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,12.431,0,0.0,26.812599,6.7364998,0,0.0,0.0,11.4,0.0,0.0,0.0,0.0,4.9597998,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,30.2903,34.299999,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.2732,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.4862001,0,0.0,3.8304,1.6841,0,0.0,0.0,2.28,0.0,0.0,0.0,0.0,4.9597998,0,0.0,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,15.1452,17.15,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.2732,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,158,334.09088,185,272.49857,45,20.977865,1.9016393,2.061378,0.21833299,2421,5.9630542,27.663908,24,2.9278374,0.24146098,939.20605,111.70231,147.83319,60.916668,10646,15435.433,28.030916,11,11277,23669.961,166.96552,118,1420,114,41.891647,5.6219645,4.943727,729,334,11.517241,1.9476813,16.466839,10.75281,9.2288027,6.8134122,5.2334909,3.2674286,0.56782204,0.33602533,0.19635749,0.11747262,0.071691655,0.041890111,1971.0,168.52831,4.8999448,648,1.0080761,8.0,3.3888888,2.4444444,1.991111,0.93055558,0.76820862,0.55814201,0.45628622,0.23780863,0.11427813,0.25,0.077020206,0.054320987,0.051054131,0.024488304,0.020216016,0.014311333,0.013036749,0.0084931655,0.0054418156,0.51294088,10821,66.369102,111.70231,102.34272,0,0,14.652778,0,20,3,0,0,0,8,0,38,14,0,0,0,26,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1998.9131,2075.0469,1998.4792,2393.4316,2427.3601,1.561511,1.5041691,1.5617301,1.3106854,1.292836,15,8,0.875,1.3022848,21.845648,15.235367,15.55639,12.256389,9.9384699,7.2255192,20.595648,13.804463,13.528577,10.061961,8.4084406,5.9341187,0.71019471,0.43138948,0.28784207,0.18294474,0.11518411,0.077066474,4.0804377,254.48213,23.438017,11.420932,10.173179,9.2304821,0.60065681,0.33943233,0.17249703,0.10022669,67.888885,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,21,21,4,4,1.0,1.0,38,-17,0.7241379,-1.6190476,0.19047619,486.1557,6.2302933,0,0,0,0,0,0,479.92542,21.026798,74.785728,91.222099,4.4493618,7.938765,5.4481936,0.0,0.0,0.0,281.28476,34.805656,0.0,33.795429,0.0,0.0,34.319988,73.034119,111.19668,147.21666,10.746737,0.0,16.376654,0.0,24.663788,143
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C,BACE_141,0,Train,6.124939,396.87,2.9698999,4,1,5,28,1,1,4,81.989998,60.362999,105.4941,49.702999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,8,1,0,0,2,5,0,1,0,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.0698,0,5.2867999,0,0.0,29.244699,1.1777,0,0.0,2.8975999,11.3436,0.0,2.0325999,0.0,0.0,0.0,0,6.2275,0.0,0.0,0,0.0,10.4789,0.0,0,0.0,0,0,0.0,13.2408,0.0,5.8558998,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.9429002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0349002,0,2.6434,0,0.0,3.6556001,1.1777,0,0.0,1.4488,2.2686999,0.0,2.0325999,0.0,0.0,0.0,0,6.2275,0.0,0.0,0,0.0,5.2395,0.0,0,0.0,0,0,0.0,13.2408,0.0,5.8558998,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.9429002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,152,373.60495,177,400.11111,42,20.572401,1.9421965,2.0849161,0.22047406,1959,5.1825395,26.157619,23,2.5202441,0.21120159,221.01131,110.31443,137.83768,60.333332,8573,13633.333,22.005102,10,8974,21928.0,139.92857,96,1230,96,23.88796,4.4731827,2.3574288,572,264,9.4285717,1.1836735,15.699254,9.1456013,7.6672592,4.768404,3.5032635,2.1384766,0.56068766,0.29501939,0.17038354,0.08515007,0.047989912,0.024866007,1570.0333,138.80244,3.5312862,1050,0.88505816,7.5,2.8888888,2.1597223,1.9299999,1.076389,0.81646258,0.61461878,0.48630008,0.21468364,0.12294868,0.24193548,0.064197533,0.051421959,0.047073171,0.025032301,0.017009636,0.013658195,0.012157502,0.0082570631,0.010245723,0.48074284,7353,65.840019,110.31443,86.675224,0,0,14.416667,20,30,0,0,0,30,0,0,2,0,0,0,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1547.7734,1561.287,1547.6614,1986.8805,2099.6003,1.8412745,1.8293898,1.8412604,1.4309072,1.3528782,12,6,1.0,1.4678968,20.225405,13.682455,13.496772,10.169022,8.4533949,6.3249259,19.725405,13.39378,13.088524,9.9068327,8.2186871,5.7135553,0.70447868,0.43205741,0.29085609,0.17690773,0.11258475,0.070537716,3.8644965,252.7659,21.678993,9.3003588,9.8845501,7.2008009,0.59187925,0.322707,0.17891534,0.10961653,62.861111,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,31,21,22,4,3,0.75,1.3333334,41,-19,0.75,-1.8095238,0.14285715,444.21179,16.050026,0,0,0,0,0,0,428.16177,34.504681,70.167625,76.001106,10.805411,7.6500583,1.9169697,0.0,0.0,0.0,243.16592,20.247179,17.938335,12.023616,0.0,11.871808,69.80706,42.526878,136.58713,99.412239,10.035862,-5.2513533,0.0,16.681131,12.331894,141
Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1,BACE_140,0,Train,6.154902,487.95749,3.6294,3,0,8,35,0,0,4,111.94,79.947998,131.1274,65.358002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,14,0,0,0,3,8,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4693999,0,1.6143,0,0.0,47.0676,0.0,0,0.0,4.3069,14.9827,0.0,0.0,0.0,9.3444996,0.0,0,4.8941002,0.0,0.0,0,0.0,0.0,0.0,0,3.5122001,0,0,0.0,30.319099,7.9235001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.0309,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.4693999,0,1.6143,0,0.0,3.362,0.0,0,0.0,1.4356,1.8728,0.0,0.0,0.0,9.3444996,0.0,0,4.8941002,0.0,0.0,0,0.0,0.0,0.0,0,3.5122001,0,0,0.0,15.1596,7.9235001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.0309,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,182,474.60495,212,497.11111,54,24.96685,1.8918918,2.0407932,0.20013273,4150,6.9747901,32.42049,24,3.0951846,0.23495774,2623.5403,145.0005,190.55853,75.333336,17627,29386.445,44.318367,12,18217,50178.109,237.14285,165,2525,193,35.187866,5.5093346,2.0234122,1009,475,13.571428,2.1795919,18.994635,10.830592,7.8803267,5.3625779,3.5766575,2.0493107,0.54270381,0.28501558,0.14868541,0.078861438,0.042078324,0.021126915,3252.5334,232.33205,4.8855724,1080,0.85504675,7.5,4.0,2.4722223,1.7966666,1.3377777,0.94358277,0.70231009,0.52129,0.27875772,0.23793899,0.19736843,0.075471699,0.045781892,0.033271603,0.02524109,0.018871656,0.013770786,0.011584222,0.0071476335,0.0084978212,0.428509,21619,81.883293,145.0005,107.5451,0,0,18.416666,19,111,0,0,0,29,0,0,30,0,0,0,33,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3075.6428,3093.3452,3075.8433,4180.8398,4427.9409,1.7757801,1.7676396,1.7756102,1.3169721,1.2448665,17,9,0.8888889,1.3156061,25.449018,17.101246,15.877054,12.565508,10.281793,7.0971174,24.949018,16.812571,15.506263,12.207094,9.9728003,6.5438023,0.71282911,0.44243607,0.29257101,0.17951609,0.11732706,0.071128286,4.502265,326.88931,28.463577,13.496382,12.239414,10.975866,0.58265305,0.32757428,0.17588903,0.096091323,83.944443,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,38,23,23,4,4,1.0,1.0,42,-19,0.65714288,-1.6521739,0.17391305,548.35345,10.525093,0,0,0,0,0,0,537.82837,46.096462,120.11996,104.28157,9.4996948,5.9692869,12.047346,8.5964499,0.0,0.0,241.74268,9.1987791,35.876671,23.378139,6.5213032,0.0,69.80706,89.196991,43.401394,193.19,30.107586,5.6533551,7.9801702,0.0,34.041992,140
s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N,BACE_139,0,Train,6.2006593,414.50281,1.2986,4,0,4,30,1,1,5,116.13,60.585999,115.8388,57.080002,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,11,0,0,0,1,8,0,1,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.6837001,0,0.0,0,0.0,38.768501,0.0,0,0.0,2.3206999,18.017099,0.0,0.95429999,0.0,9.9631004,0.0,0,0.0,0.0,0.0,0,0.0,17.471399,0.0,0,0.0,0,0,0.0,0.0,7.7315001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.7923,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.8418,0,0.0,0,0.0,3.5244,0.0,0,0.0,2.3206999,2.2521,0.0,0.95429999,0.0,9.9631004,0.0,0,0.0,0.0,0.0,0,0.0,5.8238001,0.0,0,0.0,0,0,0.0,0.0,7.7315001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.7923,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,168,397.44446,207,435.33334,54,23.057306,2.0338984,2.1566949,0.20825513,2224,5.1126437,27.422222,27,2.6513073,0.1951452,95.236549,127.10095,149.27208,63.5,9902,15697.667,26.200001,11,10530,26122.0,148.26666,95,1598,128,19.765989,2.4202311,1.8856525,647,293,9.7666664,1.3155556,16.58634,9.5093899,7.1357489,5.3645,3.7598445,2.4608352,0.55287802,0.27968794,0.14271498,0.073486298,0.038761284,0.019225275,1651.4584,179.53883,2.9693365,5184,0.83906382,6.5,4.2222223,2.9236112,1.8383334,1.5011111,0.97079366,0.61982709,0.37646449,0.22126544,0.098867461,0.19117647,0.084444448,0.054140948,0.033424243,0.026335282,0.01903517,0.013773936,0.0099069597,0.0081950156,0.0070619616,0.44043246,8318,75.052841,127.10095,94.955818,0,0,14.694445,60,44,25,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1668.6666,1712.5599,1668.7834,1943.724,1975.9382,1.8660563,1.8182794,1.8659521,1.6360496,1.6181608,13,7,0.85714287,1.4111774,21.07052,15.021607,13.974527,12.672841,10.651738,8.7830772,20.716969,14.613358,13.288301,11.919962,9.9134007,7.3037801,0.69056559,0.42980468,0.26576602,0.16328715,0.10220001,0.061896443,3.9558029,299.39682,22.300041,9.3956966,7.5202003,6.9841475,0.58561689,0.3614172,0.20966108,0.12692358,63.083332,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,34,26,27,5,4,0.80000001,1.25,50,-23,0.86666667,-1.7692307,0.15384616,440.25037,5.2446146,0,0,0,0,0,0,435.00577,40.811985,62.533512,103.85362,31.595757,9.205164,18.328981,6.1443901,0.0,0.0,167.77696,9.7519655,0.0,46.422962,0.0,15.935058,25.739992,54.877003,74.658592,149.34592,45.542618,4.6994457,0.0,0.944924,12.331894,139
O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N,BACE_137,0,Train,6.2182446,319.4848,4.8098001,2,1,5,23,1,1,3,56.189999,45.25,93.156097,37.039001,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,13,0,0,0,2,0,0,2,0,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2623,0,47.015202,0,0.0,0.0,5.8831,0,0.0,3.8699999,0.0,0.0,1.3678,0.0,0.0,0.0,12,6.3710999,0.0,0.0,0,0.0,0.0,3.5769,0,0.0,0,0,0.0,18.172199,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2623,0,3.6166,0,0.0,0.0,2.9416001,0,0.0,1.9349999,0.0,0.0,1.3678,0.0,0.0,0.0,12,6.3710999,0.0,0.0,0,0.0,0.0,3.5769,0,0.0,0,0,0.0,18.172199,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,120,212.0,141,221.0,35,16.583416,1.9300699,2.0565259,0.24556305,1176,4.6482215,22.258699,17,2.4748917,0.23276572,63.94529,81.60321,105.94093,48.5,5093,6539.0,17.640831,7,5200,8274.0,102.26087,66,834,78,19.589895,5.9066839,1.730866,417,196,8.521739,1.194707,14.702551,9.7551479,8.1707544,6.4730978,4.894968,2.8512909,0.63924134,0.39020592,0.23345011,0.14071952,0.090647556,0.048326965,980.13336,70.985512,3.3646743,180,1.1706177,5.0,2.8888888,2.2361112,1.1122222,0.74000001,0.65079367,0.38460174,0.13429862,0.053750001,0.016324867,0.2,0.082539685,0.063888893,0.038352489,0.023125,0.019140989,0.013262129,0.007068349,0.0053750002,0.0040812166,0.45275253,4056,51.025974,81.60321,68.503677,0,0,11.75,6,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1127.1072,1127.5621,1127.1803,1238.6973,1268.5397,1.7142265,1.7135063,1.7141119,1.5620399,1.5272616,11,6,0.83333331,1.6481194,16.286245,11.105791,9.9424429,8.575839,6.4259267,4.1447401,16.286245,11.105791,9.9424429,8.575839,6.4259267,3.9447558,0.70809764,0.44423163,0.28406981,0.18643127,0.11899864,0.073051035,3.4698095,183.92479,17.811199,7.9200001,7.1836734,6.1332479,0.58031398,0.34398639,0.18034433,0.10162892,45.25,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,17,17,3,3,1.0,1.0,31,-14,0.73913044,-1.6470588,0.17647059,479.8653,0.0,0,0,0,0,0,0,479.8653,74.571701,-5.5363908,45.990231,0.0,15.780862,0.0,0.0,0.0,0.0,349.0589,0.0,33.719196,6.7790017,0.44725937,0.0,44.493618,10.534085,351.99844,-5.5363908,10.035862,19.414068,7.9801702,0.0,0.0,137
Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1,BACE_135,0,Train,6.221849,517.39709,3.198,2,1,7,34,0,0,4,114.74,75.919998,130.5567,64.892998,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,15,0,0,0,3,7,0,0,0,1,0,0,2,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.6921999,0,0.0,51.354301,0.0,0,0.0,4.0451002,13.935,0.0,0.0,0.0,9.3598003,0.0,0,9.6209002,0.0,0.0,0,0.0,0.0,0.0,0,3.6270001,0,0,0.0,31.2015,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,1.6921999,0,0.0,3.4236,0.0,0,0.0,1.3484,1.9907,0.0,0.0,0.0,9.3598003,0.0,0,4.8105001,0.0,0.0,0,0.0,0.0,0.0,0,3.6270001,0,0,0.0,15.6008,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0.0,0,0,0,0,176,446.06723,204,468.03705,51,24.561384,1.9245284,2.0593567,0.20177789,3811,6.7932262,31.638681,23,3.0804384,0.23466873,939.7771,139.01462,183.25488,72.25,16300,26531.223,41.519032,11,16954,44443.148,224.17647,157,2284,160,29.840607,5.5419827,1.9930217,928,435,12.794118,2.0657439,18.163736,10.505677,7.6013246,5.161036,3.5033188,1.987074,0.53422755,0.28393722,0.14904557,0.079400554,0.042723399,0.021598632,3057.8999,224.58934,4.9866047,1080,0.85181165,7.0,3.5555556,2.2847223,1.7705555,1.2786111,0.74195009,0.57731009,0.47946584,0.27281636,0.2175329,0.1891892,0.069716774,0.044798475,0.034049146,0.024588674,0.015141838,0.011781839,0.011694289,0.0080240108,0.0077690319,0.40898424,19237,79.022263,139.01462,109.8689,0,0,17.375,56,69,0,0,0,0,62,0,11,0,0,0,0,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2897.1689,2922.8613,2896.9646,3661.5027,3859.9282,1.7241435,1.7131096,1.7241492,1.3769447,1.3078833,16,8,1.0,1.3129259,25.078775,16.979237,15.779572,12.244957,10.268768,7.0650101,24.078775,16.401888,14.963077,11.72058,9.7618942,6.2942505,0.70819926,0.44329426,0.29339364,0.18031661,0.11904749,0.072347708,4.4559608,313.07864,27.80456,13.537553,12.736026,11.070756,0.57762605,0.32288173,0.1796691,0.099392541,79.916664,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,37,23,23,4,4,1.0,1.0,42,-19,0.67647058,-1.6521739,0.17391305,530.64172,10.525093,0,0,0,0,0,0,520.11664,42.597076,128.69997,116.35555,0.0,5.9692869,5.067369,8.5964499,0.0,0.0,223.35605,-0.30091545,35.876671,29.899443,6.5213032,0.0,99.270584,63.972637,16.021366,189.52356,40.143448,0.0,15.671634,0.0,34.041992,135
O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C,BACE_134,0,Train,6.2291479,439.63181,3.5567999,4,4,7,31,5,5,1,107.53,72.166,122.6478,48.987999,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,12,0,0,0,5,0,0,3,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20.032801,0,39.875999,0,0.0,0.0,9.0956001,0,0.0,5.5142002,0.0,0.0,0.0,0.0,0.0,0.0,0,18.688999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.436001,54.357399,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0082002,0,3.323,0,0.0,0.0,1.8191,0,0.0,1.8381,0.0,0.0,0.0,0.0,0.0,0.0,0,6.2297001,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.436001,18.119101,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,140,326.0,152,281.0,43,19.186106,1.706422,1.8568966,0.22830035,2906,6.2494621,29.186813,11,3.0661535,0.23373683,10340.654,117.86086,161.62439,67.5,11400,16710.0,29.402706,8,10856,22889.0,187.48387,128,1844,173,44.674961,5.6967235,2.1556387,752,383,12.354838,1.8730489,20.043991,12.296111,9.4002771,6.1921496,4.0552931,2.7321129,0.64658034,0.39664873,0.24103276,0.14400348,0.088158548,0.053570841,2426.8,0.0,4.7302341,15,1.1899462,6.5,3.3333333,1.875,1.76,1.1111112,0.85714287,0.71875,0.43942901,0.20938271,0.16181818,0.20967741,0.085470088,0.04360465,0.03826087,0.021786492,0.016806722,0.01356132,0.011267411,0.007477954,0.007035573,0.44791293,13266,66.368073,117.86086,92.015762,0,0,18.25,18,62,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2731.1072,2733.2383,2731.4619,3274.1267,3417.3884,2.9170818,2.9147432,2.9166989,2.439537,2.3401883,16,8,1.0,2.7491684,23.225405,14.73929,12.640551,9.3017902,6.4181552,4.7027659,23.225405,14.73929,12.640551,9.3017902,6.4181552,4.7027659,0.7492066,0.47546098,0.32411668,0.21632069,0.13952512,0.092211097,3.9886627,245.52512,29.032259,16.58777,12.720389,15.534853,0.55929339,0.30517799,0.14212535,0.076998703,72.166664,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,31,31,15,15,1,1,1.0,1.0,29,-14,0.48387095,-1.8666667,0.06666667,697.43109,0.0,0,0,0,0,0,0,697.43109,115.48607,16.638498,116.05143,0.0,0.0,0.0,0.0,0.0,0.0,449.25513,16.638498,67.373009,6.7790017,0.0,0.0,57.613342,26.696171,436.87891,23.215767,30.107586,0.0,32.128838,0.0,0.0,134
Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N,BACE_133,0,Train,6.2291479,428.9549,3.3024001,2,0,8,29,0,0,3,118.18,62.446999,115.1154,55.765999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,9,0,0,0,2,7,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5461001,0,6.9186001,0,0.0,31.289499,0.0,0,0.0,3.3152001,14.3265,0.0,0.0,0.0,9.3006001,0.0,0,4.8962002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,15.8289,8.3969002,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5862,0.0,0.0,0,0,7.9287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5461001,0,2.3062,0,0.0,3.4765999,0.0,0,0.0,1.6576,2.0466001,0.0,0.0,0.0,9.3006001,0.0,0,4.8962002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,0.0,15.8289,8.3969002,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5862,0.0,0.0,0,0,7.9287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,146,345.04938,169,354.77777,43,20.284718,1.8709677,2.0126917,0.22203197,2322,5.7192121,27.36281,18,2.9018066,0.22898458,618.95233,111.86353,146.4304,61.833332,9649,14924.223,30.979786,9,9626,22706.408,160.13792,105,1599,154,25.704361,5.4048934,1.9436548,666,321,11.068966,1.7954816,16.074883,9.2546883,6.4900351,4.2715821,2.8701146,1.7203975,0.55430627,0.29853833,0.15452464,0.079103373,0.042207565,0.021504968,1906.8667,110.45982,3.3714323,180,0.89561504,5.5,3.1111112,1.9722222,1.3744445,1.1780555,0.84399092,0.52522677,0.4290832,0.24281636,0.16029181,0.17741935,0.074074075,0.045865633,0.03054321,0.026179012,0.020095022,0.012214576,0.012259521,0.0086720129,0.0089051006,0.40732241,9804,65.567589,111.86353,94.13028,0,0,15.111111,6,41,19,0,0,25,0,0,9,12,0,0,17,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1799.4537,1828.7974,1799.2699,2191.6218,2259.7544,2.129997,2.0920908,2.1301727,1.8009672,1.7601416,14,7,1.0,1.646318,21.656307,14.733202,13.283135,10.749963,9.0491333,6.8728919,20.802753,13.990402,12.387967,9.6721325,7.9565668,5.3573704,0.71733636,0.4513033,0.29495159,0.17911357,0.11700834,0.071431607,3.9475076,249.80376,24.595411,12.264163,10.889549,10.401453,0.56740558,0.31841317,0.17867325,0.10039573,66.444443,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,31,17,17,3,3,1.0,1.0,31,-14,0.58620691,-1.6470588,0.17647059,485.78073,10.525093,0,0,0,0,0,0,475.25565,55.37109,68.639977,91.452034,17.130651,8.5152369,6.9821577,0.75501627,0.0,0.0,236.93457,9.7519655,17.938335,23.378139,6.5213032,15.935058,80.112785,44.126949,85.209694,130.67676,30.107586,0.0,7.9801702,0.0,34.041992,133
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C,BACE_130,0,Train,6.3279023,432.92529,2.4410999,3,2,5,31,1,1,4,95.540001,68.529999,118.3679,56.234001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,1,0,1,2,6,0,1,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.1547,0,5.4029999,0,0.0,32.279301,1.3226,0,2.648,3.5100999,12.6871,0.0,2.0443001,0.0,0.0,0.0,0,6.4566998,4.6368999,10.4948,0,0.0,6.2452998,0.0,0,0.0,0,0,0.0,14.7612,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.0396996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0773001,0,2.7014999,0,0.0,3.5866001,1.3226,0,2.648,1.7551,2.1145,0.0,2.0443001,0.0,0.0,0.0,0,6.4566998,4.6368999,10.4948,0,0.0,6.2452998,0.0,0,0.0,0,0,0.0,14.7612,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.0396996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,166,394.60495,194,417.11111,50,22.364161,1.9076923,2.0573618,0.2114578,2592,5.5741935,28.508467,24,2.589673,0.20486623,677.55444,127.46982,158.09792,65.833336,11174,17753.334,26.863684,11,11596,28599.777,167.2258,111,1743,128,29.250059,5.2761917,2.1097436,673,314,10.129032,1.2382934,17.368357,10.08217,8.3718176,5.3031082,3.8977828,2.2942355,0.56026953,0.29653442,0.17085342,0.085534006,0.04696124,0.025777927,2059.5525,165.24704,3.4866917,1260,0.88960326,8.0,3.5555556,2.375,2.2133334,1.3194444,0.85224485,0.75347221,0.59536409,0.40187499,0.21028467,0.23529412,0.072562359,0.047499999,0.047092199,0.028073287,0.016080093,0.014216457,0.011673805,0.0098018292,0.0087618614,0.48229414,10371,73.912079,127.46982,94.81266,0,0,15.666667,44,22,0,0,0,43,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2032.1239,2047.4447,2032.0347,2557.6399,2691.6711,1.8739679,1.8634266,1.8739188,1.4802148,1.4038873,13,7,0.85714287,1.4825917,22.509861,15.131144,14.537212,11.345544,9.7806845,6.5140305,22.009861,14.842468,14.128964,11.083356,9.5459757,6.2887425,0.70999551,0.4365432,0.2883462,0.17876381,0.11501176,0.070660025,4.0546498,290.15628,24.576357,10.80387,9.6870537,8.5651531,0.58851767,0.33245566,0.17987737,0.10356962,71.027779,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,23,4,3,0.75,1.3333334,43,-20,0.7096774,-1.8181819,0.13636364,493.49911,12.574665,0,0,0,0,0,0,480.92444,34.504681,77.071732,100.81773,18.251945,27.399853,1.9169697,0.0,0.0,0.0,233.53619,5.773128,17.938335,21.465384,18.28244,0.0,69.80706,35.196827,136.26717,121.41627,36.280605,4.7845087,0.0,13.955495,12.331894,130
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C,BACE_129,0,Train,6.3467875,428.935,0.73989999,1,2,6,29,1,1,4,123.05,66.862999,111.0651,52.159,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,7,1,0,0,2,6,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.8619003,0,4.6673999,0,0.0,23.3223,0.345,0,0.0,2.1673999,13.096,0.0,1.902,0.0,0.0,0.0,0,5.7272,4.3346,0.0,0,0.0,5.4141002,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,14.7099,19.891899,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5056,0.0,0.0,0,0,7.8713999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9310002,0,2.3336999,0,0.0,3.3318,0.345,0,0.0,1.0836999,2.1826999,0.0,1.902,0.0,0.0,0.0,0,5.7272,4.3346,0.0,0,0.0,5.4141002,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,14.7099,19.891899,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.5056,0.0,0.0,0,0,7.8713999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,158,372.04938,186,381.11111,44,20.977865,1.9016393,2.061378,0.21833299,2213,5.4507389,27.093344,24,2.6688795,0.21695159,691.93933,115.6151,145.32739,62.333332,9668,14896.0,22.625446,11,10132,23553.926,152.6207,107,1323,99,30.100578,4.973731,2.8170955,643,296,10.206897,1.3864447,16.082939,9.2781086,7.8798885,5.0109038,3.4276495,2.3194699,0.55458409,0.28994089,0.16765721,0.08351507,0.046319589,0.024161143,1835.8286,156.97061,4.4947467,875,0.86982274,7.5,3.5555556,2.2777777,1.8938888,1.3161111,0.95591837,0.53645831,0.41924918,0.25094908,0.13743088,0.234375,0.075650118,0.051767677,0.041171499,0.028611111,0.02124263,0.013411459,0.012330858,0.0083649689,0.0065443274,0.48692533,8865,68.531555,115.6151,94.047081,0,0,14.861111,35,48,22,0,0,38,0,0,2,12,0,0,18,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1796.3517,1821.2295,1796.2009,2211.6736,2304.4331,1.7415688,1.7216691,1.7415955,1.4165372,1.3582662,13,7,0.85714287,1.4258766,21.449202,14.609976,14.423276,11.233847,8.7322197,7.8490272,20.595648,13.821301,13.549576,10.415471,8.0236769,6.0287633,0.71019471,0.43191564,0.28828883,0.17359118,0.10842807,0.070101902,3.9237094,264.73026,23.125431,9.8400984,10.410482,7.8467765,0.59548438,0.33363244,0.18383005,0.11104694,67.361115,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,20,22,4,2,0.5,2.0,42,-20,0.68965518,-2.0,0.1,458.42581,30.381344,0,0,0,0,0,0,428.04446,59.641411,27.267641,125.77544,36.601162,11.562713,1.9169697,0.0,0.0,0.0,195.66046,43.075066,7.8613849,12.023616,27.465082,0.0,26.907076,51.910526,149.14539,105.83401,10.035862,4.7845087,0.0,7.0513902,12.331894,129
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C,BACE_124,0,Train,6.4894552,372.8288,-0.57609999,3,1,3,26,1,1,3,102.29,62.029999,95.3843,45.015999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,7,0,0,0,3,4,0,1,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.4888,0,2.2191999,0,0.0,22.071699,0.0,0,0.0,4.7182999,6.5223999,0.0,0.84280002,0.0,10.0241,0.0,0,4.6114998,0.0,0.0,0,0.0,5.2589002,3.5701001,0,0.0,0,0,0.0,31.398701,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,6.9162002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2444,0,2.2191999,0,0.0,3.1531,0.0,0,0.0,1.5728,1.6306,0.0,0.84280002,0.0,10.0241,0.0,0,4.6114998,0.0,0.0,0,0.0,5.2589002,3.5701001,0,0.0,0,0,0.0,15.6994,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,6.9162002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,138,360.60495,163,368.11111,44,17.799812,1.8034682,1.9829947,0.23702398,1725,5.3076925,24.933891,20,2.7633424,0.24024642,881.90247,97.272072,126.60983,56.833332,7339,12120.444,21.23077,10,7442,19928.0,132.69231,97,928,104,32.88554,5.6646452,2.2536278,567,269,10.346154,1.5769231,14.414797,7.9790387,6.3330393,4.2503166,2.9320149,1.428287,0.55441529,0.28496566,0.15446436,0.080194652,0.044424467,0.021973647,1383.5,89.055016,4.4391766,216,0.85489702,7.5,4.2222223,2.5625,1.8977778,0.8888889,0.51020408,0.42881945,0.2957924,0.204375,0.16498317,0.26785713,0.10298103,0.058238637,0.048660967,0.026143791,0.017006801,0.016493056,0.012860538,0.0092897722,0.0097048916,0.55953175,6959,59.252388,97.272072,80.270836,0,0,14.166667,56,54,0,0,0,45,0,0,8,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1341.5735,1354.0291,1341.459,1720.3712,1814.5797,2.020581,2.0072911,2.0205932,1.5918387,1.5103084,13,7,0.85714287,1.5807577,19.396976,12.580225,12.187517,10.030684,7.8911085,4.9878044,18.896976,12.29155,11.779268,9.7420092,7.724442,4.7737284,0.72680682,0.43898392,0.28729925,0.18381149,0.117037,0.073441975,3.6326742,218.81161,21.171637,8.8589554,7.098392,7.2137918,0.59902322,0.35226372,0.17930086,0.095639229,64.527779,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,18,18,3,3,1.0,1.0,33,-15,0.69230771,-1.6666666,0.16666667,425.32254,5.2446146,0,0,0,0,0,0,420.07794,54.123711,45.658558,121.53181,10.921895,2.646255,6.6013331,4.6994457,0.0,0.0,179.13956,0.0,48.729717,21.912643,0.0,0.0,44.06707,46.637722,94.302887,99.166946,40.983364,0.0,7.3400974,9.8502054,12.331894,124
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1,BACE_121,0,Train,6.6777806,605.6698,4.0690999,4,3,12,44,2,2,5,99.139999,112.586,160.58321,74.708,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,13,2,0,0,2,6,2,1,0,0,1,0,1,0,0,0,0,1,1,0,0,0,0,1,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5760002,0,16.575001,0,0.0,45.148602,2.1083,0,0.0,2.4454,11.7418,4.2006001,-3.8612001,0.0,0.0,4.6750002,0,5.9509001,0.0,0.0,0,0.0,6.5489001,3.4584,0,0.0,0,0,17.6768,34.885502,0.0,0.0,0.0,0.0,47.622101,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5760002,0,2.3678999,0,0.0,3.473,1.0541,0,0.0,1.2227,1.957,2.1003001,-3.8612001,0.0,0.0,4.6750002,0,5.9509001,0.0,0.0,0,0.0,6.5489001,3.4584,0,0.0,0,0,17.6768,17.442801,0.0,0.0,0.0,0.0,15.874,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,232,659.0,272,610.0,71,31.61064,1.9061372,2.0511973,0.17786208,7344,7.7632136,38.614868,31,3.0765922,0.20350964,11463.193,203.7298,254.82013,97.5,31538,54672.0,55.18182,15,33219,98724.0,333.81818,228,4656,236,70.533829,6.8056293,5.6813159,1312,609,13.840909,2.1353307,24.479383,14.863723,11.127762,8.0443096,5.3856082,3.4889798,0.55634958,0.30966088,0.16364355,0.091412611,0.049409248,0.027472282,6360.1523,480.68201,6.3119307,6300,0.92898268,9.5,5.3333335,2.875,2.6488888,1.9755555,1.2113378,0.72920209,0.67850846,0.59499997,0.35476175,0.19791667,0.078431375,0.040492959,0.037841268,0.026340742,0.01636943,0.010568147,0.010769975,0.0086231884,0.0050680251,0.42735374,40736,108.085,203.7298,132.68816,0,0,24.75,37,67,0,0,141,0,0,0,22,0,0,114,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,6108.5,6116.896,6104.9683,7721.2056,8188.8735,1.464306,1.4624648,1.464802,1.1686796,1.10551,17,9,0.8888889,1.2218298,31.269009,21.13438,19.610893,15.893964,12.45085,9.1849203,31.269009,21.13438,19.610893,15.893964,12.45085,8.7988377,0.71065933,0.4402996,0.28839549,0.18061323,0.11422798,0.07212162,5.0963483,459.80414,35.138969,16.284073,14.236288,13.004671,0.58536255,0.33989894,0.17908283,0.1027645,112.58334,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,48,27,29,5,3,0.60000002,1.6666666,55,-26,0.61363637,-1.925926,0.11111111,718.81134,1.7809315,0,0,0,0,0,0,717.0304,56.940247,119.59846,114.64021,10.921895,68.954308,4.6843634,4.2982249,0.0,0.0,338.77362,18.41943,45.318439,7.2262611,54.055416,0.0,78.945702,52.390511,182.51692,206.32408,23.654478,0.0,23.859961,0.0,26.100143,121
O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1,BACE_117,0,Train,6.7212462,721.78333,-0.70310003,10,7,19,52,4,4,3,285.06,142.58501,183.5408,80.319,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,5,0,0,9,5,0,0,6,4,0,1,1,0,0,0,5,0,0,0,0,4,0,0,0,0,0,1,5,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.307501,0,10.298,0,0.0,30.023899,6.2311001,0,0.0,3.7093,5.1455998,0.0,-0.55449998,7.8964,0.0,0.0,0,27.508499,0.0,0.0,0,0.0,16.9305,0.0,0,0.0,0,0,18.000299,90.694603,0.0,0.0,13.5401,18.431299,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8269,0,2.0596001,0,0.0,3.336,1.2462,0,0.0,0.6182,1.2864,0.0,-0.55449998,7.8964,0.0,0.0,0,5.5016999,0.0,0.0,0,0.0,4.2326002,0.0,0,0.0,0,0,18.000299,18.138901,0.0,0.0,13.5401,18.431299,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,256,787.0,290,722.0,77,33.807865,1.7478992,1.9158305,0.17198522,12320,9.2911015,44.62574,27,3.5335667,0.20725349,30358202.0,246.65428,319.25516,117.0,50584,92035.0,81.78994,17,51283,168253.0,473.84616,329,7532,362,95.084969,6.607501,3.412339,1922,932,17.923077,2.8136094,29.41935,16.66861,13.087813,7.9927144,4.9195881,2.9361537,0.56575674,0.30867797,0.17686234,0.090826303,0.051785134,0.02744069,11824.667,387.62241,8.4760275,180,0.92603391,13.0,7.1111112,3.4652777,3.2233334,2.468889,1.4554648,1.3142362,1.0534297,0.63280863,0.63748187,0.24074075,0.096096098,0.045003608,0.041861471,0.029045751,0.016353536,0.014934502,0.011576151,0.007191007,0.0074125798,0.50280285,81685,123.29456,246.65428,156.40508,0,0,31.5,347,860,0,0,0,0,0,0,288,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10845.556,10860.056,10847.842,14342.229,15293.721,1.8454204,1.8429328,1.8450319,1.3988705,1.3127083,23,12,0.91666669,1.6351933,38.42371,24.588951,22.686106,17.399933,11.99414,8.982276,38.42371,24.588951,22.686106,17.399933,11.99414,8.490694,0.73891753,0.45535094,0.30656898,0.19772652,0.1262541,0.083242096,5.6029177,531.30933,46.382717,23.283419,20.661158,20.768234,0.58418041,0.32868311,0.15565602,0.086219519,140.58333,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,52,54,17,17,3,3,1.0,1.0,31,-14,0.32692307,-1.6470588,0.17647059,927.8833,32.198139,0,0,0,0,0,0,895.68518,131.19005,88.69799,278.36023,0.0,32.240364,4.6843634,0.0,0.0,0.0,392.71033,78.305,96.47068,40.476589,0.0,11.530024,114.90116,32.412846,274.12433,138.5703,61.136753,-4.8405156,39.820301,7.9801702,36.995682,117
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C,BACE_115,0,Train,6.7212462,515.75262,0.2348,6,5,7,34,6,6,2,174.74001,78.165001,139.1727,55.469002,0,0,0,0,0,0,0,1,0,1,0,1,0,1,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,10,0,2,0,6,0,0,3,0,0,0,0,0,1,0,3,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.2695,0,29.9412,0,9.1745005,0.0,9.3697996,0,0.0,5.2863998,0.0,0.0,0.0,0.0,0.0,5.0648999,0,18.3606,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.8591,54.879398,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,7.6686001,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7564998,0,2.9941001,0,4.5872998,0.0,1.5616,0,0.0,1.7621,0.0,0.0,0.0,0.0,0.0,5.0648999,0,6.1202002,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.8591,18.2931,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.8343,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,160,353.88889,179,311.0,51,22.364161,1.7894737,1.9304814,0.2114578,3721,6.6327987,31.490993,15,3.2310095,0.22775629,6329.0752,137.01685,182.55771,74.0,15092,21229.666,33.97924,9,14898,29073.555,218.88235,157,2104,200,47.387897,5.9344745,2.1967096,942,463,13.617647,2.0882354,20.755674,12.572106,9.2670727,6.3176932,4.1169038,2.4652922,0.61046106,0.35920304,0.20593494,0.11699431,0.067490228,0.037927572,2954.3596,74.38562,4.867322,89,1.0776092,6.0,4.0,2.125,1.7822222,1.3541666,0.87755102,0.73090279,0.46438807,0.23938271,0.1694725,0.17142858,0.088888891,0.041666668,0.033626832,0.023757311,0.015130189,0.012388183,0.010319735,0.0070406678,0.006052589,0.40424705,18186,76.105354,137.01685,111.54703,0,0,19.388889,39,92,50,0,0,0,0,0,42,56,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3233.1965,3425.6345,3233.5608,4184.2773,4281.5059,2.292901,2.1502564,2.2926652,1.7662634,1.7384572,18,9,1.0,1.9826587,25.631182,17.28273,14.961374,12.224195,9.3366909,6.8579273,24.924074,16.328606,13.88018,11.020844,8.0373602,5.6604695,0.73306102,0.4665316,0.30844846,0.2040897,0.13176,0.087084144,4.2637458,292.49329,31.219135,17.49811,12.887574,16.066936,0.56179971,0.32178384,0.15841469,0.084826484,78.166664,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,34,35,19,20,2,1,0.5,2.0,39,-19,0.55882353,-2.0,0.052631579,709.13007,1.7809315,0,0,0,0,0,0,707.34918,94.249977,34.393082,140.71523,0.0,0.0,0.0,0.0,0.0,0.0,439.77182,18.41943,67.373009,6.7790017,34.737038,0.0,33.938103,36.980465,342.28568,70.439743,41.065029,0.31997105,24.148668,7.9801702,24.663788,115
O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C,BACE_114,0,Train,6.7235384,991.26422,2.5771999,12,7,27,70,9,9,3,287.17999,177.332,259.50891,103.695,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,19,0,0,0,13,0,0,9,0,0,0,0,1,0,0,4,0,0,0,0,0,3,0,0,0,0,2,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42.459202,0,59.446899,0,0.0,0.0,18.9403,0,0.0,14.1023,0.0,0.0,0.0,0.0,10.1021,0.0,0,26.2183,0.0,0.0,0,0.0,0.0,12.9562,0,0.0,0,0,36.005001,180.6012,8.3383999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7177,0,3.1287999,0,0.0,0.0,1.4569,0,0.0,1.5669,0.0,0.0,0.0,0.0,10.1021,0.0,0,6.5545998,0.0,0.0,0,0.0,0.0,4.3186998,0,0.0,0,0,18.002501,20.066799,8.3383999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,342,904.0,391,783.0,110,44.100838,1.6935484,1.8776331,0.15058322,26758,11.079917,55.630768,34,3.7131019,0.18321566,3786700500000.0,381.8949,463.57172,156.0,108039,171695.0,119.08653,25,108125,272158.0,764.51428,545,15366,495,143.62633,7.2409377,2.7894895,3030,1491,21.299999,3.0342858,43.336483,25.731165,20.899891,14.369227,9.8372278,6.1808295,0.61909264,0.35737729,0.21111001,0.11875395,0.070265919,0.038873143,26149.867,639.85883,10.82554,180,1.0721319,16.5,9.1111116,5.5555553,5.0322223,3.4827778,2.6195464,1.9687854,1.5490363,1.1587423,1.0040811,0.22916667,0.092031427,0.05050505,0.041588612,0.025608661,0.018318506,0.01376773,0.011064545,0.0084579727,0.007783575,0.49050918,209155,175.41762,381.8949,208.93127,0,0,42.0,273,998,0,0,0,0,0,0,841,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24526.982,24559.873,24532.205,32471.662,34608.113,1.9487916,1.9461628,1.9483793,1.4768318,1.3864361,27,14,0.9285714,1.7911637,52.40432,32.96032,30.18981,23.351357,16.98041,12.323068,52.40432,32.96032,30.18981,23.351357,16.98041,11.936985,0.74863315,0.45778221,0.30494758,0.19298641,0.12128864,0.07751289,6.4485273,819.578,64.288193,32.553413,25.603968,29.897144,0.5827381,0.33292404,0.1660448,0.092913859,177.33333,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,70,72,17,17,3,3,1.0,1.0,31,-14,0.24285714,-1.6470588,0.17647059,1433.7494,0.0,0,0,0,0,0,0,1433.7494,225.8008,33.276997,310.2392,9.7519655,0.0,0.0,0.0,0.0,0.0,854.68048,43.028961,181.07707,22.45188,0.0,0.0,85.716515,66.315086,762.23724,123.11263,61.231018,7.9801702,72.237846,8.3609953,0.0,114
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1,BACE_112,0,Train,6.7447276,493.6608,2.4303999,3,4,11,36,2,2,4,98.279999,77.500999,142.3886,62.868999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,11,0,0,8,3,0,0,2,4,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6469998,0,33.788101,0,0.0,31.560301,5.7816,0,0.0,2.915,9.9898996,0.0,0.0,0.0,0.0,5.6630001,0,12.3836,0.0,0.0,0,0.0,0.0,3.6694,0,0.0,0,0,18.1616,34.9034,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6469998,0,3.0716,0,0.0,3.9449999,1.9272,0,0.0,1.4575,2.4974999,0.0,0.0,0.0,0.0,5.6630001,0,6.1918001,0.0,0.0,0,0.0,0.0,3.6694,0,0.0,0,0,18.1616,17.4517,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,182,403.0,209,403.0,52,26.235361,1.9636364,2.0725091,0.19523446,4235,6.7222223,32.869553,22,2.9390121,0.21401806,317.32477,150.94421,195.8597,77.0,18153,26166.0,40.277779,10,18984,38804.0,235.27777,161,2674,172,37.553429,6.4971404,2.006794,921,431,11.972222,1.7546296,21.417301,13.586973,10.154342,7.3860846,5.0782294,3.0462987,0.59492505,0.34838393,0.1952758,0.11191037,0.064281382,0.034617033,3710.5,257.9696,5.0420079,1080,1.0451518,6.5,3.3333333,1.8125,1.8055556,1.3886111,0.86117911,0.58772677,0.50138575,0.30124998,0.22232628,0.16666667,0.064102568,0.034855768,0.03540305,0.024361599,0.014352986,0.010310995,0.0094601084,0.0056839623,0.0044465256,0.36519769,20297,83.711487,150.94421,108.76125,0,0,19.0,36,66,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3627.0715,3631.1614,3627.7151,4605.2222,4869.2158,1.6072496,1.6054342,1.6069659,1.2695587,1.2015865,15,8,0.875,1.376035,25.329851,17.529209,15.225483,12.507751,9.6869736,6.7801428,25.329851,17.529209,15.225483,12.507751,9.6869736,6.3940601,0.70360702,0.44946688,0.29279774,0.18951139,0.12261992,0.077036873,4.6148701,336.42154,28.994083,14.963017,14.107988,12.051083,0.56683201,0.32659641,0.17609124,0.099822104,77.5,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,39,23,23,4,4,1.0,1.0,42,-19,0.6388889,-1.6521739,0.17391305,679.72058,1.7809315,0,0,0,0,0,0,677.93964,75.912781,85.278481,111.25114,0.0,5.0038033,9.3687267,0.0,0.0,0.0,392.90561,18.41943,42.655674,7.2262611,0.0,0.0,57.655075,61.258751,285.93558,130.53203,27.514008,0.0,23.859961,0.0,24.663788,112
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C,BACE_111,0,Train,6.7695513,458.96259,2.7485001,3,2,5,33,1,1,5,84.639999,68.696999,126.5515,61.487,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,11,1,0,0,2,5,2,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.2615,0,5.5233002,0,0.0,39.073101,1.4114,0,0.0,3.9442999,12.3401,3.0517001,2.0802,0.0,0.0,0.0,0,6.6108999,4.9633002,0.0,0,0.0,12.2573,0.0,0,0.0,0,0,0.0,15.6095,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.1255999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.1307001,0,2.7616999,0,0.0,3.5520999,1.4114,0,0.0,1.9722,2.4679999,1.5259,2.0802,0.0,0.0,0.0,0,6.6108999,4.9633002,0.0,0,0.0,6.1286001,0.0,0,0.0,0,0,0.0,15.6095,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,8.1255999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,182,412.60495,215,453.11111,55,24.849066,1.9899497,2.1233649,0.20060648,3006,5.693182,29.939423,28,2.5827186,0.19597469,266.7677,141.72267,171.16949,69.833336,13328,20266.223,28.589531,12,14275,32302.889,182.18182,120,2052,127,28.30814,5.7871642,1.8638177,742,337,10.212121,1.2488521,18.523056,10.962378,9.0927677,5.8888845,4.3983717,2.5835702,0.56130475,0.29628047,0.16838458,0.084126927,0.045344036,0.024605431,2323.2856,230.87784,3.5018077,7350,0.88884145,8.0,3.5555556,2.5625,2.5466666,1.2916666,0.89387751,0.80902779,0.64575458,0.424375,0.21834506,0.21621622,0.065843619,0.046590909,0.048974358,0.024839744,0.015682062,0.013712335,0.010762577,0.0081610577,0.0070433891,0.4507829,12210,81.31501,141.72267,101.12008,0,0,16.166666,44,22,0,0,0,43,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2324.9131,2341.5034,2324.855,2941.1274,3099.4805,1.7105174,1.7014786,1.710443,1.3440115,1.2729831,13,7,0.85714287,1.3323452,23.501425,16.165619,15.735628,12.412453,11.045976,7.5660992,23.001425,15.876944,15.327379,12.150264,10.811267,7.3408113,0.69701284,0.42910656,0.28384036,0.17357521,0.11145636,0.069912486,4.2461081,327.77133,25.119978,10.829479,9.7890501,8.2435236,0.59199136,0.33338812,0.1875439,0.11085615,71.194443,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,29,5,2,0.40000001,2.5,56,-27,0.78787881,-2.0769231,0.07692308,513.02448,12.574665,0,0,0,0,0,0,500.44983,34.504681,85.651733,103.57432,29.173841,9.6063852,1.9169697,4.2982249,0.0,0.0,244.29834,5.773128,27.380104,21.465384,0.0,0.0,69.80706,43.776825,158.11095,138.27324,17.365913,4.7845087,0.0,13.955495,12.331894,111
S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C,BACE_109,0,Train,6.8068752,673.92767,2.7214,9,6,13,45,6,6,1,225.56,111.582,180.0517,70.861,0,0,0,0,0,0,0,1,0,1,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,8,0,2,0,7,0,0,5,0,0,1,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,1,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37.662601,0,21.933001,0,8.8699999,0.0,9.0068998,0,0.0,7.1445999,0.0,0.0,0.92339998,0.0,0.0,0.0,0,29.933201,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.458401,92.387199,8.7627001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,7.1645999,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7077999,0,2.7416,0,4.4349999,0.0,1.2867,0,0.0,1.4289,0.0,0.0,0.92339998,0.0,0.0,0.0,0,5.9865999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.458401,18.4774,8.7627001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.5822999,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,210,538.88892,230,469.33334,65,27.046291,1.6513761,1.8239942,0.19228533,8420,8.5050507,39.804512,18,3.475296,0.221735,30794364.0,199.52965,265.69244,99.5,32862,50409.332,64.632095,14,31554,73501.555,374.22223,265,4915,318,75.23513,6.1506934,2.404829,1543,786,17.466667,2.6785185,28.066206,15.72072,12.669447,6.8474545,4.184319,2.5661871,0.62369347,0.34934935,0.21115746,0.10534545,0.057319436,0.032899834,7292.2666,0.0,7.0478287,15,1.048048,11.5,5.3333335,3.375,2.72,1.9444444,1.3469387,1.21875,0.80979937,0.52469134,0.44975206,0.25555557,0.088888891,0.051923078,0.037260272,0.024928775,0.016836734,0.014862805,0.011568563,0.0087448554,0.0080312863,0.51056951,52398,102.52382,199.52965,142.61086,0,0,27.138889,78,263,75,0,0,0,0,0,192,111,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7378.9644,7645.9912,7380.3809,10106.375,10597.572,3.3090839,3.177793,3.308497,2.4348388,2.3379796,23,12,0.91666669,2.8966603,34.863232,22.049639,20.507719,14.348833,11.083278,7.9854059,34.156124,21.049639,19.511938,13.273918,9.9208288,6.8706007,0.75902498,0.46776974,0.32519898,0.20421413,0.13590176,0.088084623,4.9355755,417.60413,44.02174,23.413061,19.10124,22.904081,0.57478833,0.30472055,0.14822564,0.076379992,111.58334,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,45,45,15,15,1,1,1.0,1.0,29,-14,0.33333334,-1.8666667,0.06666667,947.87476,0.0,0,0,0,0,0,0,947.87476,140.1859,36.296635,179.98,9.7519655,0.0,0.0,0.0,0.0,0.0,581.66022,16.638498,95.063309,38.275341,34.737038,0.0,54.549549,57.591911,487.71692,62.614742,50.17931,0.0,40.109009,0.0,10.399104,109
S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1,BACE_108,0,Train,6.8239088,545.71057,3.5397999,5,3,10,38,4,5,4,129.13,90.084,145.7619,65.193001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,7,5,0,0,1,5,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.5366,0,19.570601,0,0.0,28.823299,8.2620001,0,0.0,0.9375,13.3335,0.0,0.0,0.0,0.0,5.1213002,0,0.0,0.0,0.0,0,0.0,0.0,3.8563001,0,0.0,0,0,33.497002,52.026199,7.9021001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.2858,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8455,0,2.4463,0,0.0,4.1176,1.6524,0,0.0,0.9375,2.6666999,0.0,0.0,0.0,0.0,5.1213002,0,0.0,0.0,0.0,0,0.0,0.0,3.8563001,0,0.0,0,0,16.748501,17.3421,7.9021001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.2858,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,200,467.02368,233,392.46155,60,26.353144,1.8313253,2.0007133,0.19479768,5194,7.3883357,34.633091,27,3.2545431,0.22865154,17431.771,162.93163,212.43475,81.666664,21965,33283.539,48.144043,14,22686,51706.0,273.36841,194,3016,191,57.9664,5.9301672,5.0752802,1177,556,14.631579,2.3684211,22.844149,14.274146,11.914783,8.415761,6.2386775,4.1095347,0.60116178,0.3481499,0.20194548,0.1137265,0.068556897,0.039514754,4339.6333,286.41806,6.2329316,1080,1.0444497,10.0,4.8888888,3.4166667,2.636111,1.4863889,1.0890703,0.79255241,0.66994208,0.46719134,0.31394756,0.24390244,0.082862526,0.056944445,0.047073413,0.025627395,0.019106496,0.013904429,0.012883501,0.0097331535,0.0071351714,0.51203781,28435,90.055206,162.93163,121.51351,0,0,20.777779,10,81,12,0,0,0,0,0,120,35,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4406.5728,4518.1885,4406.9629,5261.021,5374.2778,1.5490874,1.5059888,1.548968,1.3099463,1.2873976,19,10,0.89999998,1.3155578,27.699018,18.911236,18.507137,14.307216,11.605837,9.0556736,27.449018,18.057682,17.220905,13.492441,10.575808,7.8273802,0.72234261,0.44043127,0.29187974,0.1823303,0.11621766,0.079064444,4.6679711,365.77194,31.435986,14.111821,12.921214,11.674184,0.59075814,0.336954,0.17663893,0.10359646,89.638885,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,41,23,23,4,4,1.0,1.0,42,-19,0.60526317,-1.6521739,0.17391305,694.52271,1.7809315,0,0,0,0,0,0,692.74176,70.011948,74.785728,109.16043,10.456923,10.58502,5.0651884,0.0,0.0,0.0,414.45746,44.557621,0.0,52.438725,0.0,0.0,73.817162,36.184734,249.36935,175.96883,10.746737,0.0,16.376654,0.0,35.062889,108
S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,BACE_106,0,Train,6.8538718,565.71039,3.5256,2,3,6,39,3,4,5,91.389999,98.667999,147.09039,64.621002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,6,3,0,0,0,6,0,3,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.1719,0,19.471001,0,0.0,24.8197,4.1152,0,0.0,0.0,14.1552,0.0,1.423,0.0,0.0,5.0985999,0,5.6747999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.062799,36.284401,0.0,0.0,0.0,0.0,57.549801,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.3799,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0573001,0,2.1633999,0,0.0,4.1366,1.3717,0,0.0,0.0,2.3592,0.0,0.4743,0.0,0.0,5.0985999,0,5.6747999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.062799,18.1422,0.0,0.0,0.0,0.0,19.1833,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.3799,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,222,533.02368,264,430.46155,68,27.21619,1.8139535,2.0094299,0.1916842,5323,7.1835356,35.061531,36,3.211201,0.21649511,45380.387,175.43512,218.01129,85.166664,23023,35964.539,44.999344,17,24262,58501.539,272.97437,194,3080,181,74.942932,7.155654,5.1817493,1180,545,13.974359,2.2340565,23.242174,14.589984,13.864143,9.7161789,7.2119188,4.9394135,0.59595317,0.33930194,0.20388447,0.11430798,0.066164389,0.036588248,4173.8735,353.97659,5.8496871,6264,1.0179058,14.0,6.2222223,3.8541667,3.5172222,1.8055556,1.2547392,1.0677084,0.92264265,0.6100077,0.29231915,0.3255814,0.09150327,0.056678921,0.05765938,0.030602636,0.021633435,0.018408764,0.01512529,0.011296439,0.0066436171,0.62848955,28397,97.397034,175.43512,122.37105,0,0,21.527779,9,37,11,0,47,0,0,0,12,6,0,93,0,0,0,0,0,29,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,4560.0806,4656.3921,4556.3862,5335.0479,5474.7686,1.4053684,1.3732001,1.4061724,1.2161399,1.191947,18,9,1.0,1.2045056,28.466969,19.017536,20.796925,15.422382,12.631419,10.265082,28.216969,18.163982,19.510693,14.607608,11.60139,9.0837955,0.72351199,0.42241818,0.28692195,0.17185421,0.10643477,0.069875352,4.6328225,403.83783,30.77059,11.436426,10.831809,9.0232201,0.62047213,0.34014735,0.16924968,0.10608084,98.222221,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,43,26,28,5,3,0.60000002,1.6666666,53,-25,0.66666669,-1.9230769,0.11538462,674.80121,1.7809315,0,0,0,0,0,0,673.02026,73.445465,51.108929,83.46241,-1.2735245,10.58502,5.6801744,36.036945,4.6843634,17.775217,393.2962,18.41943,6.7790017,87.60759,0.0,0.0,65.23716,30.613409,272.02954,136.07368,26.462772,0.0,6.9148026,0.0,24.663788,106
S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](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_105,0,Train,6.8927898,1034.3949,5.3263001,10,6,24,72,10,11,5,258.10001,171.748,273.1586,109.33,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,25,0,0,0,14,0,0,7,0,0,0,0,0,0,0,5,0,0,0,0,0,2,0,0,0,0,1,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33.430199,0,82.680397,0,0.0,0.0,25.663,0,0.0,13.0749,0.0,0.0,0.0,0.0,0.0,0.0,0,34.029099,0.0,0.0,0,0.0,0.0,8.8352003,0,0.0,0,0,20.3447,182.57471,8.3744001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.5890999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7757001,0,3.3072,0,0.0,0.0,1.8331,0,0.0,1.8678,0.0,0.0,0.0,0.0,0.0,0.0,0,6.8058,0.0,0.0,0,0.0,0.0,4.4176002,0,0.0,0,0,20.3447,20.2861,8.3744001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.5890999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,364,860.02368,417,710.61536,112,48.141941,1.7814434,1.9515775,0.14412463,29346,11.48122,57.038296,41,3.8153141,0.18502252,22014783000.0,397.09848,481.38101,157.16667,122323,178249.84,129.95833,25,126525,267528.16,815.16669,581,16860,578,137.66026,7.3368225,5.3743868,3404,1625,22.569445,3.2758489,44.891804,28.334517,23.558498,16.812365,12.451345,7.4757533,0.62349725,0.37282258,0.22224998,0.1303284,0.079307936,0.042964101,27712.6,1301.4445,11.01284,6480,1.1184678,17.5,8.2222223,5.4305553,5.0366664,3.406389,2.7419953,1.8906604,1.465892,1.2356173,0.97510457,0.23026316,0.077568136,0.048487104,0.041284151,0.025420813,0.019585682,0.012861636,0.010470657,0.0089537483,0.0071698865,0.47489509,238324,182.88312,397.09848,223.95624,0,0,41.027779,204,774,75,0,0,0,0,0,676,131,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26909.754,27140.121,26914.66,34908.906,36805.363,1.3503716,1.340414,1.3501248,1.0442529,0.98983151,29,15,0.93333334,1.2428013,52.949368,35.056934,33.30048,24.761589,19.518093,13.649777,52.699368,34.130157,31.918087,24.311066,19.001747,12.906656,0.73193562,0.44908103,0.30111402,0.18845788,0.12103023,0.076370753,6.7817297,868.15771,63.332584,31.331779,27.293423,27.560036,0.5841766,0.32705033,0.17132287,0.09540417,171.30556,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72,76,29,29,5,5,1.0,1.0,53,-24,0.40277779,-1.6551725,0.1724138,1449.3143,0.0,0,0,0,0,0,0,1449.3143,217.33768,16.868656,273.97345,9.7519655,0.0,0.0,0.0,0.0,0.0,931.38257,26.390463,139.12636,20.6798,33.795429,0.0,78.453156,71.7948,865.47333,98.441208,50.729443,0.0,56.069351,8.3609953,0.0,105
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[N@@H+](C1)Cc1ccccc1,BACE_104,0,Train,6.9208188,608.76147,2.8979001,3,3,13,44,4,4,4,90.690002,104.669,166.1869,76.772003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,11,3,0,0,2,7,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.1448,0,26.7164,0,0.0,40.040199,4.3347001,0,0.0,2.8385999,12.8407,0.0,0.0,0.0,0.0,5.3681002,0,6.1638999,0.0,0.0,4,0.0,0.0,4.3421001,0,0.0,0,0,18.837099,37.340599,0.0,0.0,0.0,0.0,36.1618,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7149,0,2.9684999,0,0.0,3.6400001,1.4449,0,0.0,1.4193,1.8344001,0.0,0.0,0.0,0.0,5.3681002,0,6.1638999,0.0,0.0,4,0.0,0.0,4.3421001,0,0.0,0,0,18.837099,18.6703,0.0,0.0,0.0,0.0,18.0809,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,222,570.0,255,528.0,68,30.62981,1.8591549,2.0059786,0.1806874,7285,7.7008457,38.574047,26,3.211844,0.20101112,74990.391,201.70677,254.3703,96.0,30495,48032.0,57.415291,14,31311,76741.0,331.13635,219,4934,256,63.546051,6.7095561,2.3816416,1342,640,14.545455,2.0454545,25.991068,15.720659,11.987014,8.1947536,6.1904912,3.5766304,0.59070611,0.33448213,0.18729709,0.10243442,0.060101859,0.034063146,6379.6665,365.49341,5.6607008,1296,1.0034463,10.0,4.0,3.6875,2.48,1.5902778,1.2391837,0.99652779,0.7482993,0.50374997,0.48352206,0.21276596,0.0625,0.054227941,0.035428572,0.02149024,0.016305048,0.012941919,0.0097181732,0.0071964283,0.0073260921,0.43257427,39802,105.81564,201.70677,132.47038,0,0,24.5,39,69,0,0,70,0,0,0,20,0,0,54,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6271.5,6278.9644,6269.4375,7790.3286,8222.1367,1.6553013,1.6534421,1.6556492,1.3415283,1.273927,19,10,0.89999998,1.4300964,31.639254,21.159437,18.912794,14.915227,12.634801,8.2425413,31.639254,21.159437,18.912794,14.915227,12.634801,8.2425413,0.71907395,0.4502008,0.29551241,0.18644033,0.12266797,0.07850039,5.0515976,446.69342,36.713715,18.432276,15.562675,15.379938,0.57121211,0.32749081,0.18275331,0.1006482,104.66666,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,24,24,4,4,1.0,1.0,44,-20,0.54545456,-1.6666666,0.16666667,814.3042,-1.718616,0,0,0,0,0,0,816.02283,90.134644,111.01847,106.47947,0.0,12.653861,11.360349,0.0,0.0,35.550434,447.10696,14.919882,35.876671,43.034393,0.0,0.0,63.511436,71.27623,248.01292,217.60571,58.895012,0.60500866,23.571255,0.0,36.995682,104
S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1,BACE_103,0,Train,6.9507818,668.8631,4.6362,6,4,21,47,3,4,3,156.02,111.751,180.7303,82.936996,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,14,4,0,0,2,4,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.7111,0,23.4212,0,0.0,53.204201,4.5030999,0,0.0,1.9828,10.2614,0.0,0.0,0.0,0.0,5.1176,0,11.8819,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.433399,77.418198,16.6532,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.5562,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5704002,0,2.6024001,0,0.0,3.8002999,1.1258,0,0.0,0.9914,2.5653999,0.0,0.0,0.0,0.0,5.1176,0,5.9408998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.433399,19.354601,8.3266001,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.5562,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,226,579.02368,253,472.61539,67,31.780539,1.8371335,1.9663552,0.17738602,8932,8.2627201,40.888519,22,3.300369,0.20023425,49664.574,214.79182,278.12762,101.16666,36706,56911.383,68.392029,12,37143,88722.766,380.08511,251,6067,303,71.227638,6.8766479,5.659081,1489,724,15.404255,2.1321864,27.937426,16.931923,12.590996,8.7987747,6.2158332,3.7756863,0.59441334,0.34554943,0.19673431,0.11577335,0.069064811,0.041491058,8462.0,306.29431,6.0319614,216,1.0366483,10.0,4.6666665,2.875,2.7644444,1.5833334,1.2244898,0.99305558,0.82716048,0.67812496,0.47127843,0.20408164,0.072916664,0.042910449,0.040653594,0.020833334,0.01632653,0.012570323,0.0098471493,0.0077945399,0.0054169935,0.42793423,51318,109.48492,214.79182,150.14566,0,0,26.527779,14,117,15,0,0,0,0,0,160,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7379.9731,7766.9185,7381.2998,10287.747,10675.648,2.0347967,1.9315931,2.0344348,1.4638423,1.4133924,20,10,1.0,1.690076,34.322491,23.464844,20.877691,16.141817,12.792553,9.0069418,34.072491,22.643728,19.577215,15.050749,11.69401,7.9884048,0.72494668,0.46211693,0.30589399,0.19803616,0.12993345,0.087784663,5.317862,462.66821,41.916897,23.139626,20.209959,20.637049,0.56051165,0.31852674,0.1681188,0.095258944,111.30556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,49,18,18,3,3,1.0,1.0,33,-15,0.38297874,-1.6666666,0.16666667,890.4939,1.7809315,0,0,0,0,0,0,888.71301,85.035225,141.62471,130.57611,19.503931,7.938765,5.0651884,0.0,0.0,0.0,500.75,28.171394,34.469303,58.512768,0.0,0.0,132.47014,35.515553,235.09373,281.01932,34.010311,0.0,16.168497,0.0,35.062889,103
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,7.0087738,536.66241,2.8557999,4,3,12,38,2,3,4,128.77,91.584999,142.38519,68.043999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,13,3,0,0,2,5,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.0286999,0,8.7174997,0,0.0,45.4245,5.1588001,0,0.0,1.8315001,9.2437,0.0,0.0,0.0,0.0,5.2172999,0,5.8697,0.0,0.0,0,0.0,0.0,2.8966,0,0.0,0,0,17.3986,66.949303,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8770001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.5143001,0,2.9058001,0,0.0,3.4942,1.7196,0,0.0,0.91579998,1.8487,0.0,0.0,0.0,0.0,5.2172999,0,5.8697,0.0,0.0,0,0.0,0.0,2.8966,0,0.0,0,0,17.3986,16.737301,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8770001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,198,493.02368,229,418.76923,58,26.640825,1.8612245,2.0159173,0.19374306,4726,6.7226171,34.113949,26,2.8893578,0.20169574,9578.3135,165.54378,208.85706,81.166664,20139,31454.076,42.263157,13,20936,50725.539,248.73685,169,3030,165,58.198471,6.5334368,5.3590698,967,455,11.973684,1.6121883,21.877909,13.341507,10.577147,7.3124251,4.6748548,2.7975006,0.57573444,0.32540262,0.18236461,0.1029919,0.05499829,0.03008065,4169.1665,275.16718,4.8435254,648,0.97620785,9.0,4.7222223,2.5347223,1.9905555,1.826389,1.3102947,0.78989512,0.72916669,0.5425154,0.37373123,0.21951219,0.085858583,0.043702107,0.034922026,0.028098291,0.01926904,0.011789479,0.011393229,0.009041924,0.0071871392,0.46358687,22468,90.223511,165.54378,121.81675,0,0,20.527779,18,88,17,0,0,0,0,0,70,23,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3809.7813,3913.6868,3810.2424,4790.2627,4919.3882,1.7802372,1.7374299,1.7800211,1.4275025,1.3874363,15,8,0.875,1.4426795,27.535881,19.007549,18.52075,14.281596,10.389349,7.1693039,27.285881,18.113213,17.110067,12.905817,9.9677544,6.7944503,0.71804953,0.44178566,0.29500115,0.18979143,0.1172677,0.073852718,4.6503339,369.63202,31.435986,16.219259,13.819818,13.417589,0.59044486,0.33377522,0.16244531,0.092914194,92.638885,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,41,21,21,4,4,1.0,1.0,38,-17,0.55263156,-1.6190476,0.19047619,645.42664,44.714607,0,0,0,0,0,0,600.71204,42.20031,94.088631,125.61619,42.933678,9.7188988,4.6843634,0.0,0.0,0.0,326.18454,18.41943,35.876671,6.7790017,33.175568,0.0,85.799973,32.550571,176.02522,193.18365,17.708305,5.3646483,15.87979,0.0,24.663788,100
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,7.0177288,373.83179,1.0624,2,1,3,26,3,3,4,81.980003,61.195999,94.5252,44.549,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,6,2,0,0,2,5,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7242999,0,5.8494,0,0.0,17.524099,4.2775002,0,0.0,3.4412,7.2202001,0.0,1.4322,0.0,10.2155,0.0,0,4.6025,0.0,0.0,0,0.0,5.2628002,0.0,0,0.0,0,0,0.0,14.8931,0.0,0.0,0.0,0.0,18.2791,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,6.9221001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7242999,0,2.9247,0,0.0,2.9207001,2.1387,0,0.0,1.7206,1.444,0.0,1.4322,0.0,10.2155,0.0,0,4.6025,0.0,0.0,0,0.0,5.2628002,0.0,0,0.0,0,0,0.0,14.8931,0.0,0.0,0.0,0.0,18.2791,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,6.9221001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,146,360.60495,176,367.11111,43,18.898424,1.8909091,2.0685802,0.23003145,1716,5.2800002,24.952364,24,2.7381494,0.23879382,302.40372,97.981598,126.46438,56.833332,7631,12094.667,21.307692,11,8072,19899.111,132.0,96,936,104,35.332767,6.5421262,2.046931,591,268,10.307693,1.5384616,14.221757,8.4902687,7.2292547,5.1100488,3.8099141,2.4186788,0.54699063,0.29276788,0.16430125,0.089649975,0.050798856,0.028793797,1349.7451,128.02238,4.2881551,612,0.87830365,7.5,4.3333335,2.5972223,1.8316667,1.0244445,0.65886623,0.46963578,0.28722599,0.19031635,0.19253545,0.25862068,0.10569106,0.060400516,0.048201755,0.03013072,0.02058957,0.017393917,0.012488087,0.0086507434,0.012033466,0.56216705,6881,60.08567,97.981598,80.274704,0,0,13.666667,35,21,0,0,23,33,0,0,0,0,0,7,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,1337.3414,1350.1957,1336.345,1727.8599,1832.2095,1.729051,1.7172292,1.7299668,1.3562043,1.2823569,13,7,0.85714287,1.3542646,18.974327,12.642668,12.60324,10.18398,8.3643141,5.9024186,18.474327,12.353992,12.194992,9.4564724,8.1976471,5.5749402,0.71055102,0.42599973,0.27715892,0.17511986,0.10930196,0.067987077,3.7574306,226.77008,19.702196,8.8210316,7.3946161,6.6843729,0.60691392,0.35579616,0.18721555,0.10663169,63.694443,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,19,21,4,2,0.5,2.0,40,-19,0.73076922,-2.0,0.10526316,401.36041,5.2446146,0,0,0,0,0,0,396.11581,40.724373,37.363598,95.613304,10.921895,2.646255,12.281507,4.6994457,0.0,17.775217,179.33484,0.0,30.791382,38.982903,0.0,0.0,26.907076,45.942348,128.97832,67.444122,40.487206,-5.5363908,7.3400974,7.6914635,12.331894,99
[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC,BACE_94,1,Train,7.1023731,329.41821,2.4388001,2,0,3,25,1,1,4,65.239998,47.084999,87.850197,44.511002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,7,1,0,2,2,4,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.0626001,0,3.3787999,0,0.0,25.776501,2.5941999,0,8.7196999,5.3069,9.6766005,0.0,1.552,0.0,10.0398,0.0,0,0.0,0.0,0.0,0,7.5201998,5.9464998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0313001,0,3.3787999,0,0.0,3.6824,2.5941999,0,4.3599,2.6533999,2.4191999,0.0,1.552,0.0,10.0398,0.0,0,0.0,0.0,0.0,0,7.5201998,5.9464998,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,138,301.0,168,344.0,42,18.780642,1.986755,2.1195962,0.23075163,1471,4.9033332,23.814072,22,2.694694,0.22853397,69.282036,93.765297,118.70451,52.0,6492,9836.0,19.4272,9,6764,15260.0,117.68,84,842,98,15.766025,2.1086707,1.6682146,516,236,9.4399996,1.4624,14.504793,8.5835257,6.6946397,5.012753,3.5210319,2.282928,0.58019173,0.3065545,0.1632839,0.08794304,0.048903219,0.025942363,1150.0,113.20145,3.5928698,540,0.91966349,6.0,3.2777779,1.9861112,1.4422222,1.0144445,0.44816324,0.37507087,0.21442744,0.16500771,0.097749203,0.21428572,0.086257309,0.047288358,0.036055554,0.026695907,0.014938775,0.014425802,0.0097467015,0.0097063361,0.0088862916,0.45940048,5436,57.862583,93.765297,74.271431,0,0,12.0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1145.6666,1146.1873,1145.7441,1262.4523,1294.7333,1.8405033,1.8396959,1.8403832,1.6787457,1.6398335,12,6,1.0,1.4338381,17.440947,12.120159,11.075248,9.6225204,7.7111807,5.7715259,17.440947,12.120159,11.075248,9.0476055,7.7111807,5.4741163,0.69763786,0.43286282,0.27012801,0.16754825,0.10709973,0.066757515,3.6559384,218.517,18.367348,8.792244,6.5850339,6.4596076,0.58485717,0.35760495,0.2021687,0.11822191,51.083332,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,20,20,4,4,1.0,1.0,36,-16,0.80000001,-1.6,0.2,401.85712,38.069756,0,0,0,0,0,0,363.78735,40.302475,47.913269,70.421089,22.76877,17.733082,0.0,0.0,28.375778,0.0,174.34264,0.0,9.4417677,27.804478,0.0,14.038015,17.159994,55.7575,148.44559,88.265862,25.085007,0.0,0.0,3.5270081,12.331894,94
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,7.1079054,559.73877,2.2483001,4,5,7,41,4,4,4,112.01,88.834,161.04539,74.473,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,2,12,5,0,0,1,6,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.43,0,13.5984,0,9.2041998,49.3591,7.8108001,0,0.0,1.3738,16.8839,0.0,0.0,0.0,0.0,10.1621,0,6.1237998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,35.380299,18.418699,10.0214,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8099999,0,2.7197001,0,4.6020999,4.1132998,1.5622,0,0.0,1.3738,2.8139999,0.0,0.0,0.0,0.0,5.0811,0,6.1237998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.6901,18.418699,10.0214,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,206,462.0,235,452.0,64,29.125732,1.9069767,2.0347719,0.18529409,6216,7.5804877,36.726414,24,3.3885508,0.21655528,3947.8455,181.99269,233.4836,87.5,26434,38941.0,52.5116,12,27577,59291.0,303.21951,221,3371,225,41.354515,6.3780565,2.1744263,1321,621,15.146341,2.4568708,24.370813,14.615999,11.30694,7.6007385,5.210547,3.2081418,0.59441006,0.33218181,0.19164306,0.1041197,0.058545474,0.033769913,4716.1006,289.27448,5.535635,3096,0.99654543,8.0,4.2222223,2.375,2.3066666,1.5902778,0.85795915,0.796875,0.63467658,0.40595677,0.24171615,0.18181819,0.071563087,0.037109375,0.035487179,0.022398278,0.012083932,0.010485197,0.0096163116,0.0075177182,0.0054935487,0.38807926,34641,97.674965,181.99269,122.82295,0,0,21.75,20,61,0,0,0,0,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5292.1904,5296.5649,5293.106,6730.5737,7080.0366,1.5806398,1.5792745,1.5803598,1.2385703,1.1764498,20,10,1.0,1.3480283,29.19166,19.795734,17.613138,14.033362,11.097729,7.8863902,29.19166,19.795734,17.613138,14.033362,11.097729,7.8863902,0.71199167,0.44990304,0.29852778,0.19223784,0.12469358,0.08301463,4.8910184,401.39545,33.884296,17.477736,14.101563,14.44441,0.57386762,0.32713497,0.17064203,0.096808635,88.833336,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,41,44,30,33,4,1,0.25,4.0,65,-32,0.73170733,-2.1333334,0.033333335,768.68958,33.786152,0,0,0,0,0,0,734.90344,66.894096,130.95944,111.37412,30.224287,15.588823,0.0,0.0,0.0,0.0,413.6488,46.843094,17.938335,6.7790017,0.0,0.0,98.128723,47.941147,165.58939,263.47699,45.889336,0.0,26.776001,0.0,49.327576,93
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,7.1191864,611.67438,3.3829,4,3,12,44,2,2,5,108.25,115.085,158.1582,71.650002,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,11,3,0,0,3,5,0,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,3,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,25.648899,0,0.0,37.978901,3.8099,0,0.0,3.4684,8.8002005,0.0,-3.8624001,0.0,0.0,4.6827002,0,5.9811001,0.0,0.0,0,0.0,0.0,3.3073001,0,3.6773,0,0,17.7586,52.815899,0.0,0.0,0.0,0.0,47.751701,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,2.5648999,0,0.0,3.4526,1.27,0,0.0,1.1561,1.76,0.0,-3.8624001,0.0,0.0,4.6827002,0,5.9811001,0.0,0.0,0,0.0,0.0,3.3073001,0,3.6773,0,0,17.7586,17.605301,0.0,0.0,0.0,0.0,15.9172,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,232,665.0,271,598.0,68,31.61064,1.9061372,2.0511973,0.17786208,7363,7.783298,38.646107,31,3.0765922,0.20379908,11444.999,202.97385,254.9288,98.5,31669,54764.0,55.68182,15,33420,98804.0,334.68182,228,4694,236,79.714279,6.7457519,5.6917467,1313,609,13.840909,2.1353307,24.431601,15.171199,11.677316,8.4904079,5.2301884,3.9501948,0.55526364,0.31606662,0.17172523,0.097590894,0.051276356,0.031601559,6457.7334,488.05688,6.3240781,5400,0.94819993,9.5,5.3333335,2.8402777,2.5955555,1.9997222,1.1303401,0.70670348,0.69235796,0.58499998,0.37068054,0.19791667,0.078431375,0.041768789,0.037616748,0.026662963,0.015484111,0.0099535706,0.010490272,0.0084782606,0.0052954359,0.42680275,40851,107.59215,202.97385,133.12082,0,0,25.25,33,84,0,0,135,0,0,0,42,0,0,162,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,6173.3867,6182.5581,6169.981,7978.6021,8497.5225,1.4470757,1.4450845,1.4475324,1.1284511,1.0625961,17,9,0.8888889,1.2175756,31.269009,21.096375,19.751461,15.90785,11.72603,9.2842283,31.269009,21.096375,19.751461,15.90785,11.72603,8.4065638,0.71065933,0.43950781,0.29046264,0.18284886,0.11496108,0.073100552,5.1236043,457.36642,35.138969,16.284073,15.523553,13.004671,0.58793288,0.33792245,0.1756469,0.10023122,115.08334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,48,28,28,5,5,1.0,1.0,51,-23,0.63636363,-1.6428572,0.17857143,734.08813,1.7809315,0,0,0,0,0,0,732.30725,60.872654,109.34258,123.13677,10.921895,64.050812,4.6843634,0.0,0.0,0.0,361.07907,18.118513,53.815006,7.2262611,54.055416,0.0,77.538704,37.318661,211.68037,193.81654,23.654478,0.0,23.859961,6.9041042,26.100143,90
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,7.1366773,879.1145,1.7862999,9,7,25,62,8,8,2,280.70001,164.332,227.4763,91.272003,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,16,0,0,0,12,0,0,8,0,0,0,0,1,0,0,4,0,0,0,0,0,2,0,0,0,0,2,7,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37.435699,0,49.007599,0,0.0,0.0,15.9471,0,0.0,9.7809,0.0,0.0,0.0,0.0,9.9946003,0.0,0,25.4216,0.0,0.0,0,0.0,0.0,7.8575001,0,0.0,0,0,35.521099,137.7473,0.0,0.0,16.826401,22.7155,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6795001,0,3.063,0,0.0,0.0,1.3289,0,0.0,1.2226,0.0,0.0,0.0,0.0,9.9946003,0.0,0,6.3554001,0.0,0.0,0,0.0,0.0,3.9288001,0,0.0,0,0,17.7605,19.6782,0.0,0.0,16.826401,22.7155,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,298,805.0,336,682.0,95,38.032413,1.6607143,1.8467476,0.16215228,19419,10.26917,50.824314,28,3.6940489,0.19172396,911039660000.0,318.7088,398.10938,138.5,77386,124887.0,101.52966,22,76331,197886.0,626.41937,437,11744,482,131.22493,7.1238389,3.0353539,2511,1253,20.209677,2.8616025,38.282352,22.623835,18.506109,12.347105,8.5872574,4.9840207,0.61745727,0.35910848,0.21518731,0.12224856,0.073395364,0.039872166,19045.334,264.68671,9.723875,36,1.0773255,15.5,7.7777777,5.0,4.3822222,3.0138888,2.1853061,1.6302084,1.2882339,1.0124999,0.90500963,0.24603175,0.090439275,0.052631579,0.042545848,0.025759734,0.018210884,0.014175724,0.011400299,0.0088043474,0.0081532402,0.50999945,141152,150.69633,318.7088,183.68735,0,0,37.75,184,722,0,0,0,0,0,0,640,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17858.393,17881.006,17861.973,23300.975,24766.457,2.436615,2.4335082,2.4361284,1.8721466,1.7622458,26,13,1.0,2.2465782,46.843842,29.028467,26.930567,19.857258,14.640656,10.028415,46.843842,29.028467,26.930567,19.857258,14.640656,10.028415,0.75554585,0.46076933,0.31314611,0.1966065,0.12513381,0.080227315,5.9835205,676.86176,58.125977,29.691725,23.534626,27.83646,0.58339095,0.32431421,0.15900581,0.08929392,162.33333,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,62,63,12,12,2,2,1.0,1.0,22,-10,0.19354838,-1.6666666,0.16666667,1282.1437,25.13673,0,0,0,0,0,0,1257.007,221.85887,33.276997,281.90176,0.0,0.0,0.0,0.0,0.0,0.0,745.10602,76.352058,145.20039,21.746922,0.0,0.0,85.716515,57.416359,677.33759,85.224922,60.911049,7.9801702,64.257675,0.0,0.0,88
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,7.1487417,654.77191,0.64359999,5,4,11,46,4,5,4,161.11,120.002,170.3855,78.081001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,1,0,0,12,4,0,0,3,6,0,1,0,0,1,0,2,0,0,0,0,0,2,0,0,0,0,1,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25.2812,0,2.3166001,0,0.0,41.029099,3.654,0,0.0,3.2493999,10.1779,0.0,1.2004,0.0,0.0,4.7891002,0,11.2579,0.0,0.0,0,0.0,0.0,6.8688002,0,0.0,0,0,18.0933,87.720001,0.0,0.0,0.0,0.0,16.6998,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9705,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2135,0,2.3166001,0,0.0,3.4191,0.91350001,0,0.0,1.0831,1.6963,0.0,1.2004,0.0,0.0,4.7891002,0,5.6290002,0.0,0.0,0,0.0,0.0,3.4344001,0,0.0,0,0,18.0933,17.544001,0.0,0.0,0.0,0.0,16.6998,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9705,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,244,659.02368,286,561.76923,77,30.342129,1.735849,1.9340408,0.18154195,7900,7.6328502,39.667553,33,3.2252407,0.18974133,10758076.0,219.93341,267.69073,100.66666,32960,54989.77,57.0,19,33726,93444.156,343.47827,234,5036,286,84.195404,6.8588843,5.5095658,1362,650,14.130435,2.2665405,26.990015,15.472116,12.986477,8.924922,5.3930578,3.2996039,0.58673948,0.31575745,0.17789695,0.098076068,0.050877903,0.027045934,6935.6001,380.60144,5.6906476,1080,0.94727236,13.5,7.3333335,4.3611112,3.0366666,2.5419445,1.6400907,1.2691681,1.1368418,0.86344904,0.7540108,0.27551019,0.10045663,0.056637805,0.042769954,0.032589033,0.019524889,0.014757768,0.01321909,0.010158224,0.0095444405,0.56562358,42516,114.36945,219.93341,144.3541,0,0,26.277779,67,196,34,0,62,0,0,0,116,34,0,78,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6484.9063,6616.061,6484.3228,8374.4385,8730.8506,1.81382,1.7807639,1.8138411,1.4168537,1.3590289,18,9,1.0,1.4965565,34.223961,22.367428,22.839224,17.82155,12.598082,8.9276114,33.973961,21.473089,21.428541,17.020687,12.176486,8.4361067,0.73856443,0.43822631,0.29354164,0.18704051,0.11487252,0.072103471,4.9920559,489.72858,39.230583,16.639544,14.306348,14.190847,0.60727227,0.34680986,0.16285029,0.093181215,119.55556,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,49,23,23,4,4,1.0,1.0,42,-19,0.5,-1.6521739,0.17391305,796.96619,1.7809315,0,0,0,0,0,0,795.18524,86.207703,119.82863,163.89737,-3.2393446,10.007607,10.364537,0.0,0.0,17.775217,392.12448,18.41943,53.815006,31.33322,33.880527,0.0,60.059982,62.662544,285.07263,160.50662,37.920414,-2.9193735,23.571255,7.9801702,24.663788,87
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1,BACE_84,1,Train,7.2291479,483.5733,2.6335001,3,3,9,35,2,2,4,83.760002,84.917999,130.173,60.02,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,10,2,0,0,1,5,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7737,0,21.913401,0,0.0,34.881802,2.3039,0,0.0,1.3029,8.4681997,0.0,1.7907,0.0,0.0,5.5209999,0,5.7104998,0.0,0.0,0,0.0,6.2322001,0.0,0,3.3548999,0,0,17.752501,16.2959,0.0,0.0,0.0,0.0,34.460701,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.7737,0,3.1305001,0,0.0,3.4881999,1.1519001,0,0.0,1.3029,1.6936001,0.0,1.7907,0.0,0.0,5.5209999,0,5.7104998,0.0,0.0,0,0.0,6.2322001,0.0,0,3.3548999,0,0,17.752501,16.2959,0.0,0.0,0.0,0.0,17.2304,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,182,483.0,211,453.0,53,25.136749,1.9178082,2.0507238,0.19945525,3873,6.5092435,32.006508,24,2.905041,0.21479425,1506.793,147.39973,188.34482,77.0,16610,27907.0,35.808979,11,17317,48169.0,221.31429,156,2286,137,46.958523,5.7034016,2.3464355,896,419,11.971429,1.689796,19.961119,12.196465,9.513772,6.9169545,5.0567107,3.0834658,0.57031769,0.32095963,0.17950512,0.10323813,0.060924228,0.033515934,3387.3333,241.96097,5.5974808,1080,0.96287882,8.5,3.7777779,2.3402777,1.6455555,1.5069444,0.88562357,0.64154619,0.47117504,0.31624228,0.28497091,0.22368421,0.071278825,0.044156186,0.029919192,0.026909722,0.015537255,0.011664476,0.0092387265,0.0073544714,0.0069505102,0.43974307,18270,82.708282,147.39973,105.80866,0,0,19.5,35,54,0,0,82,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3286.3452,3290.6711,3284.4714,4133.1318,4383.2388,1.6193434,1.6174102,1.6199191,1.3043735,1.2353238,15,8,0.875,1.386425,24.838287,16.842974,15.515944,12.085313,9.8330545,7.0090737,24.838287,16.842974,15.515944,12.085313,9.8330545,6.5174918,0.70966536,0.44323617,0.29275367,0.1803778,0.11847053,0.074913703,4.4387965,330.92303,27.904806,13.100196,12.31552,10.444527,0.5793764,0.32641903,0.18171804,0.10058828,84.916664,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,38,23,23,4,4,1.0,1.0,42,-19,0.65714288,-1.6521739,0.17391305,608.43146,1.7809315,0,0,0,0,0,0,606.65051,53.039043,79.742088,103.01637,21.84379,5.29251,15.658573,0.0,0.0,35.550434,294.28864,18.41943,24.717337,36.70599,11.530024,0.0,21.609356,58.609291,227.91353,144.79211,23.302103,7.9801702,8.1883268,0.0,24.663788,84
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,7.2426038,1024.231,4.1897998,10,5,24,73,7,8,5,249.31,184.252,274.61349,121.917,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,7,0,0,18,8,0,0,7,6,0,0,0,0,0,0,4,0,0,0,0,0,3,0,0,0,0,1,9,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34.477699,0,16.6751,0,0.0,67.462402,8.3746004,0,0.0,8.7955999,12.8751,0.0,0.0,0.0,0.0,0.0,0,24.1285,0.0,0.0,0,0.0,0.0,10.9238,0,0.0,0,0,18.838301,170.5016,8.0323,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9962001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.3097,0,2.3822,0,0.0,3.7479,1.0468,0,0.0,1.2565,2.1458001,0.0,0.0,0.0,0.0,0.0,0,6.0321002,0.0,0.0,0,0.0,0.0,3.6413,0,0.0,0,0,18.838301,18.944599,8.0323,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.9962001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,370,1002.0237,427,870.76923,117,48.547405,1.769697,1.9445546,0.1435215,30233,11.504186,57.562382,42,3.8140421,0.18276075,75505721000.0,406.76129,489.2515,159.16667,125879,204413.31,130.95215,26,130060,342205.16,828.30139,590,17396,580,135.29427,7.2270827,5.6121655,3451,1649,22.589041,3.2497654,43.039299,25.01306,19.730528,13.334883,8.5216541,5.3213415,0.5895794,0.32484493,0.18269007,0.099514052,0.053595308,0.029895177,28543.467,1322.5824,11.033244,6480,0.97453481,17.5,9.333333,5.4305553,5.0766664,3.6911111,2.7419953,1.9531604,1.5646573,1.3156172,1.0578512,0.22727273,0.086419754,0.046415005,0.040940858,0.026942417,0.019041635,0.013108459,0.010865676,0.0092001203,0.0075024907,0.48020664,245800,186.65068,406.76129,226.47597,0,0,41.527779,204,774,75,0,0,0,0,0,676,131,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26274.654,26509.02,26279.729,34537.398,36502.176,1.4353472,1.4241818,1.4350716,1.0972461,1.0378867,29,15,0.93333334,1.2554175,53.819611,35.462055,33.61274,26.222847,19.427437,13.717551,53.569611,34.567715,32.202057,25.421982,19.005842,13.039948,0.73383027,0.44893137,0.2981672,0.18971629,0.1195336,0.075375423,6.7930007,889.57483,64.32206,31.484051,26.1,27.741358,0.58688843,0.33671278,0.16993567,0.094204478,183.80556,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,73,77,29,29,5,5,1.0,1.0,53,-24,0.39726028,-1.6551725,0.1724138,1308.9003,41.122921,0,0,0,0,0,0,1267.7773,135.8221,159.12662,247.97723,50.874886,12.653861,4.6843634,0.0,0.0,0.0,697.76117,26.390463,125.56835,28.525923,33.175568,0.0,149.31142,86.87767,451.38684,303.11746,40.693581,0.0,55.491936,8.3609953,0.0,83
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,7.2596374,550.77509,1.4543999,3,3,13,40,5,5,4,90.690002,84.084,157.13361,70.596001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,10,0,0,9,4,0,0,2,3,0,1,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20.1215,0,32.103901,0,0.0,37.901501,6.8674998,0,0.0,4.1008,9.6127996,0.0,1.5921,0.0,0.0,5.4029999,0,6.6771998,0.0,0.0,4,0.0,0.0,4.4885001,0,0.0,0,0,18.514601,39.490101,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0303998,0,3.2104001,0,0.0,4.2112999,1.7169,0,0.0,2.0504,3.2042999,0.0,1.5921,0.0,0.0,5.4029999,0,6.6771998,0.0,0.0,4,0.0,0.0,4.4885001,0,0.0,0,0,18.514601,19.7451,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,206,420.0,243,426.0,64,28.027121,1.8677043,2.0151186,0.18889078,5927,7.5987182,36.085239,26,3.2641065,0.22070467,8186.4751,174.15746,226.83917,85.0,25111,34739.0,50.785,13,26045,49365.0,296.35001,201,3814,216,40.8885,6.6841168,2.0652022,1236,583,14.575,2.175,24.864895,15.339361,12.214124,9.1038027,6.0930367,4.3693681,0.62162238,0.35672933,0.20356873,0.11379753,0.066228658,0.040457111,5303.4668,333.14749,6.4015546,900,1.070188,8.5,5.5555558,3.2291667,2.3533332,1.5733334,1.0343311,0.66932398,0.60721374,0.43094906,0.33221915,0.19767442,0.092592597,0.05045573,0.038579233,0.026666667,0.018146159,0.011952214,0.01104025,0.0075605102,0.0059324848,0.45466778,32599,94.638985,174.15746,119.20668,0,0,21.0,33,57,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5239.0713,5245.4614,5240.0615,6740.1602,7147.9722,1.4978253,1.4959455,1.4975353,1.1600695,1.0933526,19,10,0.89999998,1.3287266,28.700096,19.246056,17.119032,14.588229,10.884543,7.9838643,28.700096,19.246056,17.119032,14.588229,10.884543,7.4016585,0.71750236,0.44758272,0.28531718,0.18235287,0.11831025,0.075527124,4.8515344,388.41028,32.904274,15.643333,13.043945,12.868313,0.57889879,0.34829372,0.18331245,0.10064531,84.083336,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,43,21,22,4,3,0.75,1.3333334,41,-19,0.52499998,-1.8095238,0.14285715,795.83075,-1.718616,0,0,0,0,0,0,797.54932,101.18568,88.322083,107.05688,0.0,7.938765,0.0,0.0,0.0,0.0,491.3273,14.919882,42.655674,0.7049579,0.0,0.0,99.557152,31.09988,307.95419,219.67654,23.654478,-5.5363908,16.168497,7.9801702,36.995682,81
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,7.3115802,1007.2221,3.1884,12,6,28,72,8,8,3,276.17999,184.41701,266.63,112.741,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,9,0,0,10,10,0,0,9,2,0,1,0,1,0,0,4,0,0,0,0,0,3,0,0,0,0,1,9,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,51.1702,0,21.3008,0,0.0,39.379299,11.2043,0,0.0,12.2627,5.5300002,0.0,0.91670001,0.0,9.9729004,0.0,0,25.1689,0.0,0.0,0,0.0,0.0,12.0638,0,0.0,0,0,19.3997,176.6801,17.294201,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6518002,0,2.3668001,0,0.0,3.9379001,1.1204,0,0.0,1.3625,2.7650001,0.0,0.91670001,0.0,9.9729004,0.0,0,6.2922001,0.0,0.0,0,0.0,0.0,4.0212998,0,0.0,0,0,19.3997,19.6311,8.6471004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,354,988.0,402,881.0,111,45.081669,1.6842105,1.8703663,0.14893611,29019,11.353287,56.88237,36,3.7939863,0.18267573,20220507000000.0,396.57492,480.59113,160.0,117090,193549.0,127.08796,26,117151,319286.0,806.08331,574,16710,524,140.16463,7.2759304,2.8939016,3213,1582,21.972221,3.1419754,43.767902,24.594172,20.261528,12.341227,8.1190996,5.1364522,0.60788751,0.33235368,0.19671386,0.10115759,0.055993792,0.032102827,28392.6,675.69977,11.077543,180,0.99706101,18.5,8.8888893,6.1805553,5.1122222,3.4272223,2.9868934,2.0625355,1.5490363,1.2987423,0.98755223,0.25,0.086299896,0.055680681,0.040573191,0.02501622,0.020599265,0.013480624,0.010757197,0.00927673,0.0072614136,0.51168382,232523,180.86923,396.57492,213.75833,0,0,43.0,273,990,0,0,0,0,0,0,830,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26078.803,26115.207,26084.826,35291.82,37728.27,1.9892882,1.9865148,1.9888376,1.4807336,1.3866627,28,14,1.0,1.7957487,54.034077,33.734089,31.838467,23.204702,17.872278,12.41819,54.034077,33.734089,31.838467,23.204702,17.872278,12.032107,0.75047326,0.45586604,0.30911133,0.19020247,0.12325709,0.077626504,6.5617914,850.59363,66.280495,32.792912,27.440954,30.187923,0.5850364,0.3229486,0.16719219,0.090328254,184.41667,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72,74,17,17,3,3,1.0,1.0,31,-14,0.2361111,-1.6470588,0.17647059,1406.3215,0.0,0,0,0,0,0,0,1406.3215,196.68768,104.34203,294.07071,19.503931,5.29251,0.0,0.0,0.0,0.0,786.42462,26.390463,172.8907,40.390213,0.0,0.0,127.02287,94.462967,586.91821,214.90131,60.535145,7.9801702,56.069351,8.3609953,10.399104,75
Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N,BACE_72,1,Train,7.3565474,457.31259,2.9079001,4,2,7,31,0,0,3,122.8,80.891998,116.0676,53.792,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,1,1,1,0,0,0,0,1,1,0,1,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,7,0,0,1,3,5,2,0,0,0,0,1,3,0,1,0,0,0,0,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.2097001,0,2.9702001,0,0.0,21.2384,0.0,0,2.8552999,2.3887,6.4503999,3.6170001,0.0,0.0,0.0,0.0,11,13.3398,0.0,10.41,0,0.0,0.0,0.0,0,3.0620999,0,0,0.0,29.094299,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,15.0463,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.2097001,0,1.4851,0,0.0,3.0341001,0.0,0,2.8552999,0.79619998,1.2901,1.8085001,0.0,0.0,0.0,0.0,11,4.4466,0.0,10.41,0,0.0,0.0,0.0,0,3.0620999,0,0,0.0,14.5472,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,7.5232,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,158,435.20987,182,433.22223,46,21.095648,1.8058252,1.9748744,0.21772262,3251,6.9913979,29.78808,20,3.2109995,0.26957741,7618.2773,117.86346,165.18129,67.666664,13657,23372.889,33.023933,11,13924,40301.086,209.74193,156,1666,135,39.922485,5.3256869,2.0607114,914,435,14.032258,2.0978148,16.422518,9.133256,6.7214189,4.3535895,2.8337088,1.7278069,0.52975863,0.27676535,0.14611781,0.076378763,0.040481556,0.021870973,2797.2415,151.90277,6.9169459,174,0.83029598,8.0,3.3333333,2.4791667,2.1727777,0.87888891,0.78861678,0.41149378,0.30285493,0.24249999,0.1225426,0.24242425,0.072463766,0.053894926,0.049381312,0.021972222,0.024644274,0.012859181,0.01121685,0.0089814812,0.0047131767,0.49783826,17339,68.815086,117.86346,98.560875,0,0,16.833334,101,92,0,0,0,94,0,0,12,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,2532.2478,2562.5081,2532.0127,3497.7278,3742.1423,1.7453437,1.7289686,1.745364,1.2626368,1.1784562,18,9,1.0,1.3727531,23.543242,15.33861,14.434772,11.104836,9.3025188,6.837153,22.543242,14.761259,13.69319,10.440982,8.4564581,5.969594,0.72720134,0.44731089,0.29767805,0.18317512,0.12080654,0.080670193,4.2207613,260.94186,26.515368,12.567368,11.741118,10.749302,0.58202767,0.3269335,0.1788954,0.10284168,80.888885,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,33,15,17,3,1,0.33333334,3.0,33,-16,0.48387095,-2.1333334,0.06666667,481.90305,0.0,0,0,0,0,0,0,481.90305,42.194962,51.479984,120.18996,10.921895,39.832325,8.5183029,4.2982249,0.0,0.0,204.46739,-0.30091545,58.436535,13.042606,18.28244,0.0,62.39415,47.502571,81.90612,135.15753,30.107586,19.414068,15.96034,0.0,0.0,72
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,7.3565474,441.6293,1.8778,3,3,9,32,3,3,3,83.760002,67.167,128.1886,56.452999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,5,0,0,6,3,0,0,1,3,0,2,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30.7871,0,15.7904,0,0.0,24.498501,5.5503998,0,0.0,1.5712,9.6301003,0.0,4.3483,0.0,0.0,5.6657,0,6.0493999,0.0,0.0,0,0.0,8.0457001,0.0,0,4.5153999,0,0,17.9776,16.535101,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.1311998,0,3.1580999,0,0.0,4.0830998,1.8501,0,0.0,1.5712,3.21,0.0,2.1740999,0.0,0.0,5.6657,0,6.0493999,0.0,0.0,0,0.0,8.0457001,0.0,0,4.5153999,0,0,17.9776,16.535101,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,168,339.0,190,343.0,45,21.265547,1.7614679,1.9436125,0.21685115,3124,6.2983871,29.836584,23,2.8866982,0.22860627,22971.514,127.91745,168.16145,68.0,12992,18462.0,33.140625,12,13073,26021.0,195.25,139,1800,130,28.120033,5.0191331,1.9748009,790,380,11.875,1.5859375,20.558926,11.804492,11.476474,6.1384501,4.6967707,3.0682554,0.64246643,0.34719095,0.22952949,0.10961518,0.064339325,0.035677388,2716.2012,143.02939,5.3353877,174,1.0415728,10.5,3.1111112,2.9444444,2.1416667,1.5461111,0.837551,0.89416808,0.39910871,0.41312498,0.30293643,0.30882353,0.062222224,0.065432101,0.044618055,0.032210648,0.018612245,0.019438436,0.0097343586,0.012150735,0.0079720113,0.57324231,14419,73.390976,127.91745,92.536308,0,0,17.0,29,48,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2729.6165,2732.291,2730.0378,3378.2039,3556.1917,1.8132008,1.8113954,1.8129191,1.4665537,1.3937881,15,8,0.875,1.5885935,23.518297,14.916435,15.542691,9.9156952,8.4367666,6.2997932,23.518297,14.916435,15.542691,9.9156952,8.4367666,5.9970441,0.73494679,0.43871868,0.31085381,0.17706598,0.11557214,0.074037582,4.1310983,284.42145,26.602076,11.16,12.888889,9.2774744,0.59631699,0.29413337,0.16186947,0.098627806,67.166664,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,34,15,16,3,2,0.66666669,1.5,30,-14,0.46875,-1.8666667,0.13333334,650.30768,1.7809315,0,0,0,0,0,0,648.52673,97.715881,45.011761,92.886002,10.921895,5.29251,0.0,4.988153,0.0,0.0,393.49149,18.41943,26.504679,0.0,11.530024,0.0,94.428604,-3.551821,306.39438,126.99455,28.755558,7.9801702,8.1883268,0.0,24.663788,71
Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1,BACE_70,1,Train,7.3899999,452.4516,1.8108,3,0,4,33,1,1,5,77.709999,82.335999,114.3468,54.971001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,11,0,0,0,2,6,0,2,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.3539,0,1.7357,0,0.0,36.624802,0.0,0,0.0,3.7925,9.5149002,0.0,-1.5474,0.0,9.9432001,0.0,0,0.0,0.0,0.0,0,6.3306999,5.7452998,3.0441,0,0.0,0,0,0.0,0.0,7.3010001,0.0,0.0,0.0,53.453499,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.3539,0,0.86790001,0,0.0,3.3295,0.0,0,0.0,1.8961999,1.5858001,0.0,-0.7737,0.0,9.9432001,0.0,0,0.0,0.0,0.0,0,6.3306999,5.7452998,3.0441,0,0.0,0,0,0.0,0.0,7.3010001,0.0,0.0,0.0,17.817801,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,186,551.0,229,530.0,63,24.443602,1.9411764,2.097435,0.20226344,2857,5.410985,29.593468,30,2.6802726,0.18776286,584.78802,146.86827,169.4184,74.0,12522,22772.0,29.195593,13,13176,43116.0,173.15152,115,1919,140,52.42001,7.0137224,4.2542734,734,336,10.181818,1.3498622,17.7262,10.304175,7.98068,5.9501615,4.3385763,2.7070239,0.53715754,0.27849123,0.14251214,0.074377015,0.0394416,0.020052029,2129.7012,211.64026,3.4269304,6264,0.83547372,8.0,5.3333335,3.9861112,2.5616667,1.4938889,1.1405442,0.85246599,0.55054015,0.36875772,0.23028466,0.21621622,0.095238097,0.063271604,0.039410256,0.022634679,0.020009547,0.016393576,0.011968263,0.0097041503,0.0092113866,0.4948464,11257,84.541039,146.86827,100.76737,0,0,18.5,39,47,0,0,92,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,2234.8333,2237.9866,2231.7593,2766.6082,2927.157,1.8096858,1.8076135,1.8114159,1.511444,1.4425297,13,7,0.85714287,1.4249578,23.216969,15.854139,15.051887,13.035268,11.244865,8.3472214,23.216969,15.854139,15.051887,13.035268,11.244865,8.1472378,0.7035445,0.42849025,0.26878369,0.16294084,0.10222605,0.062671058,4.0608726,344.03726,24.514957,9.7023849,7.1716943,7.2076831,0.59532994,0.36423528,0.20887889,0.12333837,84.833336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,27,29,5,3,0.60000002,1.6666666,55,-26,0.81818181,-1.925926,0.11111111,482.71606,5.2446146,0,0,0,0,0,0,477.47144,44.161297,71.11351,70.709793,30.322231,18.911983,10.745362,36.036945,0.0,17.775217,182.93971,9.7519655,19.148586,71.909821,0.44725937,0.0,42.899986,36.276318,41.786266,201.54718,31.598284,13.020271,0.0,-7.3799906,21.710098,70
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,-3.5999999,6,7,19,45,8,8,1,287.62,135.49899,151.9334,62.721001,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,7,0,0,0,10,0,0,7,0,0,0,1,1,0,0,4,0,0,0,0,0,0,0,0,0,0,1,5,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23.146799,0,15.7141,0,0.0,0.0,10.9676,0,0.0,4.2114,0.0,0.0,0.0,7.8404002,9.6538,0.0,0,22.939301,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.9139,91.920601,0.0,0.0,28.5021,38.608601,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6293998,0,2.2449,0,0.0,0.0,1.0968,0,0.0,0.60159999,0.0,0.0,0.0,7.8404002,9.6538,0.0,0,5.7347999,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.9139,18.3841,0.0,0.0,14.251,19.3043,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,214,661.0,240,536.0,66,26.301027,1.5976331,1.7940351,0.19499059,8001,8.0818186,39.421257,20,3.3609571,0.20813106,489678590.0,203.06421,263.35599,103.0,30992,57361.0,60.124443,17,29460,100382.0,355.60001,246,4932,279,104.57421,6.478116,3.1184072,1407,719,15.977777,2.291358,26.629156,15.266997,12.555281,7.8753142,4.905499,3.5589125,0.59175903,0.3392666,0.20250453,0.11091992,0.062094927,0.037072007,7864.7998,0.0,7.3290534,5,1.0177999,12.5,6.2222223,3.4305556,3.21,2.0799999,1.4807256,1.3507653,0.9513889,0.5906173,0.60198343,0.27777779,0.10035843,0.051978115,0.043378379,0.025679013,0.018280562,0.017098295,0.012518275,0.0080906479,0.0094059911,0.55515951,46457,104.10809,203.06421,133.06541,0,0,29.0,109,512,0,0,0,0,0,0,491,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7326.9287,7335.5049,7328.3481,9498.459,10072.631,3.3529003,3.3488994,3.3522525,2.5928793,2.4455767,21,11,0.90909094,3.0825317,34.593128,20.846928,19.826586,13.760352,9.6118689,7.8431587,34.593128,20.846928,19.826586,13.760352,9.6118689,7.4570761,0.76873618,0.46326506,0.31978363,0.19380778,0.12166923,0.081945889,4.8174529,429.45563,43.022221,21.164412,17.818182,20.234222,0.5860582,0.31608877,0.15217224,0.088668771,131.5,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,45,5,5,1,1,1.0,1.0,9,-4,0.11111111,-1.6,0.2,903.09198,57.334869,0,0,0,0,0,0,845.75714,176.36076,16.638498,282.7525,0.0,0.0,0.0,0.0,0.0,0.0,427.34024,109.85004,116.10273,13.558003,0.0,0.0,45.672256,23.597134,386.02173,51.712654,71.172615,8.3001413,32.128838,7.9801702,36.995682,66
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,7.4317985,879.87891,2.0102,7,5,19,62,4,5,4,271.88,186.754,213.1469,97.474998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,2,0,0,14,5,0,0,6,10,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,1,6,1,0,2,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.7423,0,2.3222001,0,0.0,39.661098,2.6457,0,0.0,-0.80879998,8.0039997,0.0,0.0,0.0,0.0,0.0,0,20.451099,0.0,0.0,0,0.0,0.0,2.7532001,0,0.0,0,0,17.5021,105.5227,8.4830999,0.0,26.471201,36.288898,34.407799,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.1454999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.9484999,0,1.1611,0,0.0,2.8329,0.5291,0,0.0,-0.1348,0.80040002,0.0,0.0,0.0,0.0,0.0,0,5.1128001,0.0,0.0,0,0.0,0.0,2.7532001,0,0.0,0,0,17.5021,17.587099,8.4830999,0.0,13.2356,18.1444,17.203899,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.1454999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,316,1048.0237,362,853.76923,99,40.111855,1.7182448,1.9097368,0.15789327,18909,9.9994707,50.612453,37,3.5880153,0.1848775,44243124000.0,323.77893,396.41901,140.16667,77824,146328.39,100.64516,24,79245,278510.38,609.96771,407,12584,442,149.83617,6.9468231,5.6859121,2379,1151,18.564516,2.6935484,34.232063,19.402441,15.261959,9.7704315,6.0839467,3.3981411,0.55213004,0.29849908,0.16410708,0.088021904,0.045066271,0.023598203,17397.0,714.03088,8.1641512,1296,0.89549726,18.0,7.7777777,5.125,4.3911109,3.0555556,2.0416327,1.640625,1.4058957,1.154375,0.80553001,0.27692309,0.083632022,0.051767677,0.043476347,0.028825996,0.018904006,0.014266305,0.01222518,0.0097006299,0.0069442242,0.53972125,131677,154.79579,323.77893,194.08975,0,0,38.027779,80,545,38,0,110,0,0,0,731,133,0,314,0,0,0,0,0,26,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,15727.662,15917.565,15726.651,21363.066,22604.975,1.7587366,1.7397813,1.7587283,1.3030868,1.2319546,24,12,1.0,1.47346,46.300949,29.907211,29.731026,21.703522,16.764826,11.399821,46.050949,29.012875,28.320341,20.902658,16.343231,11.108301,0.74275726,0.44635192,0.3045198,0.18831223,0.12106097,0.077140979,6.0827417,706.97272,54.98291,25.664568,21.920927,22.759882,0.59623659,0.33114183,0.16328292,0.089925922,182.30556,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,62,65,24,24,4,4,1.0,1.0,44,-20,0.38709676,-1.6666666,0.16666667,1006.6259,50.27346,0,0,0,0,0,0,956.35236,140.40811,136.98862,232.4072,9.7519655,12.076447,25.794264,0.0,0.0,35.550434,413.6488,112.5406,71.753342,62.408741,33.175568,0.0,63.511436,67.740059,253.8598,250.37076,51.733955,0.0,39.531593,0.0,0.0,65
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2,BACE_64,1,Train,7.4436975,505.7113,4.9962001,3,3,5,37,3,3,5,75.169998,73.250999,146.6424,65.448997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,14,0,0,7,3,0,0,1,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9164,0,45.98,0,0.0,31.2264,5.7804999,0,0.0,2.0827999,15.9773,0.0,1.6579,0.0,0.0,5.7220001,0,6.6609998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.728701,18.621,9.9645004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9164,0,3.2843001,0,0.0,4.4608998,1.9268,0,0.0,2.0827999,3.1954999,0.0,1.6579,0.0,0.0,5.7220001,0,6.6609998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.728701,18.621,9.9645004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,196,381.0,229,398.0,59,27.909338,2.0273972,2.1261363,0.18928894,4458,6.6936936,33.422039,27,2.969079,0.20872492,108.65082,161.02879,202.37589,78.0,19628,26555.0,34.622353,11,21067,38190.0,240.97298,171,2589,156,33.604443,5.8149529,1.9597174,1025,467,12.621622,1.7268078,22.514057,14.738963,11.679579,8.3239956,6.5045042,4.5411625,0.60848808,0.35948691,0.20490488,0.11723938,0.067755252,0.040546093,3389.957,302.26303,5.3399591,11200,1.0784607,8.0,3.1111112,2.625,2.2533333,1.1875,0.9534694,0.73090279,0.39833713,0.35249999,0.25201508,0.19512194,0.056565657,0.044491526,0.037555557,0.018554688,0.014897959,0.012388183,0.0079667419,0.0080113634,0.0054785889,0.39555362,21553,89.361259,161.02879,110.9753,0,0,18.5,4,26,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3974.8333,3977.6438,3975.3286,4738.6074,4935.6885,1.3641179,1.3631091,1.3639432,1.1425848,1.0968847,16,8,1.0,1.2186579,25.666716,18.032738,16.168205,12.953284,11.016544,8.3673429,25.666716,18.032738,16.168205,12.953284,10.553156,8.3673429,0.69369501,0.43982288,0.28365272,0.18244062,0.11470821,0.074708425,4.6585226,365.83777,28.525877,14.578512,11.955185,11.239591,0.57570785,0.33143151,0.17852466,0.104234,73.25,0,1,0,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,37,41,30,33,5,2,0.40000001,2.5,64,-31,0.8108108,-2.0666666,0.06666667,697.85431,1.7809315,0,0,0,0,0,0,696.07336,83.934471,71.823029,68.80648,9.7519655,10.58502,5.0651884,0.0,0.0,0.0,447.88812,28.171394,24.717337,0.0,0.0,0.0,66.553795,59.838543,340.5882,108.39716,28.755558,0.0,16.168497,0.0,24.663788,64
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,7.4814858,537.75647,3.6475,3,4,15,39,2,2,3,98.279999,83.750999,158.05479,69.148003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,9,0,0,8,3,0,0,2,4,0,1,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26.961201,0,27.839199,0,0.0,32.178699,6.0693998,0,0.0,3.0332,10.2372,0.0,2.3764,0.0,0.0,5.9615998,0,12.6404,0.0,0.0,0,0.0,0.0,3.7290001,0,0.0,0,0,18.8011,35.558899,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.3922,0,3.0932,0,0.0,4.0222998,2.0230999,0,0.0,1.5166,2.5592999,0.0,2.3764,0.0,0.0,5.9615998,0,6.3202,0.0,0.0,0,0.0,0.0,3.7290001,0,0.0,0,0,18.8011,17.7794,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,194,415.0,219,414.0,55,26.235361,1.8069499,1.9595239,0.19523446,5408,7.2982454,35.189976,22,3.0924332,0.21551074,28001.846,166.60919,218.52815,83.0,22243,31537.0,48.239315,12,22352,43902.0,277.33334,186,3562,227,39.918079,6.5975213,2.0600836,1083,524,13.435898,2.0591717,24.503088,14.642321,11.99933,7.5398645,4.8842545,3.1900778,0.62828434,0.35712978,0.21427375,0.11424037,0.063431874,0.035445306,4944.3999,214.77731,5.7645574,180,1.0713893,9.5,4.2222223,2.375,2.1344445,1.7427778,1.0236281,0.77522677,0.65810031,0.46249998,0.34221199,0.23170732,0.075396828,0.043181818,0.03811508,0.02766314,0.015278031,0.012920446,0.011154242,0.0078389831,0.0062220367,0.46325588,28206,89.931572,166.60919,115.00578,0,0,21.0,36,66,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4712.4287,4717.3838,4713.2041,5889.854,6208.3828,1.8744862,1.8724707,1.8741726,1.4973761,1.4203433,17,9,0.8888889,1.6289653,28.415638,18.57452,17.13306,12.664233,9.4448366,6.9704528,28.415638,18.57452,17.13306,12.664233,9.4448366,6.5843701,0.7286061,0.45303705,0.30594751,0.19188233,0.12266021,0.07746318,4.7132249,364.4646,33.501488,16.588648,16.280331,14.249856,0.57579362,0.31128326,0.15777117,0.09107016,83.75,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,41,17,17,3,3,1.0,1.0,31,-14,0.43589744,-1.6470588,0.17647059,792.44092,1.7809315,0,0,0,0,0,0,790.65997,106.22495,80.027122,111.25114,0.0,5.0038033,9.3687267,0.0,0.0,0.0,480.56516,18.41943,42.655674,7.2262611,0.0,0.0,78.266518,67.115112,389.00192,113.71822,27.514008,0.0,23.859961,0.0,24.663788,63
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,7.5686364,488.72559,3.9482999,3,3,6,35,4,4,2,86.25,74.333,141.2681,60.377998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,11,0,0,4,5,0,0,2,2,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25.349199,0,38.9571,0,0.0,17.812599,10.4994,0,0.0,4.0542998,6.6982002,0.0,0.0,0.0,0.0,5.5464001,0,6.8899999,0.0,0.0,0,0.0,0.0,4.2851,0,0.0,0,0,18.8619,37.937901,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0697999,0,3.5416,0,0.0,4.4531002,2.0999,0,0.0,2.0272,3.3491001,0.0,0.0,0.0,0.0,5.5464001,0,6.8899999,0.0,0.0,0,0.0,0.0,4.2851,0,0.0,0,0,18.8619,18.968901,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,166,341.0,185,322.0,52,22.769625,1.7647059,1.9166152,0.20956659,4114,6.9142857,32.372528,16,3.119606,0.2296748,14639.618,141.28717,190.48897,74.5,16735,23026.0,36.264488,10,16622,31024.0,235.08571,162,2558,171,37.300941,6.0545454,1.9844698,939,463,13.228572,2.0065305,22.762602,13.83219,10.992154,7.5456724,4.8754587,3.2094436,0.65036005,0.38422751,0.23387562,0.13719404,0.081257641,0.051765218,3320.2917,81.243927,5.5275121,96,1.1526825,7.0,4.0,2.375,1.7822222,1.2708334,0.95836735,0.65972221,0.56790125,0.31375,0.19008264,0.19444445,0.08510638,0.045673076,0.034273505,0.023533951,0.017747544,0.011574074,0.011135318,0.0078437496,0.0059400825,0.43133205,20732,78.035553,141.28717,103.369,0,0,19.25,14,39,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3729.8572,3733.3215,3730.4067,4565.9248,4790.8271,2.137208,2.135133,2.1368821,1.7407957,1.6590388,17,9,0.8888889,1.9440188,25.794317,16.684448,14.653043,11.453279,8.017704,5.5288925,25.794317,16.684448,14.653043,11.453279,8.017704,5.5288925,0.7369805,0.4634569,0.31176686,0.20824143,0.1336284,0.089175686,4.3617997,300.77502,31.219135,16.761431,12.87574,14.950782,0.57197279,0.32303876,0.15163088,0.079119153,74.333336,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,35,36,22,22,2,2,1.0,1.0,42,-20,0.62857145,-1.8181819,0.090909094,768.24646,1.7809315,0,0,0,0,0,0,766.46552,114.0093,50.958488,94.724991,0.0,5.29251,0.0,0.0,0.0,0.0,503.26117,18.41943,42.655674,0.7049579,0.0,0.0,83.353333,39.649395,401.88348,109.11325,23.654478,0.0,24.148668,0.0,24.663788,60
O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N,BACE_58,1,Train,7.5686364,530.63623,4.7385001,4,2,3,40,2,2,5,106.83,90.752998,153.9324,73.960999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,16,1,0,1,2,8,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5545998,0,9.7456999,0,0.0,59.861099,1.4791,0,3.3111,2.2938001,18.0875,0.0,0.66420001,8.3268003,0.0,0.0,0,5.8807998,0.0,11.6749,0,0.0,0.0,0.0,0,0.0,0,0,0.0,35.4748,8.7910995,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.5545998,0,2.4363999,0,0.0,3.7413001,1.4791,0,3.3111,1.1469001,2.2609,0.0,0.66420001,8.3268003,0.0,0.0,0,5.8807998,0.0,11.6749,0,0.0,0.0,0.0,0,0.0,0,0,0.0,17.7374,8.7910995,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,212,515.0,248,527.0,68,29.413414,1.9591837,2.0861814,0.18438572,4949,6.344872,34.870167,29,2.6230469,0.17914574,913.27979,187.20915,219.94035,84.5,21534,34260.0,34.072498,13,22860,57258.0,247.45,187,2418,144,41.920311,6.7426057,2.2286818,982,453,11.325,1.375,22.522448,13.419472,10.684925,7.290875,5.1952963,3.0222256,0.56306118,0.304988,0.1723375,0.091135941,0.051438577,0.02772684,3350.4546,277.36862,2.8388216,19008,0.91496396,9.0,4.6666665,2.625,2.3288889,1.9305556,1.1436734,1.0711806,0.82464099,0.57375002,0.31394756,0.20454545,0.07526882,0.038602941,0.033752013,0.02507215,0.013779198,0.012312421,0.010056597,0.0084374994,0.0056062061,0.42182708,22000,101.04852,187.20915,118.98774,0,0,20.25,28,57,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4065.0476,4066.9502,4065.5332,4841.5142,5019.3169,1.6535954,1.6527835,1.65339,1.3827556,1.3330352,14,8,0.75,1.365028,28.114309,19.318832,17.728197,14.76506,11.89045,8.1862564,28.114309,19.318832,17.728197,14.76506,11.89045,8.1862564,0.70285773,0.43906435,0.28593865,0.18456326,0.11772723,0.075103268,4.628386,423.74106,31.425619,14.650364,11.554499,11.509919,0.58407736,0.34183282,0.17848162,0.099083297,90.75,0,0,0,4,0,0,0,0,0,0,0,0,0,1,0,0,0,0,40,44,34,40,5,-1,-0.2,-5.0,81,-41,0.85000002,-2.4117646,-0.029411765,641.98871,19.065088,0,0,0,0,0,0,622.92365,43.796356,123.16357,116.40801,21.755644,33.181335,0.0,0.0,0.0,0.0,303.68381,16.813375,35.876671,6.7790017,18.28244,0.0,102.95997,57.431351,115.76454,230.53375,10.035862,-5.5363908,7.6914635,0.0,45.356674,58
O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N,BACE_57,1,Train,7.5686364,535.76379,7.6174002,3,2,11,39,2,2,5,88.529999,78.584,156.1284,64.821999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,18,0,0,4,3,0,0,3,2,0,1,0,0,0,1,2,0,0,0,0,0,2,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9088998,0,61.7976,0,0.0,17.123301,7.9643998,0,0.0,5.6852002,5.7943001,0.0,1.3679,0.0,0.0,0.0,13,12.5239,0.0,0.0,0,0.0,0.0,8.0471001,0,0.0,0,0,0.0,36.736698,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9088998,0,3.4331999,0,0.0,4.2807999,2.6547999,0,0.0,1.8951,2.8972001,0.0,1.3679,0.0,0.0,0.0,13,6.2620001,0.0,0.0,0,0.0,0.0,4.0236001,0,0.0,0,0,0.0,18.368401,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,206,402.0,242,418.0,60,29.00795,1.9914894,2.1039016,0.1856699,5635,7.6045885,35.521809,28,3.3431304,0.23000441,421.59933,169.1118,220.05946,82.5,24491,32745.0,54.896778,12,26051,45817.0,288.97437,203,3353,251,36.21254,7.077323,1.8664459,1315,605,15.51282,2.3708086,23.980297,15.775101,12.82999,9.7779379,7.2460032,4.505156,0.61487943,0.3668628,0.21383317,0.12377136,0.075479195,0.039175272,4495.0,381.2106,5.6981001,5400,1.1005884,8.5,4.0,3.4027777,2.2594445,1.5983334,1.0942403,0.6545493,0.38147992,0.255,0.24681358,0.19767442,0.06666667,0.056712963,0.040347222,0.024973959,0.016834468,0.011483321,0.0074799983,0.0055434783,0.0057398509,0.42771649,31865,93.271049,169.1118,117.06565,0,0,19.75,64,64,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5022.3569,5026.1938,5022.9473,5916.0313,6159.5913,1.2861319,1.2850991,1.285974,1.0865097,1.0427737,20,10,1.0,1.1425695,27.244066,18.953459,16.968805,14.313497,11.302731,8.2002783,27.244066,18.953459,16.968805,14.313497,11.302731,7.6975446,0.69856578,0.44077811,0.28281343,0.1811835,0.11773678,0.073309943,4.9216256,384.3812,30.457544,14.450556,13.68,11.285345,0.5762108,0.33666331,0.18526171,0.10816259,78.583336,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,43,28,28,5,5,1.0,1.0,51,-23,0.71794873,-1.6428572,0.17857143,754.84052,0.0,0,0,0,0,0,0,754.84052,100.87746,35.562599,73.964432,0.7049579,21.073372,0.0,0.0,0.0,0.0,522.65765,0.0,51.657536,14.262961,0.44725937,0.0,93.568695,20.275957,479.63159,37.512234,20.071724,19.414068,7.9801702,10.018279,0.0,57
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,7.5850267,608.77142,1.8274,4,3,11,43,2,3,5,127.41,97.918999,168.25391,76.028,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,11,2,0,0,1,7,0,0,0,0,1,0,1,0,0,0,0,0,3,0,0,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.7168,0,20.684,0,0.0,42.8064,2.5558,0,0.0,1.3075,17.346701,0.0,0.0,0.0,0.0,5.0931001,0,6.1939001,0.0,0.0,0,0.0,0.0,12.3123,0,0.0,0,0,18.047899,53.8312,8.1176004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6867001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2389002,0,2.5855,0,0.0,3.8915,1.2779,0,0.0,1.3075,2.4781001,0.0,0.0,0.0,0.0,5.0931001,0,6.1939001,0.0,0.0,0,0.0,0.0,4.1041002,0,0.0,0,0,18.047899,17.943701,8.1176004,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6867001,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,228,549.02368,270,485.92307,77,30.917492,1.9040591,2.0524032,0.1798448,6732,7.4551497,37.773232,31,3.0891387,0.20016745,11516.861,200.52809,246.24411,92.166664,28972,44142.078,51.369389,15,30542,70640.922,313.11627,217,4133,260,54.751785,6.8806796,5.3351784,1279,592,13.767442,2.120065,25.368711,15.407186,11.906284,9.0208569,6.2918997,4.1336894,0.58997005,0.32781246,0.17770573,0.10135794,0.054712169,0.030394774,5633.0479,435.20251,5.8336434,8316,0.98343736,9.5,5.3333335,3.1875,3.2872221,2.1388888,1.4131519,0.71793509,0.64725846,0.59499997,0.42087746,0.20212767,0.079601988,0.041396104,0.045030441,0.029299848,0.019903548,0.010877805,0.010610794,0.0088805966,0.006099673,0.44772878,36037,107.21589,200.52809,138.3092,0,0,23.027779,58,172,25,0,0,0,0,0,92,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5504.7412,5618.7441,5505.7061,7275.5693,7604.2896,1.5250037,1.4953895,1.5247419,1.1637381,1.1132323,17,9,0.8888889,1.251807,30.811903,21.516155,20.233091,17.258558,13.531275,10.247932,30.561903,20.69504,18.886129,16.140852,12.759398,9.4444256,0.71074194,0.44032001,0.28188252,0.18135789,0.11095128,0.069444306,4.9659605,454.23709,34.8241,16.064884,11.606347,13.010351,0.58502215,0.3480055,0.18045349,0.10492228,97.472221,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,43,47,26,29,5,2,0.40000001,2.5,56,-27,0.60465115,-2.0769231,0.07692308,756.20178,1.7809315,0,0,0,0,0,0,754.42084,90.475082,111.24863,102.3132,9.7519655,9.0599737,19.118279,0.0,0.0,0.0,414.23465,28.171394,19.348251,6.7790017,33.175568,0.0,70.365707,41.130569,269.34143,223.46165,23.654478,0.23015898,15.87979,0.0,24.663788,56
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,7.6382723,557.703,2.5806,4,3,12,41,2,2,5,100.41,89.168999,159.14349,70.068001,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,1,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,9,0,3,8,2,0,0,3,4,2,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.5138998,0,24.3659,0,12.7274,31.076799,2.8264,0,0.0,6.1757998,9.6032,4.8864999,0.0,0.0,0.0,5.1546001,0,6.2869,0.0,0.0,0,0.0,0.0,3.6673,0,4.0741,0,0,18.118799,35.3521,8.1311998,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2568998,0,2.7072999,0,4.2424998,3.8845999,1.4132,0,0.0,2.0585999,2.4008,2.4433,0.0,0.0,0.0,5.1546001,0,6.2869,0.0,0.0,0,0.0,0.0,3.6673,0,4.0741,0,0,18.118799,17.6761,8.1311998,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,214,507.0,252,514.0,64,30.224344,1.9680001,2.0900316,0.18189533,6063,7.3939023,36.529278,28,3.1025624,0.20782757,986.94678,183.64738,232.437,88.0,26256,39848.0,50.042831,13,27837,63617.0,295.7561,202,3844,241,41.642235,6.7883821,2.0840478,1212,558,13.609756,2.0773349,24.01325,14.678283,10.902056,8.119544,5.3683109,3.6144211,0.58568901,0.32618406,0.1758396,0.097825833,0.05368311,0.029385539,5255.8159,424.97116,5.8340087,5220,0.97855216,7.5,4.4444447,2.5069444,2.2177777,1.6422223,1.1526984,0.6059382,0.60015118,0.50969136,0.31150699,0.16666667,0.071684591,0.039171007,0.03520282,0.02451078,0.016705774,0.0097731967,0.01000252,0.0080903387,0.004944555,0.38180768,32074,99.193001,183.64738,124.63438,0,0,21.5,36,108,0,0,0,0,0,0,57,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5063.5952,5069.1333,5064.5186,6477.4258,6850.1802,1.4494114,1.4478222,1.4491529,1.1409928,1.0801145,17,9,0.8888889,1.2135776,28.769009,19.96106,17.468664,15.11359,11.55227,8.8304825,28.769009,19.96106,17.468664,15.11359,11.55227,8.1416502,0.70168316,0.44357911,0.28175265,0.18209144,0.1155227,0.072049998,4.9703765,415.75659,32.395061,15.827263,14.101563,12.505492,0.57433218,0.34427023,0.18593964,0.10535964,89.166664,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,26,28,5,3,0.60000002,1.6666666,53,-25,0.63414633,-1.9230769,0.11538462,725.05042,1.7809315,0,0,0,0,0,0,723.26947,80.259583,102.75294,105.19844,23.617411,6.659215,9.7495518,4.2982249,0.0,0.0,392.51505,27.87048,35.876671,7.2262611,0.0,0.0,28.692131,79.025337,280.29895,193.88235,23.654478,0.0,23.859961,0.0,24.663788,53
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2,BACE_47,1,Train,7.7695513,491.68469,4.54,3,3,5,36,3,3,5,75.169998,71.750999,142.0414,63.613998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,13,0,0,7,3,0,0,1,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9022999,0,41.813099,0,0.0,30.9767,5.711,0,0.0,2.0390999,15.8424,0.0,1.6481,0.0,0.0,5.6900001,0,6.5836,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.584499,18.413099,9.9282999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9022999,0,3.2163999,0,0.0,4.4252,1.9037,0,0.0,2.0390999,3.1684999,0.0,1.6481,0.0,0.0,5.6900001,0,6.5836,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,18.584499,18.413099,9.9282999,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,192,377.0,225,394.0,58,27.21619,2.0281689,2.1297514,0.1916842,4115,6.5317459,32.645294,27,2.8525383,0.2093945,103.55192,155.52359,195.01901,76.0,18173,24811.0,32.598766,11,19537,36082.0,228.61111,163,2362,148,33.251774,5.7470517,1.9576597,954,434,12.055555,1.558642,21.806952,14.238963,11.326025,8.0739956,6.3277273,4.4161625,0.60574865,0.35597408,0.20225045,0.1153428,0.066607654,0.039785247,3145.9902,287.90524,5.2930346,10360,1.0679222,8.0,3.1111112,2.625,2.2533333,1.1875,0.9534694,0.66840279,0.38676304,0.33594134,0.2444628,0.2,0.057613168,0.045258619,0.03819209,0.018849207,0.015134434,0.0128539,0.0085947346,0.0079986034,0.0054325066,0.40449476,19460,87.041725,155.52359,107.9753,0,0,18.0,4,26,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3657.7202,3660.4282,3658.1992,4396.3711,4586.7354,1.3717402,1.3706849,1.3715569,1.1405674,1.0933278,15,8,0.875,1.2223892,24.959608,17.532738,15.814652,12.703284,10.839767,8.2423429,24.959608,17.532738,15.814652,12.703284,10.376379,8.2423429,0.69332248,0.43831846,0.28240451,0.18147549,0.11402614,0.074255347,4.5751405,354.39206,27.5625,13.875172,11.340072,10.623178,0.57781082,0.33369347,0.18001147,0.10535252,71.75,0,1,0,3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,36,40,29,32,5,2,0.40000001,2.5,62,-30,0.80555558,-2.0689654,0.068965517,671.49005,1.7809315,0,0,0,0,0,0,669.70911,79.485115,71.823029,68.80648,9.7519655,10.58502,5.0651884,0.0,0.0,0.0,425.97324,28.171394,24.717337,0.0,0.0,0.0,62.104435,59.838543,318.67331,108.39716,28.755558,0.0,16.168497,0.0,24.663788,47
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,7.8239088,579.73022,2.6206999,4,4,13,41,3,4,4,140.8,97.417999,154.31779,73.065002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,13,4,0,0,2,5,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.6272,0,8.8056002,0,0.0,47.8783,6.5251002,0,0.0,2.0780001,10.4918,0.0,0.0,0.0,0.0,5.2607002,0,11.5207,0.0,0.0,0,0.0,0.0,2.9934001,0,0.0,0,0,17.598101,68.833801,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8608999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.8757,0,2.9352,0,0.0,3.6829,1.6313,0,0.0,1.039,2.0984001,0.0,0.0,0.0,0.0,5.2607002,0,5.7603998,0.0,0.0,0,0.0,0.0,2.9934001,0,0.0,0,0,17.598101,17.208401,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8608999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,212,519.02368,244,445.76923,62,28.432585,1.8426967,2.0006611,0.1875391,5951,7.2573171,36.454372,27,3.1244307,0.20252165,36003.605,182.52948,231.63663,87.666664,25231,38825.152,50.899464,14,26193,61661.539,290.29269,196,3866,215,59.801815,6.6202035,5.388813,1153,544,13.268292,1.9952409,23.955259,14.496207,11.487831,7.9236207,5.0236826,2.9962735,0.58427459,0.32945925,0.18528759,0.10564827,0.056445874,0.030889418,5315.6665,326.05045,5.3231883,648,0.98837781,10.0,5.1666665,2.5347223,2.3105555,2.1041667,1.1927438,0.82114512,0.85161567,0.61126542,0.45657992,0.22727273,0.087570623,0.040882617,0.037877958,0.030495169,0.016565885,0.011565425,0.012342256,0.0087323636,0.0071340613,0.47330502,30554,97.460014,182.52948,130.58807,0,0,22.277779,39,119,23,0,0,0,0,0,70,23,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4841.9644,4956.2954,4842.6914,6247.6753,6482.2236,1.745883,1.7084271,1.7456216,1.3607516,1.3098013,17,9,0.8888889,1.4246408,29.820339,20.401396,19.851904,15.147502,11.054352,7.6051774,29.570339,19.507059,18.441219,13.771723,10.632757,7.2303233,0.72122777,0.44334224,0.29743904,0.19127393,0.11946918,0.07531587,4.8865705,405.27478,34.374638,17.849058,15.367968,14.964753,0.59021485,0.33229911,0.16106556,0.091577187,98.472221,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,44,21,21,4,4,1.0,1.0,38,-17,0.51219511,-1.6190476,0.19047619,719.31244,27.554613,0,0,0,0,0,0,691.75787,59.605007,111.24863,137.97887,25.773682,10.007607,4.6843634,0.0,0.0,0.0,370.01431,18.41943,35.876671,13.558003,33.175568,0.0,85.799973,45.502552,206.85997,204.1411,27.744167,0.0,23.571255,0.0,24.663788,43
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,7.9208188,511.6265,2.8645,3,4,9,37,3,3,4,94.620003,89.001999,139.8804,63.689999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,1,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,5,0,0,8,2,0,0,1,7,0,2,0,0,1,0,1,1,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.3153,0,13.8567,0,0.0,30.2582,2.29,0,0.0,1.3191,15.1809,0.0,3.5088999,0.0,0.0,5.5293999,0,5.7631001,5.1536999,0.0,0,0.0,6.6423001,0.0,0,0.0,0,0,17.994101,16.4835,0.0,0.0,0.0,0.0,34.800098,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8288002,0,2.7713001,0,0.0,3.7823,1.145,0,0.0,1.3191,2.1687,0.0,1.7544,0.0,0.0,5.5293999,0,5.7631001,5.1536999,0.0,0,0.0,6.6423001,0.0,0,0.0,0,0,17.994101,16.4835,0.0,0.0,0.0,0.0,17.400101,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,198,499.0,231,472.0,59,25.542213,1.8196721,1.9943738,0.1978658,4333,6.5060062,33.193756,28,2.8069167,0.2014,21356.088,162.40836,201.20509,81.0,18363,30251.0,38.102264,14,18911,50455.0,234.21622,161,2709,149,50.466694,5.7783947,2.3533034,899,424,11.459459,1.5573411,21.944992,12.821465,11.316905,7.4074469,5.224905,3.4256296,0.59310788,0.32053661,0.19181195,0.10147187,0.057416536,0.032015231,3750.0229,253.93857,5.2746882,1044,0.96160984,11.5,4.8888888,3.1319444,2.2705555,1.9027778,1.1429932,1.0147393,0.74651992,0.48033178,0.3772023,0.28749999,0.082862526,0.053083804,0.038483992,0.031193078,0.01758451,0.016366761,0.012441998,0.0090628639,0.008025581,0.54857951,20158,89.805313,162.40836,109.36478,0,0,20.5,33,52,0,0,80,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3758.7585,3762.78,3756.6912,4516.0718,4737.4751,1.6721532,1.6705215,1.672738,1.4036006,1.3424311,14,7,1.0,1.4602127,26.794317,17.448147,17.407478,12.851895,10.374008,7.6354256,26.794317,17.448147,17.407478,12.851895,10.374008,7.2493429,0.72417074,0.43620366,0.29504201,0.17605336,0.1140001,0.07107199,4.4416614,366.10059,29.855125,12.592795,11.881129,10.161067,0.59821963,0.32694969,0.17106703,0.098156497,89.0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37,40,21,22,4,3,0.75,1.3333334,41,-19,0.56756759,-1.8095238,0.14285715,658.81659,23.105251,0,0,0,0,0,0,635.7113,70.323097,46.453693,108.99591,32.246216,10.58502,11.360349,4.988153,0.0,35.550434,338.31369,18.41943,32.578724,35.550434,11.530024,0.0,56.657166,34.459007,271.4938,123.95773,23.302103,18.016033,8.1883268,0.0,24.663788,37
O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C,BACE_36,1,Train,7.9208188,386.4696,1.5707999,4,0,4,29,1,1,4,87.360001,58.752998,112.4211,53.414001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,9,0,0,0,2,7,0,1,0,1,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.052999,0,0.0,0,0.0,32.590401,0.0,0,0.0,5.0093999,17.617599,0.0,0.94019997,0.0,10.1892,0.0,0,0.0,0.0,0.0,0,7.4797001,11.2603,0.0,0,0.0,0,0,0.0,0.0,8.3352003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2632999,0,0.0,0,0.0,3.6212001,0.0,0,0.0,2.5046999,2.5167999,0.0,0.94019997,0.0,10.1892,0.0,0,0.0,0.0,0.0,0,7.4797001,5.6301999,0.0,0,0.0,0,0,0.0,0.0,8.3352003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,158,381.0,192,420.0,52,20.977865,1.9016393,2.061378,0.21833299,2076,5.1133003,26.741201,24,2.6857839,0.20249541,768.75354,119.08115,143.34073,61.5,8985,14355.0,24.879906,11,9275,23298.0,143.17241,94,1426,113,20.01223,2.2399478,2.0539627,612,285,9.8275862,1.3626635,17.023392,9.4344749,7.2975473,5.2972522,3.8064842,2.21808,0.58701348,0.29482734,0.15526697,0.080261402,0.044782169,0.021961188,1588.9333,135.86009,3.2696791,1080,0.88448203,7.0,4.6666665,2.8263888,1.9755555,1.5075001,1.0801361,0.58078229,0.40995055,0.22156635,0.11968166,0.21875,0.099290781,0.054353632,0.038736384,0.029558824,0.022502834,0.013506565,0.012422744,0.0092319315,0.00854869,0.49835369,7797,70.514816,119.08115,86.814987,0,0,14.75,55,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1596.5476,1597.4268,1596.7195,1864.7548,1931.4167,2.0095966,2.0085444,2.0094011,1.7520095,1.6983147,13,7,0.85714287,1.5508627,20.595648,13.941526,12.812677,11.278618,9.3131351,6.4501076,20.595648,13.941526,12.812677,11.278618,9.3131351,6.1943645,0.71019471,0.4356727,0.27261016,0.17088816,0.1095663,0.064524636,3.8081846,274.56403,22.203125,9.2403803,7.0,7.074666,0.59010673,0.36596537,0.20203325,0.11207357,61.25,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,23,23,4,4,1.0,1.0,42,-19,0.79310346,-1.6521739,0.17391305,474.3537,5.2446146,0,0,0,0,0,0,469.10907,60.853355,56.493267,90.625015,27.786337,24.204493,18.328981,0.0,0.0,0.0,196.06224,9.7519655,0.0,41.443398,5.2446146,0.0,17.159994,71.630882,135.11073,129.32727,49.110954,0.0,0.0,7.0513902,8.5224733,36
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,7.9208188,552.6402,2.2669001,5,2,9,39,2,3,4,141.42,98.002998,146.07629,68.625,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,12,1,0,0,1,8,0,1,1,0,0,0,1,0,0,0,0,2,1,0,0,0,0,0,3,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.7022,0,2.4267001,0,0.0,40.369701,1.0541,0,0.0,0.81470001,13.1366,0.0,0.79360002,8.2020998,0.0,0.0,0,5.2687998,0.0,0.0,0,0.0,11.9222,2.8522,0,0.0,0,0,0.0,48.996201,0.0,8.3732004,0.0,0.0,16.3549,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8941,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,3.9256001,0,2.4267001,0,0.0,3.3641,1.0541,0,0.0,0.81470001,1.6421,0.0,0.79360002,8.2020998,0.0,0.0,0,5.2687998,0.0,0.0,0,0.0,5.9611001,2.8522,0,0.0,0,0,0.0,16.3321,0.0,8.3732004,0.0,0.0,16.3549,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.8941,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,208,573.02368,242,509.76923,62,26.640825,1.8,1.9800025,0.19374306,5311,7.1673412,35.130203,29,3.2380054,0.21352623,107067.23,171.71271,217.79297,84.666664,22463,37577.23,49.086128,15,23197,64443.383,272.35898,187,3329,216,57.896862,6.2503371,5.3448219,1175,555,14.230769,2.106509,22.479473,12.899536,10.618241,6.8253622,4.1566801,2.3681364,0.5763967,0.3071318,0.17126197,0.089807399,0.04670427,0.022770543,4428.0,285.02756,5.1813092,1080,0.92139542,11.5,5.7777777,2.6527777,2.7716665,2.0347223,1.1894784,0.98097366,0.82919973,0.51594132,0.40333027,0.27380952,0.093189962,0.04278674,0.046194445,0.033356104,0.018299669,0.016349562,0.014807139,0.009213238,0.0076100049,0.54800636,27690,93.98336,171.71271,124.35155,0,0,21.777779,54,115,29,0,57,0,0,0,36,14,0,46,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4042.7861,4150.2046,4042.0884,5370.0107,5572.1138,1.8315732,1.7878482,1.8316902,1.384555,1.3329148,19,10,0.89999998,1.3942734,28.621668,19.224693,19.729748,14.888597,10.652863,7.6785951,28.371668,18.330355,18.319065,14.087732,10.231268,7.0009918,0.72747868,0.43643704,0.29546878,0.1853649,0.11495806,0.070717089,4.6670485,385.25241,32.35701,13.821446,13.093004,11.467196,0.60341883,0.33542818,0.15916216,0.09073671,97.555557,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,42,23,23,4,4,1.0,1.0,42,-19,0.58974361,-1.6521739,0.17391305,641.39825,7.0614104,0,0,0,0,0,0,634.33685,59.474869,97.65374,144.25447,8.7615385,9.6063852,10.364537,0.0,0.0,17.775217,293.50751,15.822949,17.938335,24.554218,33.175568,23.060047,60.059982,58.498222,189.51018,148.94417,15.946196,-5.5363908,14.715326,7.7137904,36.995682,35
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,7.9586072,508.72021,2.1794,3,3,13,34,4,5,3,155.66,77.417,137.0377,60.269001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,5,4,0,0,1,4,0,0,1,0,0,0,2,0,0,0,0,1,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.174801,0,18.887501,0,0.0,18.7715,8.8670998,0,0.0,1.3874,8.7525997,0.0,0.0,9.0339003,0.0,0.0,0,12.4262,0.0,0.0,0,0.0,6.8713002,3.0141001,0,0.0,0,0,0.0,50.708099,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.8877001,0.0,-2.7316999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.2937002,0,3.1479001,0,0.0,3.7543001,2.2168,0,0.0,1.3874,2.1881001,0.0,0.0,9.0339003,0.0,0.0,0,6.2131,0.0,0.0,0,0.0,6.8713002,3.0141001,0,0.0,0,0,0.0,16.9027,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,2.8877001,0.0,-2.7316999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,174,383.46811,200,319.76923,47,22.769625,1.7816594,1.9536411,0.20956659,3603,6.4224601,31.277122,22,2.8775973,0.21617554,19878.117,138.37219,181.38417,72.166664,14952,20914.385,37.35294,12,15054,29017.77,211.94118,144,2310,154,43.607662,6.3903418,5.21311,829,400,11.764706,1.6297578,20.880426,12.606027,10.238789,6.7987328,4.0946774,3.0423539,0.6141302,0.35016742,0.20076056,0.11331221,0.060215846,0.035376206,3258.1667,161.75874,4.6694221,90,1.0505023,9.0,4.5555558,2.2569444,1.9283333,1.5419445,1.0343311,0.66581631,0.6785478,0.50625771,0.27670646,0.25,0.09490741,0.048020095,0.039353739,0.027534721,0.018146159,0.012329932,0.013304859,0.010547035,0.0069176611,0.51414394,16509,77.311478,138.37219,114.15212,0,0,18.472221,50,80,65,0,0,0,0,0,16,39,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2931.4004,3036.678,2931.8232,3842.9819,3962.9397,2.0267808,1.9621911,2.0264754,1.5477098,1.4957306,15,8,0.875,1.6466396,25.483658,17.473074,17.185745,12.715375,8.5403376,7.5194306,24.880104,16.078737,15.277171,10.94243,7.8433113,5.9954009,0.73176777,0.44663158,0.29955238,0.19197246,0.11534281,0.075891152,4.3344517,305.62646,29.554419,15.421075,15.125,13.404733,0.5880602,0.32892898,0.15941502,0.092957869,76.972221,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,36,14,14,3,3,1.0,1.0,25,-11,0.41176471,-1.5714285,0.21428572,650.86121,7.0614104,0,0,0,0,0,0,643.7998,81.809731,25.970152,154.23772,14.757373,5.0038033,0.0,0.0,0.0,14.052523,355.02991,7.0614104,24.717337,16.22077,49.730488,-0.61986178,25.06081,53.39267,310.47949,85.171516,34.959415,0.0,7.6914635,0.0,36.995682,32
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,8.0,684.95038,0.7317,8,6,21,47,7,7,1,212.67999,116.665,182.2298,73.684998,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,9,0,0,0,10,0,0,6,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44.257198,0,25.717899,0,0.0,0.0,16.1304,0,0.0,10.5644,0.0,0.0,0.0,0.0,0.0,4.8014998,0,25.5851,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,19.684299,115.0529,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.6259,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9175,0,2.8575001,0,0.0,0.0,1.613,0,0.0,1.7607,0.0,0.0,0.0,0.0,0.0,4.8014998,0,6.3962998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,19.684299,19.175501,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.6259,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,545.44446,246,469.0,68,27.975004,1.6300578,1.813417,0.18906665,8893,8.2266417,40.697124,19,3.411967,0.20218745,420323650.0,216.38461,277.97815,103.5,34338,52064.0,65.778183,16,32570,74241.336,378.42554,259,5613,328,85.943161,6.725287,2.5575566,1477,759,16.148935,2.5414214,30.019766,17.255579,14.156799,8.4873409,5.6981492,3.9385924,0.63871843,0.36713997,0.22471111,0.11626494,0.065495968,0.037156533,8695.5996,0.0,7.2956076,5,1.1014199,12.0,5.3333335,3.9722223,3.575,2.1044445,1.4693878,1.6919643,0.83449072,0.66938269,0.63851237,0.25531915,0.084656082,0.058415033,0.044687498,0.023914142,0.017085904,0.019226868,0.0095918477,0.009169626,0.0087467451,0.52206618,52217,109.27301,216.38461,144.23763,0,0,28.194445,78,257,41,0,0,0,0,0,186,64,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8139.7144,8224.0811,8141.1021,10408.002,10955.328,3.4456463,3.4158161,3.4450612,2.7073159,2.5725508,21,11,0.90909094,3.1697428,36.197758,22.615807,20.521189,14.031321,10.871595,8.9678736,35.844208,22.012253,20.094414,13.752481,10.638439,8.3917713,0.76264268,0.46834582,0.31895894,0.18839015,0.1222809,0.083086841,4.9567943,457.48544,45.521053,23.87417,19.624195,23.122923,0.5690223,0.30612731,0.1653363,0.099352039,116.66666,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,47,5,5,1,1,1.0,1.0,9,-4,0.10638298,-1.6,0.2,1018.0228,1.5232329,0,0,0,0,0,0,1016.4995,154.88794,22.580559,220.52643,0.0,0.0,0.0,0.0,0.0,0.0,620.02783,16.638498,97.993912,38.275341,17.368519,0.0,76.589432,25.401773,552.76996,73.826874,46.405483,7.9801702,32.128838,0.0,32.643959,31
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,8.0705814,459.66449,2.9308,3,3,9,32,3,3,3,103.41,67.667,128.53439,58.091,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,4,0,0,6,3,0,0,1,4,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29.8151,0,12.1563,0,0.0,24.285,5.3199,0,0.0,1.5387,12.0226,0.0,3.6601,0.0,0.0,5.5345998,0,5.9931998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.821699,16.433701,9.7903996,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,3.4391,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.9692001,0,3.0390999,0,0.0,4.0475001,1.7733001,0,0.0,1.5387,3.0057001,0.0,1.8301001,0.0,0.0,5.5345998,0,5.9931998,0.0,0.0,0,0.0,0.0,0.0,0,0.0,0,0,17.821699,16.433701,9.7903996,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,3.4391,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,168,337.44446,190,330.33334,45,21.265547,1.7614679,1.9436125,0.21685115,3124,6.2983871,29.836584,23,2.8866982,0.22860627,22971.514,127.91745,168.16145,68.0,12992,18230.334,33.140625,12,13073,25342.666,195.25,139,1800,130,29.291988,5.0113206,1.985005,790,380,11.875,1.5859375,20.273888,11.558077,10.900812,5.7741561,4.2927513,2.789515,0.63355899,0.33994344,0.21801625,0.10310993,0.05880481,0.032436222,2716.2012,143.02939,5.3353877,174,1.0198303,10.5,3.1111112,2.9444444,2.1416667,1.5461111,0.837551,0.89416808,0.39910871,0.41312498,0.30293643,0.30882353,0.062222224,0.065432101,0.044618055,0.032210648,0.018612245,0.019438436,0.0097343586,0.012150735,0.0079720113,0.57324231,14419,73.390976,127.91745,96.35997,0,0,16.944445,4,26,12,0,0,0,0,0,22,19,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2715.4465,2751.071,2715.79,3317.4595,3444.0078,1.824878,1.8000184,1.8246409,1.4901838,1.4352354,15,8,0.875,1.5885935,23.871851,15.324683,16.211407,10.612782,9.3296719,7.1871734,23.518297,14.916435,15.542691,9.9156952,8.4367666,5.9970441,0.73494679,0.43871868,0.31085381,0.17706598,0.11557214,0.074037582,4.1310983,284.42145,27.093573,11.490197,13.255585,9.7284527,0.59631699,0.29413337,0.16186947,0.098627806,67.666664,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,34,15,16,3,2,0.66666669,1.5,30,-14,0.46875,-1.8666667,0.13333334,634.66779,1.7809315,0,0,0,0,0,0,632.88684,91.254509,55.979671,68.80648,9.7519655,5.29251,0.0,1.4449441,0.0,3.8638773,398.2738,28.171394,24.717337,0.0,0.0,15.935058,73.817162,32.902988,290.45605,95.216072,32.619434,7.9801702,8.1883268,0.0,24.663788,30
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,8.0969095,473.0307,1.6334,2,2,8,32,3,3,4,120.11,70.862,126.9552,55.389,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,4,0,1,5,3,0,0,3,4,0,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.0366,0,11.6751,0,3.9849999,17.836901,4.5367999,0,0.0,5.4415002,9.6576996,0.0,1.9987,0.0,0.0,0.0,0,6.2034998,4.6929998,0.0,0,0.0,5.8534999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,15.7977,21.3039,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.4037001,0.0,0.0,0.0,0,0,8.1040001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.0121999,0,2.9188001,0,3.9849999,3.5674,1.5123,0,0.0,1.8138,2.4144001,0.0,1.9987,0.0,0.0,0.0,0,6.2034998,4.6929998,0.0,0,0.0,5.8534999,0.0,0,0.0,0,0,0.0,0.0,0.0,0.0,15.7977,21.3039,0.0,0,0,0,0,0,0,0,0,0,0,0,0,3.4037001,0.0,0.0,0.0,0,0,8.1040001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,172,374.04938,203,384.11111,50,22.769625,1.8731707,2.037148,0.20956659,2832,5.7096772,29.264101,25,2.6717658,0.20419715,1879.6489,133.71092,165.09378,68.333336,12167,17775.0,26.0625,12,12599,26397.814,177.0,122,1760,120,32.771416,5.2654934,2.766773,712,332,10.375,1.4140625,18.574503,11.031492,9.2436638,6.1479363,4.3949237,3.1152339,0.58045322,0.31518549,0.18124831,0.093150549,0.052950889,0.028580127,2386.5144,185.75703,4.5359101,875,0.94555646,8.0,4.0,2.5972223,2.258889,1.6183333,1.1339229,0.67102468,0.57017666,0.32657406,0.22823793,0.22857143,0.078431375,0.051944446,0.042620543,0.029424243,0.020248624,0.013157346,0.012958561,0.0081643518,0.0076079308,0.48552093,11674,76.887886,133.71092,102.28045,0,0,16.361111,35,48,22,0,0,38,0,0,2,12,0,0,18,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2434.3867,2471.2996,2434.2185,2911.5293,3011.1948,1.7101123,1.6872518,1.7101341,1.4281281,1.3794179,13,7,0.85714287,1.4781637,23.733658,16.012789,15.607664,12.303736,9.8453169,8.6362343,22.880104,15.269989,14.648552,11.352715,8.9581289,6.8337641,0.71500325,0.43628541,0.2872265,0.17201084,0.10792926,0.069027916,4.0881062,304.8205,26.031229,11.34404,11.055537,9.2281027,0.58835566,0.33320466,0.1877441,0.1161953,71.361115,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,35,20,22,4,2,0.5,2.0,42,-20,0.625,-2.0,0.1,553.42596,30.381344,0,0,0,0,0,0,523.04462,81.960594,27.267641,104.25113,24.498634,7.361351,1.9169697,0.0,0.0,0.0,306.16962,43.075066,7.8613849,12.023616,11.530024,17.065081,41.662163,38.247776,263.44748,84.3097,10.035862,4.7845087,0.0,7.0513902,12.331894,27
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,8.3010302,657.79077,3.5020001,4,3,13,46,3,4,4,132.00999,118.419,171.6935,78.388,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,11,3,0,0,2,7,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.9384,0,20.3606,0,0.0,35.816601,2.9312999,0,0.0,2.5488999,10.4542,0.0,0.0,0.0,0.0,4.9018002,0,5.8968,0.0,0.0,0,0.0,0.0,7.8933001,0,0.0,0,0,18.3876,72.5718,0.0,0.0,0.0,0.0,35.8381,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.0221,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6461,0,2.5451,0,0.0,3.2560999,0.97710001,0,0.0,1.2745,1.4935,0.0,0.0,0.0,0.0,4.9018002,0,5.8968,0.0,0.0,0,0.0,0.0,3.9467001,0,0.0,0,0,18.3876,18.143,0.0,0.0,0.0,0.0,17.919001,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-3.0221,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,236,647.02368,275,519.23077,76,31.322958,1.809836,1.975722,0.17867699,8033,7.7613525,39.76643,29,3.2246792,0.19346967,320039.88,218.01958,268.44229,100.66666,33453,54689.152,58.706993,16,34181,90629.844,349.26086,231,5440,260,88.5327,6.7170362,5.7082314,1404,672,14.608696,2.0170133,26.754778,16.186033,12.505953,8.7373686,6.4597225,3.7687945,0.58162558,0.33032721,0.1812457,0.099288277,0.058195699,0.032772128,7045.0,386.60492,5.7631531,1296,0.99098164,11.5,5.7777777,4.5625,2.7555556,2.0069444,1.4024489,1.0590278,0.92113882,0.62374997,0.62411994,0.23469388,0.083735913,0.060032893,0.035327636,0.025086805,0.017530613,0.013074417,0.011372085,0.0079967948,0.0084340535,0.48885104,44113,113.15655,218.01958,145.86247,0,0,26.277779,39,123,23,0,70,0,0,0,78,27,0,98,0,0,0,0,0,20,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6540.0015,6857.7817,6537.6074,8553.2744,8762.4961,1.7945085,1.7152004,1.7949364,1.385313,1.3533078,19,10,0.89999998,1.4729506,33.682148,22.708965,21.479187,17.452414,14.382524,9.7081699,33.432148,21.920292,20.160255,16.124783,13.277192,8.7088766,0.72678578,0.44735289,0.29217762,0.18323617,0.11961435,0.075729363,5.0637927,483.83066,39.172676,18.569902,14.646966,15.813755,0.58079708,0.33948353,0.18363735,0.099838927,117.97222,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,49,24,24,4,4,1.0,1.0,44,-20,0.52173913,-1.6666666,0.16666667,809.25696,1.7809315,0,0,0,0,0,0,807.47601,87.095695,110.94519,127.94301,0.0,10.007607,12.522928,0.0,0.0,35.550434,425.19211,18.41943,35.876671,43.034393,33.433266,0.0,46.35144,88.436226,245.36667,227.19496,22.982132,-0.073279694,23.571255,0.0,24.663788,20
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,8.3010302,607.71051,3.6745999,4,3,13,44,3,3,4,106.56,110.669,162.8506,74.636002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,11,3,0,0,3,7,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.8931,0,17.771,0,0.0,37.241299,2.0258,0,0.0,3.8253,11.2255,0.0,0.0,0.0,0.0,4.4819002,0,5.7346001,0.0,0.0,0,0.0,0.0,8.0265999,0,0.0,0,0,17.7568,54.741501,0.0,0.0,0.0,0.0,35.389099,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.631,0,2.5387001,0,0.0,3.3856001,0.6753,0,0.0,1.2751,1.6036,0.0,0.0,0.0,0.0,4.4819002,0,5.7346001,0.0,0.0,0,0.0,0.0,4.0132999,0,0.0,0,0,17.7568,18.2472,0.0,0.0,0.0,0.0,17.694599,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,224,623.0,260,570.0,69,30.342129,1.8333334,1.9929059,0.18154195,7246,7.6596193,38.534847,27,3.2165442,0.20010434,180863.69,202.69482,254.12271,97.0,30296,49958.0,57.851238,15,31052,83388.0,329.36365,218,4900,256,74.513481,6.6330452,2.7138302,1339,639,14.522727,2.0464876,25.432316,15.100613,11.398127,7.7282057,5.4802227,3.3553994,0.57800716,0.32128963,0.17535579,0.093110912,0.053206045,0.029693799,6350.9668,363.84918,5.6182499,1080,0.96386892,10.0,4.6666665,4.0069447,2.7427778,1.7227777,1.3347845,1.0842545,0.79089504,0.5475077,0.4828099,0.21276596,0.071794875,0.058071658,0.038630672,0.022970371,0.017562956,0.013900699,0.010406514,0.0077113761,0.0075439047,0.45381507,39457,106.44428,202.69482,132.57539,0,0,25.0,38,90,0,0,70,0,0,0,42,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6214.7681,6222.0986,6212.6963,7722.2158,8148.9185,1.6721015,1.6702451,1.6724583,1.3557814,1.2878473,19,10,0.89999998,1.4405098,31.802389,21.086958,18.980484,15.282756,12.503256,8.5725327,31.802389,21.086958,18.980484,15.282756,12.503256,8.269784,0.7227816,0.44865867,0.29200745,0.1841296,0.12139083,0.076572068,5.0155745,450.1713,36.713715,17.868479,15.114093,14.909505,0.57567638,0.33526275,0.18558067,0.10142233,110.66666,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,23,23,4,4,1.0,1.0,42,-19,0.52272725,-1.6521739,0.17391305,777.06976,1.7809315,0,0,0,0,0,0,775.28888,83.143379,111.01847,120.06608,0.0,12.653861,11.360349,0.0,0.0,35.550434,403.27722,18.41943,53.815006,43.034393,0.7049579,0.0,63.511436,73.922485,273.45789,129.94617,63.722828,0.31997105,23.571255,7.9801702,24.663788,19
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+]C[C@H](OCc2ccccc2)C1,BACE_17,1,Train,8.3010302,608.7384,4.2800999,4,3,14,44,4,4,4,95.480003,106.335,165.84489,75.670998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,11,4,0,0,2,7,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0524,0,21.7342,0,0.0,38.436298,5.6350999,0,0.0,2.7211001,12.0733,0.0,0.0,0.0,0.0,5.0671,0,6.0078001,0.0,0.0,0,0.0,0.0,4.3049998,0,0.0,0,0,18.329901,36.953098,9.9235001,0.0,0.0,0.0,35.762901,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6841002,0,2.7168,0,0.0,3.4942,1.4088,0,0.0,1.3606,1.7248,0.0,0.0,0.0,0.0,5.0671,0,6.0078001,0.0,0.0,0,0.0,0.0,4.3049998,0,0.0,0,0,18.329901,18.476601,9.9235001,0.0,0.0,0.0,17.8815,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,222,595.0,255,542.0,66,30.62981,1.8591549,2.0059786,0.1806874,7515,7.9439745,38.814991,26,3.3504775,0.20847718,99954.82,199.32413,255.66859,96.5,31481,50567.0,62.026859,14,32368,82568.0,341.59091,226,5086,282,67.3564,6.640367,2.3963683,1396,666,15.136364,2.2975206,25.76956,15.500874,11.721855,7.9714284,5.5058932,3.5804608,0.58567178,0.32980582,0.18315399,0.099642858,0.056182582,0.033152416,6602.7666,378.2749,5.8858824,1080,0.98941743,10.0,4.2222223,3.4097223,2.5477777,1.6461111,1.111111,0.99053997,0.80273682,0.4575077,0.46230179,0.21276596,0.065972224,0.051662456,0.03746732,0.023184663,0.015015014,0.013207199,0.010996395,0.0068284734,0.007578718,0.4370997,42653,104.79169,199.32413,132.76627,0,0,24.75,20,68,0,0,52,0,0,0,45,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6452.6069,6459.2993,6450.7041,8271.6123,8736.5352,1.6119336,1.6103551,1.6122317,1.2709882,1.2063395,20,10,1.0,1.389567,31.639254,21.159437,18.900888,14.990142,12.045546,8.5083723,31.639254,21.159437,18.900888,14.990142,12.045546,8.1222897,0.71907395,0.4502008,0.29532638,0.18737677,0.12291373,0.078857183,5.1189785,441.26126,36.713715,18.432276,16.521894,15.379938,0.57196969,0.32786554,0.18032683,0.099804461,106.33334,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,23,23,4,4,1.0,1.0,42,-19,0.52272725,-1.6521739,0.17391305,797.4021,1.7809315,0,0,0,0,0,0,795.62115,86.517632,111.01847,104.15181,0.0,12.653861,11.360349,0.0,0.0,35.550434,436.14954,28.423664,35.876671,43.034393,0.0,0.0,63.511436,73.922485,271.73093,202.24306,30.424416,0.0,23.571255,0.0,24.663788,17
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+]CCN(Cc2ccccc2)C1=O,BACE_12,1,Train,8.5228786,621.73712,3.6923001,4,3,13,45,3,3,4,106.56,112.169,168.04111,76.471001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,11,3,0,0,3,7,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,3,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.9518,0,20.937901,0,0.0,37.788601,2.2392001,0,0.0,4.0337,11.491,0.0,0.0,0.0,0.0,4.6862998,0,5.8330998,0.0,0.0,0,0.0,0.0,8.2655001,0,0.0,0,0,18.126699,55.662201,0.0,0.0,0.0,0.0,35.7188,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6506,0,2.6171999,0,0.0,3.4353001,0.7464,0,0.0,1.3446,1.6416,0.0,0.0,0.0,0.0,4.6862998,0,5.8330998,0.0,0.0,0,0.0,0.0,4.1327,0,0.0,0,0,18.126699,18.5541,0.0,0.0,0.0,0.0,17.8594,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,228,627.0,264,574.0,72,31.035275,1.8367347,1.9930632,0.1795032,7604,7.6808081,39.137543,27,3.2021739,0.19578509,181980.69,210.2218,261.07846,99.0,31748,51890.0,58.174816,15,32516,85822.0,337.95557,223,5173,259,75.660065,6.7009463,2.7204969,1369,654,14.533334,2.0118518,26.139423,15.600613,11.727835,7.9680929,5.894897,3.4043815,0.58087605,0.32501277,0.17769445,0.094858252,0.05458238,0.030670105,6671.6665,373.99661,5.6382585,1296,0.97503829,10.0,4.6666665,4.0,2.9111111,1.701389,1.3836734,1.0868056,0.8185941,0.55812502,0.51239669,0.20833333,0.070707068,0.055555556,0.039339337,0.021812677,0.017295917,0.013253726,0.0101061,0.0074416664,0.0074260389,0.44384539,41371,109.55843,210.2218,135.57539,0,0,25.5,39,90,0,0,70,0,0,0,42,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6533.8335,6541.5552,6531.7466,8125.8208,8576.124,1.6944194,1.6925325,1.6947623,1.3725585,1.3035445,19,10,0.89999998,1.4626185,32.509495,21.586958,19.334038,15.524338,13.097372,8.6100397,32.509495,21.586958,19.334038,15.524338,13.097372,8.6100397,0.72243327,0.44972828,0.29293996,0.18481354,0.12127196,0.07756792,5.0532756,465.96933,37.696796,18.591265,14.897297,15.574025,0.5739947,0.33452576,0.18597762,0.10126798,112.16666,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,48,24,24,4,4,1.0,1.0,44,-20,0.53333336,-1.6666666,0.16666667,803.43402,1.7809315,0,0,0,0,0,0,801.65308,87.592743,111.01847,120.06608,0.0,12.653861,11.360349,0.0,0.0,35.550434,425.19211,18.41943,53.815006,43.739349,0.0,0.0,63.511436,73.922485,295.37277,164.7838,33.334564,0.31997105,23.571255,7.9801702,24.663788,12
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+]C[C@H](Oc2ccccc2)C1,BACE_11,1,Train,8.5228786,594.71179,4.4597001,4,3,13,43,4,4,4,95.480003,104.835,160.741,73.835999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,11,4,0,0,2,7,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0109,0,19.1553,0,0.0,37.572498,5.3298998,0,0.0,2.6775,11.4639,0.0,0.0,0.0,0.0,4.9770002,0,5.9556999,0.0,0.0,0,0.0,0.0,4.2887998,0,0.0,0,0,18.180099,36.7883,9.4007998,0.0,0.0,0.0,35.5835,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.6703,0,2.7365,0,0.0,3.4157,1.3325,0,0.0,1.3388,1.6377,0.0,0.0,0.0,0.0,4.9770002,0,5.9556999,0.0,0.0,0,0.0,0.0,4.2887998,0,0.0,0,0,18.180099,18.3941,9.4007998,0.0,0.0,0.0,17.7918,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,218,591.0,251,546.0,65,29.936663,1.8561151,2.0061178,0.18276723,6931,7.6755261,37.964508,26,3.227536,0.20549276,74194.063,194.42979,247.41191,94.5,29058,47167.0,57.171444,14,29861,77718.0,322.3721,214,4660,253,67.134933,6.6221719,2.399193,1312,625,14.534883,2.0822065,25.062452,15.062769,11.356155,7.6888561,5.3692365,3.4650843,0.58284771,0.3274515,0.18025644,0.097327292,0.054788128,0.032084115,6063.0669,355.16687,5.6402907,1080,0.98235452,10.0,4.0,3.6597223,2.4227777,1.6116667,1.1902947,0.99397677,0.72060031,0.49313271,0.4539353,0.2173913,0.063492067,0.056303419,0.035629086,0.022699531,0.016531872,0.01361612,0.010008337,0.0074717076,0.0074415621,0.44314343,37898,102.8015,194.42979,129.67451,0,0,24.25,20,68,0,0,52,0,0,0,45,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5913.3096,5919.7168,5911.4009,7608.8545,8046.0273,1.6439309,1.6422607,1.6442634,1.2928107,1.2259697,19,10,0.89999998,1.4088498,30.932146,20.659437,18.55924,14.673645,11.94446,8.4125528,30.932146,20.659437,18.55924,14.673645,11.94446,8.0264702,0.71935225,0.4491182,0.29459113,0.18574235,0.12188224,0.077926897,5.0111027,431.42969,35.731346,17.702934,15.824844,14.710459,0.57286823,0.32851774,0.1827614,0.10113288,104.83334,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,46,23,23,4,4,1.0,1.0,42,-19,0.53488374,-1.6521739,0.17391305,771.10162,1.7809315,0,0,0,0,0,0,769.32068,79.965393,111.01847,94.147575,9.7519655,10.007607,16.425537,0.0,0.0,35.550434,414.23465,28.171394,35.876671,43.034393,0.0,0.0,46.35144,88.436226,271.73093,178.84113,30.424416,0.0,23.571255,0.0,24.663788,11
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,8.6020603,562.80573,4.3980999,3,3,12,41,4,4,4,86.25,85.25,164.3423,72.528,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,11,0,0,9,5,0,0,2,3,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21.252399,0,35.657001,0,0.0,38.425098,10.6275,0,0.0,4.5622001,9.7923002,0.0,1.9475,0.0,0.0,5.4877,0,7.0072999,0.0,0.0,0,0.0,0.0,4.9822998,0,0.0,0,0,18.763201,38.851101,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,5.3130999,0,3.2414999,0,0.0,4.2694998,2.1255,0,0.0,2.2811,3.2641001,0.0,1.9475,0.0,0.0,5.4877,0,7.0072999,0.0,0.0,0,0.0,0.0,4.9822998,0,0.0,0,0,18.763201,19.4256,0.0,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,210,417.0,243,418.0,65,28.720268,1.8707224,2.0147483,0.18659747,6370,7.7682929,36.85368,26,3.270772,0.2200907,9273.2148,179.7639,234.47314,86.5,26995,37313.0,52.785248,13,28056,53242.0,310.73172,212,4048,225,40.625687,6.6998897,2.0053358,1277,603,14.707317,2.2510409,25.649353,15.88132,13.21699,9.559617,6.8214011,4.033514,0.62559396,0.36093909,0.21667196,0.12415087,0.073348396,0.043842547,5652.3335,346.70078,6.5341187,1296,1.0828173,9.0,5.3333335,3.3125,2.2533333,1.5833334,0.9167347,0.63020831,0.53892666,0.46625,0.33476174,0.20454545,0.087431692,0.050961539,0.036344085,0.025537634,0.015278911,0.010865661,0.0094548538,0.0081798248,0.0058730133,0.44859967,35756,96.971626,179.7639,121.03085,0,0,21.25,20,51,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5742.5713,5747.6934,5743.3735,6960.8926,7290.3613,1.4610783,1.4597555,1.4608725,1.2050918,1.1506546,19,10,0.89999998,1.323535,29.407202,19.645905,17.97093,14.516961,11.390784,7.2011518,29.407202,19.645905,17.97093,14.516961,11.390784,7.2011518,0.71724886,0.44649783,0.2946054,0.18853197,0.12248155,0.078273393,4.9386497,398.61331,33.884296,16.350443,13.671006,13.512763,0.58307201,0.33857423,0.17236687,0.092468873,85.25,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,44,24,24,4,4,1.0,1.0,44,-20,0.58536583,-1.6666666,0.16666667,816.87701,1.7809315,0,0,0,0,0,0,815.09613,101.40652,88.607124,94.724991,0.0,7.938765,0.0,0.0,0.0,0.0,524.19965,18.41943,42.655674,0.7049579,0.0,0.0,93.70079,57.796051,379.4866,151.64662,23.654478,0.0,24.148668,0.0,24.663788,10
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,8.6020603,556.71503,4.7010002,4,3,5,41,3,3,6,97.169998,87.084999,148.33389,72.183998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,11,0,0,10,3,0,0,2,6,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8663998,0,33.204399,0,0.0,40.714001,5.1139998,0,0.0,2.503,17.357401,0.0,1.5774,0.0,0.0,5.5840998,0,6.1918001,0.0,0.0,0,0.0,0.0,0.0,0,3.6038001,0,0,18.574699,34.3941,9.9033003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.8663998,0,3.0186,0,0.0,4.0714002,1.7047,0,0.0,1.2515,2.8929,0.0,1.5774,0.0,0.0,5.5840998,0,6.1918001,0.0,0.0,0,0.0,0.0,0.0,0,3.6038001,0,0,18.574699,17.1971,9.9033003,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,224,489.0,266,508.0,70,31.205173,2.0246913,2.1406336,0.17901388,5704,6.9560976,36.09338,33,2.9619443,0.19493513,332.2514,190.32112,230.18575,87.5,25424,37163.0,37.713264,14,27710,58618.0,278.2439,194,3454,191,44.904354,6.4058328,2.0977681,1166,525,12.804878,1.7013682,23.980251,15.336926,12.224273,8.7849369,6.7839394,4.6723099,0.58488417,0.33341143,0.18521625,0.1033522,0.059508238,0.035130151,4234.728,423.25238,5.3423038,63840,1.0002342,9.5,4.4444447,3.0625,2.8666666,1.5416666,1.2171428,0.9392361,0.58730161,0.42374998,0.32639524,0.20652173,0.069444448,0.043749999,0.041545894,0.020833334,0.016015038,0.012866248,0.0090354094,0.0077045453,0.0060443566,0.42771664,28403,103.23085,190.32112,123.38963,0,0,20.75,16,67,0,0,0,0,0,0,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4927.8569,4932.1318,4928.5854,6046.0718,6338.3906,1.3066533,1.305486,1.3064586,1.0666429,1.0179516,16,8,1.0,1.1348734,28.398766,19.909748,18.290154,15.258466,12.806149,9.730279,28.398766,19.909748,18.290154,15.258466,12.34276,9.730279,0.69265282,0.43282062,0.27712354,0.17951137,0.11220691,0.073159993,4.890214,437.67526,31.00189,14.853516,11.787755,11.231392,0.58725321,0.34684971,0.18389681,0.10753377,87.083336,0,1,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,41,46,33,37,6,2,0.33333334,3.0,72,-35,0.80487806,-2.121212,0.060606062,708.03729,1.7809315,0,0,0,0,0,0,706.25641,72.883438,95.887131,97.218269,20.673861,12.641653,5.0651884,0.0,0.0,0.0,403.66779,27.87048,35.876671,6.7790017,0.0,0.0,53.205711,68.418541,299.00003,140.68362,28.755558,0.0,15.87979,6.9041042,24.663788,9
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,8.6126099,477.552,3.7096,2,0,4,36,1,1,5,74.879997,80.086998,131.22,65.753998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,12,0,0,2,2,9,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.2602,0,2.3480999,0,0.0,42.761002,0.0,0,8.7489996,3.3659999,18.359699,0.0,0.7723,0.0,10.2159,0.0,0,0.0,0.0,0.0,0,0.0,6.0197001,0.0,0,3.5671999,0,0,0.0,16.304199,0.0,0.0,0.0,0.0,18.4209,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.0867,0,2.3480999,0,0.0,3.5634,0.0,0,4.3744998,1.683,2.04,0.0,0.7723,0.0,10.2159,0.0,0,0.0,0.0,0.0,0,0.0,6.0197001,0.0,0,3.5671999,0,0,0.0,16.304199,0.0,0.0,0.0,0.0,18.4209,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,198,499.0,244,533.0,69,26.353144,1.92,2.0793009,0.19479768,3626,5.7555556,31.822317,30,2.8384762,0.18278795,2128.7334,165.64568,190.19382,76.5,15653,25782.0,35.024693,14,16305,43824.0,201.44444,130,2572,192,36.954987,7.0488901,2.2488396,861,398,11.055555,1.5061729,20.393301,11.78943,8.8721266,6.6844568,4.9070029,3.1276553,0.56648058,0.29473573,0.15037502,0.077726245,0.041584771,0.021570036,2774.3218,253.89201,3.5599267,6264,0.88420725,8.0,5.3333335,4.0763888,2.6427777,1.8963889,1.4229932,0.96882087,0.6540848,0.3756327,0.23895724,0.2,0.09039548,0.059078101,0.036705248,0.026338734,0.019493056,0.014460013,0.011680085,0.0087356446,0.0074674138,0.46688637,15074,92.767738,165.64568,107.48835,0,0,18.25,37,27,0,0,25,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2784.5059,2786.3152,2783.4751,3111.8438,3208.7964,1.8649064,1.863848,1.8653928,1.6902089,1.646578,14,7,1.0,1.4408373,25.449018,17.383415,15.763863,14.150185,12.227507,8.9325438,25.449018,17.383415,15.763863,14.150185,12.227507,8.7325602,0.70691717,0.43458536,0.26718411,0.16453703,0.10362294,0.062375426,4.2531629,385.45325,27.505886,11.586538,7.9842753,8.8527222,0.58573234,0.3675392,0.21204139,0.12142918,82.583336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,40,27,29,5,3,0.60000002,1.6666666,55,-26,0.75,-1.925926,0.11111111,551.17621,33.620392,0,0,0,0,0,0,517.55579,54.02721,78.017616,99.121582,32.765686,18.02166,5.6801744,0.0,28.375778,17.775217,217.39127,-0.30091545,27.380104,35.872875,0.0,14.038015,42.899986,65.744499,171.12137,146.1299,28.109447,0.0,-6.1064663,13.955495,12.331894,8
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,8.6989698,645.78009,3.1973,5,4,18,45,3,4,3,150.45,117.752,167.17931,76.557999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,9,0,0,11,3,0,0,2,6,0,0,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,1,4,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.4452,0,22.1091,0,0.0,36.474602,2.0050001,0,0.0,1.7029999,9.9013996,0.0,0.0,0.0,0.0,4.9933,0,11.1528,0.0,0.0,0,0.0,5.7480001,0.0,0,0.0,0,0,17.9865,72.992599,0.0,0.0,0.0,0.0,35.698002,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6970999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7226,0,2.4566,0,0.0,3.3159001,0.66829997,0,0.0,0.85149997,1.6502,0.0,0.0,0.0,0.0,4.9933,0,5.5763998,0.0,0.0,0,0.0,5.7480001,0.0,0,0.0,0,0,17.9865,18.248199,0.0,0.0,0.0,0.0,17.849001,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,-2.6970999,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,220,625.02368,246,494.46155,64,30.106562,1.80602,1.9523518,0.18225078,7848,7.9272728,39.389729,23,3.1955771,0.20032369,112241.89,203.27359,262.44897,98.666664,32201,53233.152,61.084446,13,32477,87812.0,348.79999,230,5346,277,86.635063,6.6648984,5.5643153,1352,658,14.622222,1.9753087,26.014671,15.901069,11.97124,8.0241852,5.5101876,3.3019798,0.57810378,0.33832061,0.19001968,0.10992035,0.061912224,0.037100896,7349.6665,277.60196,5.6659875,216,1.0149618,11.0,4.2222223,3.375,2.5466666,1.701389,1.3061224,1.0,0.91735953,0.549375,0.5208652,0.23404256,0.067019403,0.052734375,0.039179485,0.02465781,0.017650302,0.012658228,0.011187311,0.0067824074,0.0066777589,0.46591187,43255,104.97761,203.27359,143.75334,0,0,26.277779,36,112,22,0,72,0,0,0,58,18,0,96,0,0,0,0,0,20,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6549.1367,6850.1382,6546.8896,8534.8574,8827.8662,2.0191419,1.9338932,2.0195899,1.5521772,1.5010073,19,10,0.89999998,1.6972704,33.071415,22.343088,20.713106,15.171983,12.369921,8.2019167,32.821415,21.489534,19.403936,14.337819,11.519968,7.3937016,0.72936481,0.45722413,0.30799899,0.19640848,0.12943783,0.0830753,5.1369295,439.99893,39.817539,20.79217,19.232988,18.397623,0.57026458,0.31298622,0.16201976,0.088391386,117.30556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,47,18,18,3,3,1.0,1.0,33,-15,0.40000001,-1.6666666,0.16666667,811.08026,1.7809315,0,0,0,0,0,0,809.29938,78.139679,91.945724,169.23366,21.84379,10.296313,11.360349,0.0,0.0,35.550434,392.71033,18.41943,52.097443,76.124863,0.0,0.0,63.830162,52.390511,263.78134,190.54213,45.370659,0.0,23.859961,0.0,24.663788,7
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C,BACE_1,1,Train,9.1549015,431.56979,4.4014001,3,2,5,32,2,2,4,77.239998,67.251999,129.9039,58.397999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,8,2,0,0,1,5,2,1,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.8929,0,11.1851,0,0.0,30.503099,3.6973,0,0.0,1.8755,12.3511,4.4671001,1.5151,0.0,10.1168,0.0,0,6.3182001,0.0,0.0,0,0.0,6.6792998,0.0,0,0.0,0,0,0.0,18.007,9.4525995,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,4.7231998,0,2.7962999,0,0.0,3.8129001,1.8486,0,0.0,1.8755,2.4702001,2.2335999,1.5151,0.0,10.1168,0.0,0,6.3182001,0.0,0.0,0,0.0,6.6792998,0.0,0,0.0,0,0,0.0,18.007,9.4525995,0.0,0.0,0.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0.0,0.0,0.0,0,0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0,0,0,0,0,172,376.0,201,401.0,52,22.769625,1.8731707,2.037148,0.20956659,3233,6.5181451,30.092714,25,3.0900183,0.24071854,2098.6797,128.80836,169.27316,67.5,13991,20553.0,34.261719,12,14673,31278.0,202.0625,145,1826,126,27.327909,5.8649764,1.6103166,863,401,12.53125,2.09375,19.442989,11.412099,9.6667728,6.4004006,4.5840564,2.6025376,0.60759342,0.32605997,0.18954457,0.10000626,0.055903129,0.030618088,2567.1096,199.81387,5.5509839,1260,0.97817987,8.5,4.2222223,2.5,2.2933333,1.1527778,0.89142853,0.52604169,0.41924918,0.358125,0.22314049,0.24285714,0.082788669,0.048076924,0.049855072,0.026199495,0.021224489,0.013843202,0.011978548,0.010533088,0.0071980804,0.50735664,15872,74.889656,128.80836,93.826958,0,0,16.25,14,38,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2667.2083,2668.6462,2667.4497,3036.9634,3134.2009,1.5701214,1.5692827,1.5699841,1.3874013,1.3463563,16,8,1.0,1.2874241,22.880104,15.215147,14.780219,11.706753,9.5398502,6.3882761,22.880104,15.215147,14.780219,11.706753,9.5398502,6.3882761,0.71500325,0.43471849,0.28980821,0.18291801,0.11633963,0.07515619,4.2477522,291.77194,25.103674,10.726644,9.6523666,8.4149427,0.59765625,0.3385354,0.17316103,0.096178666,67.25,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,35,22,23,4,3,0.75,1.3333334,43,-20,0.6875,-1.8181819,0.13636364,568.26678,0.0,0,0,0,0,0,0,568.26678,66.530151,76.617577,75.472099,0.0,11.161491,0.0,4.2982249,0.0,7.0262613,327.16098,10.004236,37.570381,9.4417677,0.0,0.0,53.205711,78.640335,226.85541,107.43491,37.133846,0.0,7.9801702,0.0,0.0,1