diff --git "a/bace/valid.csv" "b/bace/valid.csv"
new file mode 100644--- /dev/null
+++ "b/bace/valid.csv"
@@ -0,0 +1,152 @@
+smiles,CID,Class,,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
+Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1,BACE_2,1,,8.8538723,657.81073,2.6412001,5,4,16,47,6,6,4,124.58,115.417,173.6176,76.254997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,10,0,0,8,6,0,0,3,4,0,1,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.028799,0,27.9114,0,0,28.475,9.7496004,0,0,4.9438,6.0380001,0,0.75019997,0,0,5.2501001,0,12.7458,0,0,0,0,0,4.3393998,0,0,0,0,19.0576,58.460999,10.2278,0,0,0,36.895401,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7571998,0,2.7911,0,0,3.5594001,1.6249,0,0,1.6479,1.5095,0,0.75019997,0,0,5.2501001,0,6.3729,0,0,0,0,0,4.3393998,0,0,0,0,19.0576,19.487,10.2278,0,0,0,18.447701,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,240,631,278,563,72,32.016106,1.8135048,1.9762354,0.17673223,8159,7.5476413,40.145126,29,3.0810816,0.18146574,416636.19,226.17218,273.93723,104,33820,54396,60.16116,16,34396,88170,347.1915,230,5508,298,82.341782,7.3255,2.4139912,1321,635,13.510638,1.904029,28.014671,16.924789,13.601138,9.2008858,6.5895729,4.6249275,0.59605682,0.33849579,0.19430196,0.10455552,0.060454797,0.036132246,7308.6665,392.79913,4.9574466,900,1.0154874,12,5.1111112,4.5138888,2.8994443,2.3972223,1.3012698,1.4115646,0.82391661,0.89753085,0.61483723,0.23999999,0.073015876,0.062692903,0.036701828,0.028882196,0.015309056,0.015178114,0.008407312,0.00975577,0.006611153,0.48994306,42560,115.87031,226.17218,141.13477,0,0,27,33,114,0,0,70,0,0,0,80,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,7290.4883,7299.2524,7288.5615,9373.0674,9931.7344,1.7290756,1.727035,1.7293367,1.3536531,1.2797443,17,9,0.8888889,1.5519238,34.139252,22.400724,20.727507,15.748717,12.919102,9.410635,34.139252,22.400724,20.727507,15.748717,12.919102,8.7688093,0.72636706,0.44801447,0.29610723,0.17896271,0.11852387,0.074311942,5.1092515,501.9111,39.664948,18.926132,17.099401,15.972427,0.57815772,0.32254267,0.18260725,0.10275243,115.41666,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,50,22,22,4,4,1,1,40,-18,0.46808511,-1.6363636,0.18181819,884.51105,1.7809315,0,0,0,0,0,0,882.7301,109.40204,79.742088,140.68359,0,5.29251,11.360349,0,0,35.550434,502.48004,28.423664,60.594009,43.034393,0,0,73.817162,47.1716,365.67694,174.07675,34.923889,7.9801702,24.148668,0,24.663788,2
+S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,BACE_4,1,,8.6989698,591.67828,3.168,4,3,12,40,4,5,3,123.84,112.751,144.27119,63.681999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,6,4,0,0,0,6,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,2,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.970301,0,10.8905,0,0,22.990801,2.3202,0,0,0,9.8708,0,-2.2936001,0,9.3246002,4.9361,0,0,0,0,0,0,0,0,0,0,0,0,17.7407,35.725498,15.8011,0,0,0,69.776001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5478001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7426,0,1.8151,0,0,3.8318,0.57999998,0,0,0,1.6451,0,-1.1468,0,9.3246002,4.9361,0,0,0,0,0,0,0,0,0,0,0,0,17.7407,17.8627,7.9004998,0,0,0,17.444,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5478001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210,629.02368,241,468.46155,64,25.542213,1.6961131,1.893743,0.1978658,5853,7.5038462,35.916187,28,3.2495818,0.21969698,1237609.5,175.90556,226.35368,90.666664,23905,41588.848,50.814999,16,23844,70518.461,292.64999,207,3426,210,89.67289,6.6461706,6.0400119,1205,588,14.7,2.3499999,23.470015,13.867528,12.171132,7.7116628,5.5517197,3.5567298,0.58675039,0.33017924,0.19319257,0.10563921,0.061685774,0.035567299,5017.1665,212.62048,6.2913547,216,0.9905377,13.5,5.5555558,3.9375,3.1599998,2,1.3657143,1.0607638,0.84278154,0.61250001,0.45026016,0.32142857,0.088183425,0.061523438,0.05180328,0.03125,0.020692641,0.016574435,0.014530716,0.011342593,0.009005203,0.61732912,32292,95.27433,175.90556,126.77122,0,0,24.777779,9,65,11,0,62,0,0,0,70,23,0,151,0,0,0,0,0,37,0,0,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,4843.5342,4949.4893,4838.9502,6633.6318,6986.8267,1.955237,1.9093968,1.956579,1.4621494,1.3986275,19,10,0.89999998,1.6221991,30.130104,19.350721,20.521391,14.221297,11.338008,8.6110601,29.880104,18.497169,19.235161,13.406523,10.307978,7.6855164,0.7470026,0.4404088,0.30531999,0.183651,0.11453309,0.076855168,4.6115956,388.44757,34.751499,14.364024,13.211417,12.479283,0.6050595,0.32397032,0.15532055,0.093154415,112.30556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,42,18,18,3,3,1,1,33,-15,0.44999999,-1.6666666,0.16666667,720.43549,1.7809315,0,0,0,0,0,0,718.6546,74.147835,71.510376,96.723503,9.7519655,61.994183,15.429726,0,0,17.775217,373.10269,38.175629,12.853045,51.570648,54.055416,0,56.657166,37.954151,194.35304,202.76335,36.498634,0.98091304,8.1883268,0,26.385181,4
+Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC,BACE_8,1,,8.6126099,477.552,3.7096,2,0,4,36,1,1,5,74.879997,80.086998,131.22,65.753998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,12,0,0,2,2,9,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.2602,0,2.3480999,0,0,42.761002,0,0,8.7489996,3.3659999,18.359699,0,0.7723,0,10.2159,0,0,0,0,0,0,0,6.0197001,0,0,3.5671999,0,0,0,16.304199,0,0,0,0,18.4209,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0867,0,2.3480999,0,0,3.5634,0,0,4.3744998,1.683,2.04,0,0.7723,0,10.2159,0,0,0,0,0,0,0,6.0197001,0,0,3.5671999,0,0,0,16.304199,0,0,0,0,18.4209,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,198,499,244,533,69,26.353144,1.92,2.0793009,0.19479768,3626,5.7555556,31.822317,30,2.8384762,0.18278795,2128.7334,165.64568,190.19382,76.5,15653,25782,35.024693,14,16305,43824,201.44444,130,2572,192,36.954987,7.0488901,2.2488396,861,398,11.055555,1.5061729,20.393301,11.78943,8.8721266,6.6844568,4.9070029,3.1276553,0.56648058,0.29473573,0.15037502,0.077726245,0.041584771,0.021570036,2774.3218,253.89201,3.5599267,6264,0.88420725,8,5.3333335,4.0763888,2.6427777,1.8963889,1.4229932,0.96882087,0.6540848,0.3756327,0.23895724,0.2,0.09039548,0.059078101,0.036705248,0.026338734,0.019493056,0.014460013,0.011680085,0.008735645,0.007467414,0.46688637,15074,92.767738,165.64568,107.48835,0,0,18.25,37,27,0,0,25,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2784.5059,2786.3152,2783.4751,3111.8438,3208.7964,1.8649064,1.863848,1.8653928,1.6902089,1.646578,14,7,1,1.4408373,25.449018,17.383415,15.763863,14.150185,12.227507,8.9325438,25.449018,17.383415,15.763863,14.150185,12.227507,8.7325602,0.70691717,0.43458536,0.26718411,0.16453703,0.10362294,0.062375426,4.2531629,385.45325,27.505886,11.586538,7.9842753,8.8527222,0.58573234,0.3675392,0.21204139,0.12142918,82.583336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,40,27,29,5,3,0.60000002,1.6666666,55,-26,0.75,-1.925926,0.11111111,551.17621,33.620392,0,0,0,0,0,0,517.55579,54.02721,78.017616,99.121582,32.765686,18.02166,5.6801744,0,28.375778,17.775217,217.39127,-0.30091545,27.380104,35.872875,0,14.038015,42.899986,65.744499,171.12137,146.1299,28.109447,0,-6.1064663,13.955495,12.331894,8
+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,,8.6020603,562.80573,4.3980999,3,3,12,41,4,4,4,86.25,85.25,164.3423,72.528,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,11,0,0,9,5,0,0,2,3,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21.252399,0,35.657001,0,0,38.425098,10.6275,0,0,4.5622001,9.7923002,0,1.9475,0,0,5.4877,0,7.0072999,0,0,0,0,0,4.9822998,0,0,0,0,18.763201,38.851101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.3130999,0,3.2414999,0,0,4.2694998,2.1255,0,0,2.2811,3.2641001,0,1.9475,0,0,5.4877,0,7.0072999,0,0,0,0,0,4.9822998,0,0,0,0,18.763201,19.4256,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210,417,243,418,65,28.720268,1.8707224,2.0147483,0.18659747,6370,7.7682929,36.85368,26,3.270772,0.2200907,9273.2148,179.7639,234.47314,86.5,26995,37313,52.785248,13,28056,53242,310.73172,212,4048,225,40.625687,6.6998897,2.0053358,1277,603,14.707317,2.2510409,25.649353,15.88132,13.21699,9.559617,6.8214011,4.033514,0.62559396,0.36093909,0.21667196,0.12415087,0.073348396,0.043842547,5652.3335,346.70078,6.5341187,1296,1.0828173,9,5.3333335,3.3125,2.2533333,1.5833334,0.9167347,0.63020831,0.53892666,0.46625,0.33476174,0.20454545,0.087431692,0.050961539,0.036344085,0.025537634,0.015278911,0.010865661,0.009454854,0.008179825,0.005873013,0.44859967,35756,96.971626,179.7639,121.03085,0,0,21.25,20,51,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5742.5713,5747.6934,5743.3735,6960.8926,7290.3613,1.4610783,1.4597555,1.4608725,1.2050918,1.1506546,19,10,0.89999998,1.323535,29.407202,19.645905,17.97093,14.516961,11.390784,7.2011518,29.407202,19.645905,17.97093,14.516961,11.390784,7.2011518,0.71724886,0.44649783,0.2946054,0.18853197,0.12248155,0.078273393,4.9386497,398.61331,33.884296,16.350443,13.671006,13.512763,0.58307201,0.33857423,0.17236687,0.092468873,85.25,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,44,24,24,4,4,1,1,44,-20,0.58536583,-1.6666666,0.16666667,816.87701,1.7809315,0,0,0,0,0,0,815.09613,101.40652,88.607124,94.724991,0,7.938765,0,0,0,0,524.19965,18.41943,42.655674,0.7049579,0,0,93.70079,57.796051,379.4866,151.64662,23.654478,0,24.148668,0,24.663788,10
+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,,8.5228786,594.71179,4.4597001,4,3,13,43,4,4,4,95.480003,104.835,160.741,73.835999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,11,4,0,0,2,7,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.0109,0,19.1553,0,0,37.572498,5.3298998,0,0,2.6775,11.4639,0,0,0,0,4.9770002,0,5.9556999,0,0,0,0,0,4.2887998,0,0,0,0,18.180099,36.7883,9.4007998,0,0,0,35.5835,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6703,0,2.7365,0,0,3.4157,1.3325,0,0,1.3388,1.6377,0,0,0,0,4.9770002,0,5.9556999,0,0,0,0,0,4.2887998,0,0,0,0,18.180099,18.3941,9.4007998,0,0,0,17.7918,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,218,591,251,546,65,29.936663,1.8561151,2.0061178,0.18276723,6931,7.6755261,37.964508,26,3.227536,0.20549276,74194.063,194.42979,247.41191,94.5,29058,47167,57.171444,14,29861,77718,322.3721,214,4660,253,67.134933,6.6221719,2.399193,1312,625,14.534883,2.0822065,25.062452,15.062769,11.356155,7.6888561,5.3692365,3.4650843,0.58284771,0.3274515,0.18025644,0.097327292,0.054788128,0.032084115,6063.0669,355.16687,5.6402907,1080,0.98235452,10,4,3.6597223,2.4227777,1.6116667,1.1902947,0.99397677,0.72060031,0.49313271,0.4539353,0.2173913,0.063492067,0.056303419,0.035629086,0.022699531,0.016531872,0.01361612,0.010008337,0.007471708,0.007441562,0.44314343,37898,102.8015,194.42979,129.67451,0,0,24.25,20,68,0,0,52,0,0,0,45,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5913.3096,5919.7168,5911.4009,7608.8545,8046.0273,1.6439309,1.6422607,1.6442634,1.2928107,1.2259697,19,10,0.89999998,1.4088498,30.932146,20.659437,18.55924,14.673645,11.94446,8.4125528,30.932146,20.659437,18.55924,14.673645,11.94446,8.0264702,0.71935225,0.4491182,0.29459113,0.18574235,0.12188224,0.077926897,5.0111027,431.42969,35.731346,17.702934,15.824844,14.710459,0.57286823,0.32851774,0.1827614,0.10113288,104.83334,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,46,23,23,4,4,1,1,42,-19,0.53488374,-1.6521739,0.17391305,771.10162,1.7809315,0,0,0,0,0,0,769.32068,79.965393,111.01847,94.147575,9.7519655,10.007607,16.425537,0,0,35.550434,414.23465,28.171394,35.876671,43.034393,0,0,46.35144,88.436226,271.73093,178.84113,30.424416,0,23.571255,0,24.663788,11
+Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_21,1,,8.3010302,484.62601,2.9008,4,3,9,35,3,3,4,88.059998,79.000999,132.37019,59.374001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,6,3,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.5924,0,21.0903,0,0,22.0592,4.9310002,0,0,1.4493001,11.9865,0,3.5778999,0,0,5.4773002,0,5.8999,0,0,0,0,7.3295002,0,0,0,0,0,17.862301,16.4564,9.6754999,0,0,0,16.8885,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8980999,0,3.0129001,0,0,3.6765001,1.6437,0,0,1.4493001,2.3973,0,1.7889,0,0,5.4773002,0,5.8999,0,0,0,0,7.3295002,0,0,0,0,0,17.862301,16.4564,9.6754999,0,0,0,16.8885,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,188,437,217,422,52,24.443602,1.8421053,2.0105104,0.20226344,3942,6.6252103,32.064663,27,2.9434688,0.21889426,7183.3545,146.48782,188.91255,76,16771,25823,37.693062,13,17318,40490,225.25714,157,2389,172,42.536251,5.3171821,2.0987911,940,441,12.6,1.6571429,21.312138,12.727082,11.600987,6.5930438,5.3960319,3.5725648,0.60891825,0.33492321,0.20716049,0.10301631,0.060629569,0.034685098,3337.0525,238.36934,5.4455009,840,1.0047697,11,3.5555556,2.875,2.5333333,1.1805556,1.2155101,0.78993058,0.65280926,0.48124999,0.36751351,0.28947368,0.065843619,0.05528846,0.047798742,0.021464646,0.023833534,0.015190972,0.013600193,0.010026041,0.007989424,0.54251987,18934,82.385796,146.48782,103.20336,0,0,19,16,45,0,0,29,0,0,0,22,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3465.6072,3468.6816,3464.8477,4158.6895,4348.168,1.5568413,1.5555052,1.557008,1.2988091,1.243827,16,8,1,1.3726093,25.216969,16.517389,16.695541,11.280739,9.8980989,7.5203061,25.216969,16.517389,16.695541,11.280739,9.4347105,7.5203061,0.72048479,0.43466812,0.29813465,0.17626154,0.1109966,0.07301268,4.4333014,331.13284,27.962095,12.657976,12.835274,10.112673,0.59663266,0.30971241,0.16606672,0.10117889,79,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,38,19,21,4,2,0.5,2,40,-19,0.54285717,-2,0.10526316,651.45294,1.7809315,0,0,0,0,0,0,649.672,83.99115,47.399673,89.010406,20.673861,7.938765,5.6801744,0,0,25.182302,371.5766,28.171394,24.717337,27.216984,0,0,48.077168,45.445873,299.93298,95.216072,34.435734,15.387257,8.1883268,0,24.663788,21
+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,,8,684.95038,0.7317,8,6,21,47,7,7,1,212.67999,116.665,182.2298,73.684998,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,9,0,0,0,10,0,0,6,0,0,0,0,0,1,0,4,0,0,0,0,0,0,0,0,0,0,1,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44.257198,0,25.717899,0,0,0,16.1304,0,0,10.5644,0,0,0,0,0,4.8014998,0,25.5851,0,0,0,0,0,0,0,0,0,0,19.684299,115.0529,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6259,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9175,0,2.8575001,0,0,0,1.613,0,0,1.7607,0,0,0,0,0,4.8014998,0,6.3962998,0,0,0,0,0,0,0,0,0,0,19.684299,19.175501,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6259,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,220,545.44446,246,469,68,27.975004,1.6300578,1.813417,0.18906665,8893,8.2266417,40.697124,19,3.411967,0.20218745,4.20E+08,216.38461,277.97815,103.5,34338,52064,65.778183,16,32570,74241.336,378.42554,259,5613,328,85.943161,6.725287,2.5575566,1477,759,16.148935,2.5414214,30.019766,17.255579,14.156799,8.4873409,5.6981492,3.9385924,0.63871843,0.36713997,0.22471111,0.11626494,0.065495968,0.037156533,8695.5996,0,7.2956076,5,1.1014199,12,5.3333335,3.9722223,3.575,2.1044445,1.4693878,1.6919643,0.83449072,0.66938269,0.63851237,0.25531915,0.084656082,0.058415033,0.044687498,0.023914142,0.017085904,0.019226868,0.009591848,0.009169626,0.008746745,0.52206618,52217,109.27301,216.38461,144.23763,0,0,28.194445,78,257,41,0,0,0,0,0,186,64,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8139.7144,8224.0811,8141.1021,10408.002,10955.328,3.4456463,3.4158161,3.4450612,2.7073159,2.5725508,21,11,0.90909094,3.1697428,36.197758,22.615807,20.521189,14.031321,10.871595,8.9678736,35.844208,22.012253,20.094414,13.752481,10.638439,8.3917713,0.76264268,0.46834582,0.31895894,0.18839015,0.1222809,0.083086841,4.9567943,457.48544,45.521053,23.87417,19.624195,23.122923,0.5690223,0.30612731,0.1653363,0.099352039,116.66666,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,47,5,5,1,1,1,1,9,-4,0.10638298,-1.6,0.2,1018.0228,1.5232329,0,0,0,0,0,0,1016.4995,154.88794,22.580559,220.52643,0,0,0,0,0,0,620.02783,16.638498,97.993912,38.275341,17.368519,0,76.589432,25.401773,552.76996,73.826874,46.405483,7.9801702,32.128838,0,32.643959,31
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C,BACE_61,1,,7.5528421,371.34079,2.2837,5,1,4,27,2,2,3,113.39,77.251999,90.945198,41.633999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,6,1,0,1,2,5,0,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5683,0,1.0189,0,0,15.1783,-0.4874,0,2.5295,1.0022,4.4217,0,-0.53380001,0,8.5985003,0,0,4.1813002,0,9.8459997,0,5.6956,5.0288,0,0,0,0,0,0,14.5299,6.8516998,0,0,0,35.763199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5683,0,1.0189,0,0,2.5297,-0.4874,0,2.5295,0.5011,0.88429999,0,-0.53380001,0,8.5985003,0,0,4.1813002,0,9.8459997,0,5.6956,5.0288,0,0,0,0,0,0,14.5299,6.8516998,0,0,0,17.881599,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142,482,168,436,46,18.492958,1.8100559,1.9836218,0.23253953,1928,5.4928775,25.796024,20,2.8895347,0.23977368,1002.6405,102.36762,133.42465,61.5,8155,16061,22.993141,10,8247,31599,142.81482,103,1075,122,51.169426,6.4239335,2.9532924,625,297,11,1.6296296,14.239975,7.9297409,6.0687714,4.2246642,2.6613431,1.3961985,0.52740651,0.27343935,0.14449456,0.076812081,0.039137397,0.019945694,1541.6666,95.688889,4.4887648,216,0.82031804,7.5,4.4444447,2.4375,2.0177777,1.0347222,0.60816324,0.46354166,0.32048374,0.174375,0.16906437,0.25862068,0.1058201,0.052989129,0.049214091,0.027965466,0.019005101,0.01655506,0.01281935,0.007265625,0.009392466,0.55025464,8047,61.69854,102.36762,82.080475,0,0,16.25,72,63,0,0,71,0,0,0,9,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,1499.25,1501.8866,1497.7191,1988.765,2132.1396,2.0242615,2.021024,2.0257902,1.550715,1.4534614,14,7,1,1.5805374,19.604084,12.829555,11.958407,10.13663,7.861228,5.2444797,19.604084,12.829555,11.958407,10.13663,7.861228,5.2444797,0.72607714,0.44239843,0.28472397,0.18430236,0.11560629,0.074921139,3.7193093,229.84657,21.587862,9.1353359,7.0123992,7.304162,0.5936802,0.35619119,0.1796993,0.098521829,77.25,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,29,18,18,3,3,1,1,33,-15,0.66666669,-1.6666666,0.16666667,401.80637,36.94923,0,0,0,0,0,0,364.85715,38.105267,28.7836,75.941307,46.701195,32.102867,10.364537,4.6994457,0,17.775217,147.33293,9.7519655,30.791382,61.463577,18.28244,0,0,53.205711,51.12484,105.74989,52.398151,1.5879186,9.7590303,7.6914635,0,61
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1ccncc1)N,BACE_85,1,,7.221849,343.3819,1.5828,4,0,3,26,1,1,4,84.470001,59.251999,97.7575,47.327999,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,12,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6459999,0,0,0,0,38.672298,0,0,0,2.0474,7.848,0,-0.37549999,0,9.1816998,0,0,0,0,0,0,6.2715001,11.1869,2.7644,0,0,0,0,0,16.0301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6459999,0,0,0,0,3.2227001,0,0,0,1.0237,1.962,0,-0.37549999,0,9.1816998,0,0,0,0,0,0,6.2715001,5.5934,2.7644,0,0,0,0,0,16.0301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,142,366,174,395,47,19.473787,1.9872612,2.1148667,0.22660775,1507,4.6369233,24.273067,22,2.4400206,0.20425069,72.629196,102.58495,123.05405,55.5,6658,11185,19.142012,9,6954,19277,115.92308,77,1012,92,23.991957,6.1849709,2.4583411,490,225,8.6538458,1.1686391,14.202656,8.1766367,6.1029758,4.6133599,3.1345508,1.8374043,0.54625601,0.28195298,0.14530894,0.075628847,0.039677858,0.020191256,1151.9,109.25691,2.996968,1080,0.84585899,5,4,2.8611112,1.46,1.1116667,0.75523806,0.43927154,0.15748614,0.091566361,0.041016225,0.1724138,0.095238097,0.060874704,0.031739131,0.023652483,0.01936508,0.014642385,0.006847224,0.006104424,0.006836038,0.43087733,5160,62.591702,102.58495,78.624123,0,0,13.25,58,23,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1174.8988,1175.5073,1174.9956,1322.2429,1361.8314,1.9919659,1.9910141,1.9918156,1.7927046,1.7470877,11,6,0.83333331,1.5662357,18.148054,12.625864,11.298205,10.366127,8.4392939,5.7184782,18.148054,12.625864,11.298205,10.366127,8.4392939,5.5184937,0.69800204,0.43537462,0.26900488,0.16993651,0.10682651,0.064168535,3.6132843,237.87793,19.322235,8.1632652,5.9972839,6.0666361,0.58486933,0.36687604,0.20918074,0.11967128,59.25,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,23,23,4,4,1,1,42,-19,0.88461536,-1.6521739,0.17391305,387.0213,0,0,0,0,0,0,0,387.0213,25.618038,62.533512,107.92239,43.68758,18.911983,0,0,0,0,128.34778,0,49.674915,9.7068186,0.44725937,0,34.319988,41.568829,90.833969,129.14587,20.071724,3.2717392,7.9801702,0,0,85
+s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,BACE_86,1,,7.221849,348.42151,2.0308001,3,0,3,25,1,1,4,99.82,56.084999,97.001701,47.014999,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,11,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6338,0,0,0,0,35.884399,0,0,0,2.0425999,7.8397999,0,-0.345,0,9.1070004,0,0,0,0,0,0,6.1949,5.6311002,2.7486,0,0,0,0,0,15.8103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3887999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6338,0,0,0,0,3.2622001,0,0,0,1.0213,1.96,0,-0.345,0,9.1070004,0,0,0,0,0,0,6.1949,5.6311002,2.7486,0,0,0,0,0,15.8103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3887999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,332.44446,170,360,44,18.780642,1.986755,2.1195962,0.23075163,1353,4.5100002,23.443857,22,2.4188302,0.20686819,70.576202,97.067062,116.62546,53,6010,9541.333,17.247999,9,6282,15505.667,108.24,73,881,85,21.716358,6.1079679,2.3779244,446,204,8.1599998,1.2064,13.586341,7.7983103,5.8791122,4.4542146,2.8546386,1.8535005,0.54345363,0.27851108,0.14339298,0.074236915,0.038576197,0.01971809,1039.8667,102.36036,2.9795761,900,0.8355332,5,4,2.7013888,1.4061111,1.0875,0.689161,0.34895834,0.16632023,0.089699075,0.029382717,0.17857143,0.097560979,0.061395202,0.031246914,0.02471591,0.02026944,0.013421474,0.007920011,0.006899929,0.007345679,0.44200128,4528,59.925903,97.067062,80.124123,0,0,12.444445,30,17,24,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1047.2142,1057.3909,1047.2997,1197.1774,1229.5204,1.9997624,1.9826607,1.999614,1.7754434,1.7352769,10,5,1,1.5618497,17.7945,12.625864,11.442543,10.619482,7.9937625,6.7383819,17.440947,12.125864,10.944652,10.116127,7.6851668,5.3442631,0.69763786,0.43306658,0.26694274,0.16860211,0.10385361,0.063622177,3.5388489,226.16287,18.844414,7.8560748,6.2634139,5.9217248,0.58826405,0.3715511,0.21151623,0.11975142,56.083332,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,22,22,4,4,1,1,40,-18,0.88,-1.6363636,0.18181819,367.086,0,0,0,0,0,0,0,367.086,25.618038,53.953518,98.480621,36.601162,18.911983,0,0,0,0,133.52069,0,40.23315,9.7068186,16.382317,0,34.319988,45.099949,71.636429,118.38372,20.071724,3.2717392,7.9801702,0,0,86
+Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)CF,BACE_91,1,,7.1135092,389.3313,2.3355,5,1,5,28,2,2,3,113.39,84.751999,90.797401,41.542999,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,6,1,0,1,2,5,0,1,0,1,0,0,1,0,1,0,1,1,0,0,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.62239999,0,0,14.3419,-0.93180001,0,2.4856,0.59869999,3.3439,0,-1.2977,0,8.3963003,0,0,4.0318999,0,9.8081999,0,5.2511001,4.9549999,0,0,0,0,0,0,14.4389,6.6494002,0,0,0,52.759102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.31119999,0,0,2.3903,-0.93180001,0,2.4856,0.29929999,0.6688,0,-1.2977,0,8.3963003,0,0,4.0318999,0,9.8081999,0,5.2511001,4.9549999,0,0,0,0,0,0,14.4389,6.6494002,0,0,0,17.586399,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146,534,174,454,49,19.186106,1.8162162,1.9842045,0.22830035,2094,5.5396824,26.509998,20,2.8797061,0.23250341,1071.1284,108.5172,139.6537,65,8812,18060,24.285715,10,8880,36930,149.57143,108,1164,130,61.743057,6.4551835,3.4584842,650,310,11.071428,1.6479592,14.325047,8.0505552,5.979135,4.2250152,2.7341263,1.4424899,0.51160878,0.26835185,0.13904965,0.072845094,0.037453786,0.018980131,1686.8334,101.08593,4.4794354,216,0.80505556,7.5,4.4444447,2.5625,2.2177777,1.125,0.64816326,0.49479166,0.32048374,0.174375,0.17732884,0.25,0.10335917,0.05229592,0.048212558,0.026785715,0.019063625,0.017061781,0.011869769,0.006706731,0.008866442,0.53535527,8771,64.671486,108.5172,86.505096,0,0,17.5,72,63,0,0,107,0,0,0,9,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,1642.7084,1645.8134,1640.1654,2164.4456,2322.9099,2.0560589,2.0526052,2.0584474,1.5892042,1.4898124,14,7,1,1.6190413,20.31119,13.390214,12.039306,10.482152,8.3540268,5.7499352,20.31119,13.390214,12.039306,10.482152,8.3540268,5.7499352,0.72539967,0.44634047,0.27998385,0.18072675,0.11443873,0.07565704,3.7638469,243.47282,22.507435,9.7539873,6.9444265,7.8406157,0.5865646,0.36386234,0.19122434,0.1036772,84.75,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,30,18,18,3,3,1,1,33,-15,0.64285713,-1.6666666,0.16666667,406.00595,0,0,0,0,0,0,0,406.00595,35.243824,37.363598,93.388649,20.673861,32.102867,10.364537,4.6994457,0,17.775217,154.39397,9.7519655,30.791382,79.482048,18.28244,0,0,42.899986,18.252514,127.66478,65.378822,-3.9484723,9.7590303,7.6914635,0,91
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1,BACE_102,1,,7,453.92291,5.5479002,4,1,6,33,0,0,5,78.849998,71.113998,128.21201,64.278999,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,16,0,0,0,0,9,0,0,0,1,0,0,0,0,0,0,0,3,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.0021999,0,0,52.378502,0,0,0,0,16.893999,0,0,0,9.0970001,0,0,0,0,0,0,0,16.5975,0,0,3.7074001,0,0,0,0,7.4752998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.0373001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.0021999,0,0,3.2737,0,0,0,0,1.8771,0,0,0,9.0970001,0,0,0,0,0,0,0,5.5324998,0,0,3.7074001,0,0,0,0,7.4752998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.0373001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,176,437.60495,207,485.11111,51,25.542213,2.0842106,2.1684368,0.1978658,3335,6.316288,30.634441,25,2.9177029,0.22311941,43.874821,136.56746,174.40723,69.833336,14803,23827.111,37.768597,10,15948,40685.668,202.12122,136,2182,169,21.101177,2.425215,1.1741732,876,397,12.030303,1.9081726,17.597128,10.363678,7.4242148,5.2015581,3.5611603,2.033062,0.53324634,0.28009939,0.14557284,0.076493502,0.040932875,0.020959402,2557.5334,254.15633,4.0849285,6480,0.84029818,5.5,3.1111112,2.0347223,1.6277778,0.9975,0.75587302,0.46442744,0.41395816,0.24125771,0.15560044,0.14864865,0.06100218,0.039896514,0.033219956,0.019182691,0.01482104,0.00910642,0.009408141,0.006701603,0.005984632,0.34198719,15546,78.604515,136.56746,103.24532,0,0,16.166666,82,32,0,0,0,46,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2421.5798,2438.01,2421.6621,3285.752,3482.7476,1.6603314,1.6514984,1.6602163,1.2415847,1.1734942,15,8,0.875,1.211296,23.122746,16.458511,14.75935,12.558221,10.407157,7.1013656,22.622746,16.169836,14.388558,12.199807,10.098165,6.5480504,0.68553776,0.4370226,0.2821286,0.17940894,0.11607086,0.071174458,4.4494081,314.07925,25.119978,12.129059,11.370138,9.2327785,0.57590187,0.33444989,0.1865329,0.10509427,71.111115,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,29,29,5,5,1,1,53,-24,0.87878788,-1.6551725,0.1724138,480.86008,0,0,0,0,0,0,0,480.86008,6.176333,124.39301,80.683495,31.343485,3.6117389,25.31114,13.584602,0,7.0262613,188.73,9.1987791,12.853045,28.325302,0,0,78.387062,62.016308,8.1715221,225.71892,56.189125,0,0,0,0,102
+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,,6.9208188,608.76147,2.8979001,3,3,13,44,4,4,4,90.690002,104.669,166.1869,76.772003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,9,0,0,11,3,0,0,2,7,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.1448,0,26.7164,0,0,40.040199,4.3347001,0,0,2.8385999,12.8407,0,0,0,0,5.3681002,0,6.1638999,0,0,4,0,0,4.3421001,0,0,0,0,18.837099,37.340599,0,0,0,0,36.1618,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7149,0,2.9684999,0,0,3.6400001,1.4449,0,0,1.4193,1.8344001,0,0,0,0,5.3681002,0,6.1638999,0,0,4,0,0,4.3421001,0,0,0,0,18.837099,18.6703,0,0,0,0,18.0809,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222,570,255,528,68,30.62981,1.8591549,2.0059786,0.1806874,7285,7.7008457,38.574047,26,3.211844,0.20101112,74990.391,201.70677,254.3703,96,30495,48032,57.415291,14,31311,76741,331.13635,219,4934,256,63.546051,6.7095561,2.3816416,1342,640,14.545455,2.0454545,25.991068,15.720659,11.987014,8.1947536,6.1904912,3.5766304,0.59070611,0.33448213,0.18729709,0.10243442,0.060101859,0.034063146,6379.6665,365.49341,5.6607008,1296,1.0034463,10,4,3.6875,2.48,1.5902778,1.2391837,0.99652779,0.7482993,0.50374997,0.48352206,0.21276596,0.0625,0.054227941,0.035428572,0.02149024,0.016305048,0.012941919,0.009718173,0.007196428,0.007326092,0.43257427,39802,105.81564,201.70677,132.47038,0,0,24.5,39,69,0,0,70,0,0,0,20,0,0,54,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6271.5,6278.9644,6269.4375,7790.3286,8222.1367,1.6553013,1.6534421,1.6556492,1.3415283,1.273927,19,10,0.89999998,1.4300964,31.639254,21.159437,18.912794,14.915227,12.634801,8.2425413,31.639254,21.159437,18.912794,14.915227,12.634801,8.2425413,0.71907395,0.4502008,0.29551241,0.18644033,0.12266797,0.07850039,5.0515976,446.69342,36.713715,18.432276,15.562675,15.379938,0.57121211,0.32749081,0.18275331,0.1006482,104.66666,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,24,24,4,4,1,1,44,-20,0.54545456,-1.6666666,0.16666667,814.3042,-1.718616,0,0,0,0,0,0,816.02283,90.134644,111.01847,106.47947,0,12.653861,11.360349,0,0,35.550434,447.10696,14.919882,35.876671,43.034393,0,0,63.511436,71.27623,248.01292,217.60571,58.895012,0.60500866,23.571255,0,36.995682,104
+Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C,BACE_111,0,,6.7695513,458.96259,2.7485001,3,2,5,33,1,1,5,84.639999,68.696999,126.5515,61.487,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,11,1,0,0,2,5,2,1,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.2615,0,5.5233002,0,0,39.073101,1.4114,0,0,3.9442999,12.3401,3.0517001,2.0802,0,0,0,0,6.6108999,4.9633002,0,0,0,12.2573,0,0,0,0,0,0,15.6095,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1255999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.1307001,0,2.7616999,0,0,3.5520999,1.4114,0,0,1.9722,2.4679999,1.5259,2.0802,0,0,0,0,6.6108999,4.9633002,0,0,0,6.1286001,0,0,0,0,0,0,15.6095,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1255999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182,412.60495,215,453.11111,55,24.849066,1.9899497,2.1233649,0.20060648,3006,5.693182,29.939423,28,2.5827186,0.19597469,266.7677,141.72267,171.16949,69.833336,13328,20266.223,28.589531,12,14275,32302.889,182.18182,120,2052,127,28.30814,5.7871642,1.8638177,742,337,10.212121,1.2488521,18.523056,10.962378,9.0927677,5.8888845,4.3983717,2.5835702,0.56130475,0.29628047,0.16838458,0.084126927,0.045344036,0.024605431,2323.2856,230.87784,3.5018077,7350,0.88884145,8,3.5555556,2.5625,2.5466666,1.2916666,0.89387751,0.80902779,0.64575458,0.424375,0.21834506,0.21621622,0.065843619,0.046590909,0.048974358,0.024839744,0.015682062,0.013712335,0.010762577,0.008161058,0.007043389,0.4507829,12210,81.31501,141.72267,101.12008,0,0,16.166666,44,22,0,0,0,43,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2324.9131,2341.5034,2324.855,2941.1274,3099.4805,1.7105174,1.7014786,1.710443,1.3440115,1.2729831,13,7,0.85714287,1.3323452,23.501425,16.165619,15.735628,12.412453,11.045976,7.5660992,23.001425,15.876944,15.327379,12.150264,10.811267,7.3408113,0.69701284,0.42910656,0.28384036,0.17357521,0.11145636,0.069912486,4.2461081,327.77133,25.119978,10.829479,9.7890501,8.2435236,0.59199136,0.33338812,0.1875439,0.11085615,71.194443,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,29,5,2,0.40000001,2.5,56,-27,0.78787881,-2.0769231,0.07692308,513.02448,12.574665,0,0,0,0,0,0,500.44983,34.504681,85.651733,103.57432,29.173841,9.6063852,1.9169697,4.2982249,0,0,244.29834,5.773128,27.380104,21.465384,0,0,69.80706,43.776825,158.11095,138.27324,17.365913,4.7845087,0,13.955495,12.331894,111
+Fc1ccc(NC(=O)c2ncc(OCC)cc2)cc1[C@]1(N=C(OCC1(F)F)N)C,BACE_113,0,,6.7351823,408.37439,2.7995,5,1,5,29,1,1,3,98.830002,83.668999,96.816299,43.998001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,6,0,0,0,2,5,0,2,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.1687002,0,2.1612,0,0,15.924,0,0,0,0.78670001,4.362,0,-4.0875001,0,8.4750996,0,0,4.2132001,0,0,0,5.3002,5.4454002,0,0,0,0,0,0,14.9269,13.9938,0,0,0,52.875801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5843999,0,1.0806,0,0,2.654,0,0,0,0.3933,0.87239999,0,-2.0437,0,8.4750996,0,0,4.2132001,0,0,0,5.3002,5.4454002,0,0,0,0,0,0,14.9269,6.9969001,0,0,0,17.625299,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,154,538,183,479,51,19.473787,1.7755102,1.9571903,0.22660775,2354,5.7980294,27.428631,22,2.9447415,0.23649168,4131.4268,113.82973,146.99014,67.5,9866,19106,26.656361,11,9925,36557,162.34483,117,1315,149,61.424522,6.4884753,4.7678509,718,343,11.827586,1.8454221,15.708731,8.7224169,6.4762826,4.4760156,2.8346798,1.5060569,0.5416804,0.28136829,0.14078875,0.074600257,0.038306482,0.019064011,1894.3334,109.73379,4.7649913,216,0.84410483,8.5,5.3333335,2.875,2.4488888,1.1875,0.72897959,0.55729169,0.36986646,0.21437499,0.18569534,0.27419356,0.11594203,0.056372549,0.053236715,0.027616279,0.020827988,0.018576389,0.012754016,0.007939815,0.008440697,0.58745933,10396,67.423622,113.82973,88.244827,0,0,18.25,35,75,0,0,69,0,0,0,28,0,0,70,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,1833.4286,1837.1311,1830.9342,2605.3931,2820.6353,2.0413246,2.0376432,2.0434093,1.4813331,1.377334,15,8,0.875,1.5946668,21.233841,13.658834,13.194643,10.80168,8.3319187,5.88622,21.233841,13.658834,13.194643,10.80168,8.3319187,5.88622,0.7322014,0.44060755,0.28684008,0.18002801,0.11259349,0.074509114,3.835716,255.47714,23.485882,9.5338211,7.1831307,7.7210412,0.59778327,0.35410127,0.17890927,0.10083733,83.666664,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,31,18,18,3,3,1,1,33,-15,0.62068963,-1.6666666,0.16666667,455.55618,0,0,0,0,0,0,0,455.55618,53.660347,37.363598,75.941307,29.152302,12.353073,15.429726,40.736389,0,17.775217,173.14423,19.503931,30.791382,79.482048,0,0,0,63.511436,73.075272,131.22707,47.324482,-5.5363908,9.7590303,7.6914635,-1.2735245,113
+Fc1ccc(cc1-c1cncnc1)[C@]1([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F,BACE_118,0,,6.7033348,468.4014,2.5552001,3,0,4,34,1,1,5,78.660004,96.169998,112.8642,55.719002,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,1,9,0,2,0,1,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31.9471,0,0,0,1.6066999,8.5574999,0,-4.3463001,0,9.5247002,0,0,0,0,0,0,0,14.9958,0,0,0,0,0,0,0,0,0,0,0,80.548302,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6623001,0,0,0,1.6066999,0.9508,0,-2.1731999,0,9.5247002,0,0,0,0,0,0,0,4.9986,0,0,0,0,0,0,0,0,0,0,0,16.109699,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,192,645,236,591,65,24.849066,1.9065421,2.0768554,0.20060648,2994,5.3368983,30.143833,31,2.6308219,0.17772649,1911.7675,154.76266,175.1167,78,13063,26152,30.00692,14,13687,54206,176.11765,112,2180,142,70.025673,6.8019214,5.9670982,703,324,9.5294113,1.3217993,17.237017,10.006948,7.700366,5.7634611,4.1759734,2.6280684,0.50697106,0.26334071,0.13276494,0.07028611,0.037285477,0.019043975,2271.3794,219.43649,2.9909842,6264,0.79002213,8.5,5.5555558,4.0763888,2.3183334,1.9588889,1.52,1.1494118,0.63090515,0.41781634,0.14437301,0.22368421,0.095785439,0.062713675,0.034093138,0.028807189,0.022028985,0.017415332,0.011471002,0.01071324,0.00656241,0.5067122,11438,88.127281,154.76266,103.39095,0,0,20,68,0,0,0,186,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,72,0,0,0,0,0,0,0,0,0,2316.2856,2320.2249,2310.7012,2758.3433,2918.5645,1.9023299,1.8998814,1.9056141,1.6570565,1.5866859,12,6,1,1.4832155,24.087212,16.214199,15.861494,13.251707,11.399678,8.3117428,24.087212,16.214199,15.861494,13.251707,11.399678,8.1117582,0.7084474,0.42668945,0.27347404,0.16160618,0.10178284,0.060990665,4.0743566,362.01172,25.359415,9.8733692,7.3724823,7.364202,0.60211992,0.36055166,0.20158236,0.11783586,98.666664,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,38,27,28,5,4,0.80000001,1.25,52,-24,0.79411763,-1.7777778,0.14814815,445.18652,5.2446146,0,0,0,0,0,0,439.94189,18.09766,62.533512,110.82893,32.765686,68.264381,24.624142,4.988153,0,35.550434,87.533607,0,9.4417677,72.531631,54.055416,0,17.159994,51.479984,44.617104,118.38372,62.803722,0,-6.1064663,7.0513902,13.76825,118
+S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C,BACE_120,0,,6.6989698,558.64148,1.5934,5,3,12,39,2,3,3,149.03,104.336,143.60831,67.528999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,12,1,0,0,2,6,0,1,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.0807,0,5.7122002,0,0,39.843201,1.0113,0,0,1.2299,9.6532001,0,0.7234,8.2851,0,0,0,5.2321,0,0,0,0,0,2.7901001,0,0,0,0,15.6638,66.116302,8.5811996,0,0,0,16.3836,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9561,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6935999,0,1.9040999,0,0,3.3203001,1.0113,0,0,0.61489999,1.6089,0,0.7234,8.2851,0,0,0,5.2321,0,0,0,0,0,2.7901001,0,0,0,0,15.6638,16.5291,8.5811996,0,0,0,16.3836,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9561,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,200,575.02368,229,462.76923,61,25.542213,1.7462686,1.925005,0.1978658,5404,7.2928476,35.237755,25,3.254801,0.21672423,336993.91,168.62164,218.50745,85.666664,22340,38398.691,48.490467,14,22579,66359.844,277.1282,190,3398,216,70.706085,6.1220727,5.4250383,1155,558,14.307693,2.1262326,22.354721,12.814332,10.379461,6.7024927,4.0103393,2.2232976,0.57319796,0.31254467,0.17592306,0.0957499,0.049510363,0.025555145,4786,207.89665,5.7841105,216,0.93763405,11.5,5.5555558,2.75,2.4666667,2.1180556,1.2391837,0.86458331,0.76442426,0.58249998,0.44597489,0.28048781,0.094161958,0.045081966,0.043274853,0.034162186,0.019669581,0.014906609,0.013898623,0.010043103,0.008108635,0.55568671,28492,91.558571,168.62164,124.68838,0,0,22.777779,22,106,16,0,32,0,0,0,100,30,0,74,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4281.6279,4389.3008,4281.1318,5940.5918,6201.6396,2.0480471,2.0010126,2.0480812,1.4840622,1.421301,19,10,0.89999998,1.6277366,29.044317,19.202837,19.151285,14.471795,10.070894,6.9058485,28.794317,18.3085,17.740601,13.670931,9.6492996,6.6143279,0.73831582,0.44654876,0.30068815,0.19529901,0.11912716,0.07602676,4.6299181,369.94003,33.937439,15.251791,13.522669,13.271967,0.59624541,0.33345941,0.15193799,0.087043338,103.88889,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,41,18,18,3,3,1,1,33,-15,0.46153846,-1.6666666,0.16666667,670.44098,7.0614104,0,0,0,0,0,0,663.37958,62.843697,114.57727,140.65572,9.7519655,10.007607,10.364537,0,0,17.775217,304.46494,33.451874,35.876671,24.554218,33.175568,0,60.059982,58.498222,146.73335,192.77393,24.369392,0,15.87979,8.0722885,36.995682,120
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C,BACE_126,0,,6.3979402,649.82001,2.1199,5,4,9,46,3,4,4,150.03,109.585,178.8549,80.558998,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,5,0,2,12,4,0,0,2,6,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.055099,0,12.6469,0,8.7047005,46.242901,5.8161998,0,0,2.0457001,14.0421,0,0,0,0,5.1680002,0,11.6666,0,0,0,0,0,2.9971001,0,0,0,0,18.0119,69.712601,9.9108,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8873999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2638001,0,2.5294001,0,4.3523002,3.8536,1.454,0,0,1.0228,2.3404,0,0,0,0,5.1680002,0,5.8333001,0,0,0,0,0,2.9971001,0,0,0,0,18.0119,17.428101,9.9108,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8873999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,234,585.02368,268,498.76923,74,31.61064,1.8338871,1.9881167,0.17786208,8139,7.8637681,39.931831,28,3.3715246,0.19780943,154828.36,217.35303,269.01208,98.666664,34148,52723.309,63.194706,15,35212,83279.617,353.86957,258,4410,271,66.877823,6.6515708,5.4255147,1482,704,15.304348,2.347826,27.147964,16.166763,12.692974,8.4886246,5.3589454,3.2874036,0.59017313,0.32993394,0.18666139,0.10227259,0.054130763,0.030159665,6287.2598,345.0228,5.2651224,3096,0.98980182,10.5,5.5555558,2.875,2.5466666,2.2847223,1.3861225,0.921875,0.95566422,0.75657403,0.48148757,0.21428572,0.081699349,0.038851351,0.033955555,0.027526774,0.015751392,0.010020381,0.011945803,0.009699668,0.006687328,0.44373599,45985,112.71258,217.35303,146.09805,0,0,25.277779,39,141,23,0,0,0,0,0,107,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6701.4956,6831.4336,6702.6245,8802.4111,9168.5527,1.7448537,1.7151318,1.7445537,1.3308064,1.2748332,20,10,1,1.4434053,33.519009,22.81208,21.833431,16.708118,12.378764,8.8328276,33.269009,21.917742,20.422747,15.907255,11.95717,8.5413074,0.72323936,0.44730088,0.30033451,0.19165368,0.12077949,0.078360617,5.0976834,478.94778,39.28849,19.202169,15.520179,16.400526,0.58496374,0.32905093,0.16135272,0.090932935,109.13889,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,46,49,30,31,4,3,0.75,1.3333334,59,-28,0.65217394,-1.8666667,0.1,825.36273,1.7809315,0,0,0,0,0,0,823.58179,86.894493,137.58321,147.98311,0,12.653861,4.6843634,0,0,0,435.56369,28.423664,35.876671,13.558003,33.175568,0,98.128723,50.962078,199.80721,283.27527,33.920502,0,23.571255,0,24.663788,126
+Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N,BACE_133,0,,6.2291479,428.9549,3.3024001,2,0,8,29,0,0,3,118.18,62.446999,115.1154,55.765999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,9,0,0,0,2,7,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5461001,0,6.9186001,0,0,31.289499,0,0,0,3.3152001,14.3265,0,0,0,9.3006001,0,0,4.8962002,0,0,0,0,0,0,0,0,0,0,0,15.8289,8.3969002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5862,0,0,0,0,7.9287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5461001,0,2.3062,0,0,3.4765999,0,0,0,1.6576,2.0466001,0,0,0,9.3006001,0,0,4.8962002,0,0,0,0,0,0,0,0,0,0,0,15.8289,8.3969002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5862,0,0,0,0,7.9287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146,345.04938,169,354.77777,43,20.284718,1.8709677,2.0126917,0.22203197,2322,5.7192121,27.36281,18,2.9018066,0.22898458,618.95233,111.86353,146.4304,61.833332,9649,14924.223,30.979786,9,9626,22706.408,160.13792,105,1599,154,25.704361,5.4048934,1.9436548,666,321,11.068966,1.7954816,16.074883,9.2546883,6.4900351,4.2715821,2.8701146,1.7203975,0.55430627,0.29853833,0.15452464,0.079103373,0.042207565,0.021504968,1906.8667,110.45982,3.3714323,180,0.89561504,5.5,3.1111112,1.9722222,1.3744445,1.1780555,0.84399092,0.52522677,0.4290832,0.24281636,0.16029181,0.17741935,0.074074075,0.045865633,0.03054321,0.026179012,0.020095022,0.012214576,0.012259521,0.008672013,0.008905101,0.40732241,9804,65.567589,111.86353,94.13028,0,0,15.111111,6,41,19,0,0,25,0,0,9,12,0,0,17,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1799.4537,1828.7974,1799.2699,2191.6218,2259.7544,2.129997,2.0920908,2.1301727,1.8009672,1.7601416,14,7,1,1.646318,21.656307,14.733202,13.283135,10.749963,9.0491333,6.8728919,20.802753,13.990402,12.387967,9.6721325,7.9565668,5.3573704,0.71733636,0.4513033,0.29495159,0.17911357,0.11700834,0.071431607,3.9475076,249.80376,24.595411,12.264163,10.889549,10.401453,0.56740558,0.31841317,0.17867325,0.10039573,66.444443,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,31,17,17,3,3,1,1,31,-14,0.58620691,-1.6470588,0.17647059,485.78073,10.525093,0,0,0,0,0,0,475.25565,55.37109,68.639977,91.452034,17.130651,8.5152369,6.9821577,0.75501627,0,0,236.93457,9.7519655,17.938335,23.378139,6.5213032,15.935058,80.112785,44.126949,85.209694,130.67676,30.107586,0,7.9801702,0,34.041992,133
+Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O,BACE_143,0,,6.0222764,481.4231,3.3866999,3,3,6,29,3,4,4,99.589996,66.834,112.1074,52.900002,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,7,4,0,0,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.431,0,0,26.812599,6.7364998,0,0,0,11.4,0,0,0,0,4.9597998,0,0,0,0,0,0,0,0,0,0,0,0,30.2903,34.299999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2732,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.4862001,0,0,3.8304,1.6841,0,0,0,2.28,0,0,0,0,4.9597998,0,0,0,0,0,0,0,0,0,0,0,0,15.1452,17.15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2732,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,158,334.09088,185,272.49857,45,20.977865,1.9016393,2.061378,0.21833299,2421,5.9630542,27.663908,24,2.9278374,0.24146098,939.20605,111.70231,147.83319,60.916668,10646,15435.433,28.030916,11,11277,23669.961,166.96552,118,1420,114,41.891647,5.6219645,4.943727,729,334,11.517241,1.9476813,16.466839,10.75281,9.2288027,6.8134122,5.2334909,3.2674286,0.56782204,0.33602533,0.19635749,0.11747262,0.071691655,0.041890111,1971,168.52831,4.8999448,648,1.0080761,8,3.3888888,2.4444444,1.991111,0.93055558,0.76820862,0.55814201,0.45628622,0.23780863,0.11427813,0.25,0.077020206,0.054320987,0.051054131,0.024488304,0.020216016,0.014311333,0.013036749,0.008493166,0.005441816,0.51294088,10821,66.369102,111.70231,102.34272,0,0,14.652778,0,20,3,0,0,0,8,0,38,14,0,0,0,26,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1998.9131,2075.0469,1998.4792,2393.4316,2427.3601,1.561511,1.5041691,1.5617301,1.3106854,1.292836,15,8,0.875,1.3022848,21.845648,15.235367,15.55639,12.256389,9.9384699,7.2255192,20.595648,13.804463,13.528577,10.061961,8.4084406,5.9341187,0.71019471,0.43138948,0.28784207,0.18294474,0.11518411,0.077066474,4.0804377,254.48213,23.438017,11.420932,10.173179,9.2304821,0.60065681,0.33943233,0.17249703,0.10022669,67.888885,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,21,21,4,4,1,1,38,-17,0.7241379,-1.6190476,0.19047619,486.1557,6.2302933,0,0,0,0,0,0,479.92542,21.026798,74.785728,91.222099,4.4493618,7.938765,5.4481936,0,0,0,281.28476,34.805656,0,33.795429,0,0,34.319988,73.034119,111.19668,147.21666,10.746737,0,16.376654,0,24.663788,143
+Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O,BACE_146,0,,5.8632793,522.39899,1.6655,2,3,6,31,3,4,3,105.38,88.917999,115.9589,52.279999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,6,3,0,0,0,6,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.9238,0,7.6743999,0,0,19.2309,3.2007,0,0,0,8.1844997,0,-2.0401001,0,8.6667995,4.5370002,0,0,0,0,0,0,0,0,0,0,0,0,16.8368,33.900299,0,0,0,0,52.205002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5290999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.9238,0,1.9186,0,0,3.2052,1.0669,0,0,0,1.3641,0,-2.0401001,0,8.6667995,4.5370002,0,0,0,0,0,0,0,0,0,0,0,0,16.8368,16.9501,0,0,0,0,17.401699,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5290999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,166,472.09088,192,347.49857,50,20.284718,1.7222222,1.9238834,0.22203197,2882,6.1978493,29.080379,24,2.9274569,0.2344875,18626.842,123.32241,161.40506,68.916664,12023,21129.561,30.634756,13,12107,37236.199,185.93549,132,1672,118,70.227249,5.9566846,5.1741037,755,363,11.709678,1.9958377,17.161955,10.446321,8.9856224,6.2323408,4.67805,2.881325,0.55361146,0.31655517,0.17971244,0.1056329,0.064082883,0.037912171,2380.6667,129.2809,5.1790619,216,0.94966555,10.5,4.4444447,3.1875,2.3999999,1.2152778,0.87591833,0.77777779,0.60015118,0.35249999,0.16926843,0.31818181,0.088888891,0.063749999,0.054545455,0.029640922,0.021363862,0.018087855,0.014637833,0.011015625,0.006510324,0.62011224,13330,71.731262,123.32241,107.71724,0,0,18.152779,9,37,11,0,53,0,11,0,12,6,0,81,0,23,0,0,0,25,0,7,0,0,0,0,0,0,30,0,32,0,0,0,0,0,0,0,2369.3779,2453.0093,2365.8152,2951.9265,3055.8093,1.8889941,1.8241665,1.8909731,1.5437505,1.5011735,15,8,0.875,1.5692838,24.224327,15.784896,17.039297,12.487666,10.162463,7.0745735,22.974327,14.353992,15.011485,10.911406,8.4705667,5.8780122,0.74110734,0.43496946,0.3002297,0.18493907,0.11603516,0.077342264,3.9962745,275.29041,26.703247,10.792636,10.087498,9.2967234,0.61255759,0.33476681,0.15974011,0.08974459,88.472221,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,33,18,18,3,3,1,1,33,-15,0.58064514,-1.6666666,0.16666667,513.90088,1.7809315,0,0,0,0,0,0,512.11993,28.575199,79.058777,86.719269,-1.5585622,7.938765,10.747543,36.036945,0,17.775217,248.60773,18.41943,12.853045,87.60759,0,0,25.739992,63.181175,102.23377,136.07368,36.498634,0,8.1883268,-1.5585622,24.663788,146
+S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C,BACE_149,0,,5.7447276,460.6095,2.7265,4,1,2,32,2,3,3,112.59,75.001999,123.9095,56.099998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,6,1,0,0,1,5,0,1,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.223801,0,17.143499,0,0,24.691999,2.6248,0,0,1.2553999,13.1569,0,0.76419997,8.3549995,0,0,0,0,0,0,0,0,7.1645999,3.0883999,0,0,0,0,0,49.819801,8.882,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.6668999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3060002,0,2.8573,0,0,4.1153002,2.6248,0,0,1.2553999,2.6314001,0,0.76419997,8.3549995,0,0,0,0,0,0,0,0,7.1645999,3.0883999,0,0,0,0,0,16.6066,8.882,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.6668999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,168,401.02368,192,332.76923,52,21.265547,1.7614679,1.9436125,0.21685115,2806,5.657258,29.154346,23,2.4484768,0.20175399,10261.497,133.21814,165.03142,68.166664,11764,17946.924,20.921875,12,11902,27426,175.375,140,1132,86,43.186642,5.8386393,5.1371613,692,331,10.34375,1.3046875,19.725727,11.656878,10.108549,6.4448972,4.0270128,2.5885458,0.61642897,0.34284931,0.20217097,0.11111891,0.05922078,0.034980349,1904.7576,100.30049,2.8212981,528,1.028548,10.5,4.2222223,2.4375,2.2355554,1.5972222,1.1012244,0.97916669,0.64096749,0.39249998,0.12815018,0.30882353,0.084444448,0.046875,0.043834422,0.028521826,0.018664822,0.017485119,0.01281935,0.010328948,0.005571747,0.57179743,11417,75.998665,133.21814,102.30595,0,0,17.527779,18,62,13,0,0,0,0,0,36,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2250.5996,2335.4543,2250.9136,2985.6753,3050.0078,2.1277816,2.0636499,2.1274705,1.6239576,1.5842829,13,8,0.625,1.7235569,23.768297,15.830846,16.594254,11.99643,8.4810495,6.0441265,23.518297,14.936509,15.18357,11.195567,8.0594549,5.7437773,0.73494679,0.43930909,0.30367139,0.19302702,0.11852139,0.077618614,3.9475994,294.62332,27.093573,11.490197,9.9564171,9.7284527,0.60502231,0.32733902,0.1471259,0.082668394,74.555557,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,0,32,34,22,26,3,-1,-0.33333334,-3,53,-27,0.6875,-2.4545455,-0.045454547,595.66858,7.0614104,0,0,0,0,0,0,588.60718,74.748505,46.173752,106.53221,9.7519655,7.938765,0,4.988153,0,7.0262613,338.50897,16.813375,17.938335,9.4417677,33.795429,-0.61986178,44.625713,40.919132,283.79709,101.88091,7.2564201,-5.5363908,0,0,45.356674,149
+O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N,BACE_164,0,,5.154902,432.5181,3.957,4,3,7,32,1,1,3,121.11,77.751999,124.279,54.395,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3,0,0,8,1,0,1,3,4,0,1,0,0,0,1,3,0,1,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.2239,0,6.7655001,0,0,27.0695,2.2595999,0,2.8532,3.7695,7.9745998,0,0.77630001,0,0,0,12,15.2364,0,10.2586,0,0,0,3.2865,0,0,0,0,0,32.501999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7413001,0,2.2551999,0,0,3.3836999,2.2595999,0,2.8532,1.2565,1.9937,0,0.77630001,0,0,0,12,5.0788002,0,10.2586,0,0,0,3.2865,0,0,0,0,0,16.250999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,426,189,426,48,21.671013,1.8028169,1.9683963,0.21481292,3687,7.4334679,30.830837,21,3.3348684,0.28044131,10477.722,122.27954,173.41878,69,15417,25610,39.367188,11,15691,42644,230.4375,175,1774,178,36.219028,5.8600736,2.0088813,1033,495,15.46875,2.4726563,18.528397,10.515193,8.6083097,5.2864771,3.706403,1.9598181,0.57901239,0.30927038,0.1793398,0.089601308,0.052948613,0.025787082,3025.0334,159.29184,6.7787857,180,0.92781115,9,4,2.8611112,1.8494444,1.2088889,0.61723357,0.5138889,0.24868512,0.22281635,0.22283439,0.2647059,0.083333336,0.059606481,0.043010335,0.029485095,0.017145377,0.01712963,0.008289504,0.00856986,0.009688452,0.53127551,21192,71.066368,122.27954,94.756828,0,0,17.5,127,89,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3016.8215,3020.5774,3017.396,3886.2634,4123.7632,1.6325927,1.6305244,1.6322777,1.2647989,1.1915348,20,10,1,1.3370404,23.302753,15.196527,14.221617,11.054191,8.6718521,5.8310699,23.302753,15.196527,14.221617,11.054191,8.6718521,5.6310854,0.72821105,0.44695669,0.29628366,0.18735915,0.1238836,0.079311065,4.3359866,270.46494,26.602076,12.109375,11.328125,10.066704,0.58578867,0.33035442,0.17234093,0.095810093,77.75,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,34,17,17,3,3,1,1,31,-14,0.53125,-1.6470588,0.17647059,557.71033,0,0,0,0,0,0,0,557.71033,53.53846,69.882591,107.96893,0,40.823166,4.6843634,0,0,0,280.81281,0,51.657536,20.079306,18.7297,0,54.931438,52.960587,192.35609,99.475555,30.107586,19.414068,7.9801702,10.018279,0,164
+Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N,BACE_165,0,,5.154902,362.89691,4.3636999,2,2,6,25,1,1,3,72.940002,53.612,99.849602,43.658001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,8,0,0,3,2,0,0,1,2,2,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7859998,0,25.496599,0,0,9.9188004,4.3733001,0,0,1.826,3.2690001,4.0328002,0,0,9.7686005,0,0,6.1210999,0,0,0,0,6.1657,0,0,3.8415,0,0,0,17.292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.5404,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7859998,0,3.1870999,0,0,3.3062999,2.1866,0,0,1.826,1.6345,2.0164001,0,0,9.7686005,0,0,6.1210999,0,0,0,0,6.1657,0,0,3.8415,0,0,0,17.292,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.5404,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128,269.60495,149,287.11111,37,17.799812,1.8987342,2.038048,0.23702398,1619,5.3966665,24.401178,17,2.8692751,0.25463483,204.25475,89.596245,121.08605,53.333332,6959,9672.4443,21.820801,8,7144,13371.444,129.52,91,963,98,23.162355,5.4449196,1.576262,574,269,10.76,1.5488,14.801596,9.2778969,7.0473499,5.2488875,3.7281017,2.064889,0.59206384,0.34362578,0.19046891,0.10935182,0.06213503,0.030366013,1375.6437,91.958359,4.9260545,174,1.0308774,5,2.4444444,2.1666667,1.4494444,0.8927778,0.51845807,0.29255244,0.23028471,0.16500771,0.073057845,0.18518518,0.066066064,0.058558557,0.041412696,0.027053872,0.018516358,0.012719671,0.010965939,0.00785751,0.004297521,0.42833585,6645,54.999935,89.596245,77.882133,0,0,12.916667,22,18,0,0,0,24,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1358.042,1370.0454,1357.933,1721.6528,1813.177,1.7980745,1.7858721,1.7980889,1.410175,1.3361027,14,7,1,1.5030842,18.31119,12.368394,11.131331,8.9578791,7.3178573,5.3576455,17.81119,12.079719,10.723083,8.6956902,7.0831494,4.8889127,0.71244758,0.44739699,0.28981304,0.18116021,0.11805249,0.077601783,3.7000005,200.52722,20.196867,9.5906229,8.7902966,7.7480216,0.57338095,0.33492795,0.18936957,0.11052331,53.611111,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,27,15,17,3,1,0.33333334,3,33,-16,0.60000002,-2.1333334,0.06666667,466.54599,0,0,0,0,0,0,0,466.54599,53.604599,38.593037,65.467857,0,9.0672436,1.9169697,8.5964499,0,0,289.29984,-0.30091545,37.570381,9.4417677,0,0,50.560886,37.681076,232.29651,51.840363,30.107586,9.3681593,7.9801702,0,0,165
+Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N,BACE_177,0,,4.5850267,348.8703,3.6591001,2,1,5,24,0,0,3,64.150002,51.778999,95.827103,41.823002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,8,0,0,3,1,0,0,1,2,2,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6403999,0,24.6332,0,0,9.7007999,2.3354001,0,0,1.9987,3.1738,3.9212,0,0,9.4702997,0,0,0,0,0,0,0,5.9738998,4.4078002,0,3.6839001,0,0,0,17.327299,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.3996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6403999,0,3.0792,0,0,3.2335999,2.3354001,0,0,1.9987,1.5869,1.9606,0,0,9.4702997,0,0,0,0,0,0,0,5.9738998,4.4078002,0,3.6839001,0,0,0,17.327299,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.3996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,124,269.60495,145,286.11111,36,17.106665,1.8947369,2.039649,0.2417783,1509,5.4673915,23.729399,17,2.8239348,0.27073485,141.34355,83.540329,115.62185,51.333332,6531,9251.1113,19.229166,8,6741,13123.777,125.75,94,762,80,21.302708,5.4162917,1.4370956,561,262,10.916667,1.4375,14.171459,8.7295399,6.6547074,5.0279779,3.4932821,1.8427244,0.59047747,0.33575153,0.18485299,0.10697826,0.063514218,0.031232618,1277.7759,88.836357,5.3562269,174,1.0072546,4.5,3.1111112,2.3888888,1.0444444,0.62194443,0.32408163,0.31512189,0.2572515,0.18500772,0.089586772,0.17307693,0.086419754,0.066358022,0.034814816,0.024877777,0.015432458,0.015005804,0.012250072,0.009250386,0.004977043,0.43748602,6338,52.072948,83.540329,74.960472,0,0,12.416667,25,21,0,0,0,25,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1260.1713,1271.6787,1260.0673,1609.5692,1697.5391,1.6946309,1.6831083,1.6946458,1.3290801,1.2591776,14,7,1,1.4184151,17.604084,11.847226,10.792642,9.0088768,6.913157,4.6929388,17.104084,11.558551,10.384394,8.7466879,6.6784492,4.2242055,0.71267015,0.44455963,0.28845537,0.18609974,0.12142635,0.07822603,3.6564438,187.11122,19.22394,8.8997297,8.1408806,7.1286607,0.58184522,0.34399489,0.1813446,0.098011091,51.777779,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,15,16,3,2,0.66666669,1.5,30,-14,0.625,-1.8666667,0.13333334,442.89764,0,0,0,0,0,0,0,442.89764,50.949566,38.593037,55.431999,0,9.0672436,1.9169697,8.5964499,0,0,278.34238,-0.30091545,30.791382,10.146726,0,0,40.255161,51.405811,232.29651,40.882919,20.071724,9.3681593,7.9801702,0,0,177
+Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1,BACE_179,0,,4.4337983,338.19971,1.9776,3,0,0,20,1,1,3,67.919998,46.584999,78.360703,33.814999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,3,0,0,0,2,3,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.4517,0,2.1185999,0,0,9.6543999,0,0,0,2.3505001,5.3634,0,0.8951,0,9.1310997,0,0,0,0,0,0,6.3639002,0,2.8578,0,0,0,0,0,15.8074,8.5002003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1506,0,2.1185999,0,0,3.2181001,0,0,0,1.1753,1.7878,0,0.44760001,0,9.1310997,0,0,0,0,0,0,6.3639002,0,2.8578,0,0,0,0,0,15.8074,8.5002003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,116,277.06723,143,299.03705,38,13.523146,1.7391304,1.9663072,0.27193251,673,3.5421052,18.682325,21,1.8833832,0.19996537,276.56827,72.290474,83.832298,43.25,2921,4613.6294,10.46,10,2841,6824.3706,67.300003,45,446,46,24.464911,5.7148404,2.2225232,245,117,5.8499999,0.79500002,11.605396,6.376811,5.8734589,3.7624843,2.849911,1.8667876,0.58026981,0.28985506,0.16315164,0.076785393,0.041910455,0.021706831,466.22858,38.596905,1.5099181,175,0.86956519,7.5,3.7777779,3.2986112,2.2227778,1.1847222,0.5568254,0.055555556,0,0,0,0.34090909,0.10493827,0.086805552,0.061743826,0.035900675,0.0293066,0.009259259,0,0,0,0.6688633,1780,47.25238,72.290474,66.505043,0,0,10.375,6,24,0,0,0,0,18,0,5,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,542.75122,556.14221,542.44275,699.1106,731.69824,2.4221041,2.3786626,2.4230592,1.9138283,1.8336703,7,4,0.75,1.9711962,15.706742,9.8278046,10.708771,8.4359789,7.0542722,5.9475884,14.706742,9.2504549,9.8922749,7.9116015,6.6336718,5.1063695,0.73533714,0.42047521,0.2747854,0.16146126,0.097553998,0.063041598,2.9014237,169.16013,15.666608,5.1566515,4.1694512,4.039362,0.62398809,0.36654463,0.20563987,0.13098629,46.583332,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,22,14,16,3,1,0.33333334,3,31,-15,0.69999999,-2.1428571,0.071428575,332.09256,0,0,0,0,0,0,0,332.09256,50.678848,15.043115,45.990231,9.7519655,12.353073,5.4481936,0,0,0,192.82713,9.7519655,30.791382,9.7068186,0.44725937,0,30.630606,46.35144,140.32822,32.476208,20.071724,3.556777,7.9801702,0,0,179
+n1cccc(NCc2cc(ccc2)-c2cccnc2)c1N,BACE_189,0,,4,276.33569,2.2346001,2,2,4,21,0,0,3,63.830002,44.334999,86.700699,41.577,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,11,0,0,0,0,5,0,0,0,1,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.2228999,0,0,37.183498,0,0,0,0,10.6176,0,0,0,8.9688997,0,0,5.4653001,0,0,0,0,11.255,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.2228999,0,0,3.3803,0,0,0,0,2.1235001,0,0,0,8.9688997,0,0,5.4653001,0,0,0,0,5.6275001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106,258,121,279,29,15.890269,2.0655737,2.1311879,0.2508617,1028,4.8952379,21.070179,14,2.6840172,0.27606729,10.908712,68.745415,95.900673,44,4534,7331,15.718821,5,4729,12082,97.904762,71,565,60,10.527626,1.8237897,1.1519315,425,197,9.3809528,1.5056689,11.529737,6.7647114,4.7318344,3.2433479,2.1586604,1.0647858,0.54903513,0.2941179,0.15772782,0.085351259,0.046927404,0.025970386,818.66669,64.688652,4.2955546,216,0.88235366,3,2,0.8125,0.63555557,0.4861111,0.14285713,0.17708333,0.15570672,0.048749998,0.032955822,0.13043478,0.06666667,0.028017242,0.027632851,0.02209596,0.006802721,0.009837963,0.010380449,0.00375,0.003295582,0.30561864,3875,44.218807,68.745415,63.655922,0,0,10.5,35,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,786,786.71423,786.10626,946.24066,990.53333,1.8521318,1.8504976,1.8518884,1.5482455,1.4816772,12,6,1,1.4234293,14.493353,10.3265,8.7899723,7.3746915,5.9001751,3.4012001,14.493353,10.3265,8.7899723,7.3746915,5.9001751,3.4012001,0.69015968,0.44897825,0.29299906,0.19407082,0.12826467,0.082956098,3.4831641,153.62181,15.879017,8.0222225,7.7051129,6.0659523,0.56417233,0.3263509,0.17300522,0.092696786,44.333332,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,23,18,18,3,3,1,1,33,-15,0.85714287,-1.6666666,0.16666667,334.77332,0,0,0,0,0,0,0,334.77332,6.176333,81.493027,88.056595,32.765686,6.5589094,4.6843634,0,0,7.0262613,108.01214,0,29.073814,9.4417677,0,0,34.319988,38.922573,62.813229,123.06808,37.133846,0,0,0,0,189
+Clc1cc(ccc1OCCCC)CSC(=[NH2+])N,BACE_192,0,,3.6777806,273.80209,2.3017001,2,0,7,17,0,0,1,86.139999,34.112,72.443703,33.047001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,3,0,0,0,1,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6566,0,10.7884,0,0,10.6269,0,0,0,2.5555,6.0674,0,0,0,9.1092997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1822004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.0502999,0,0,0,0,0,7.8260999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6566,0,2.6970999,0,0,3.5423,0,0,0,2.5555,2.0225,0,0,0,9.1092997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1822004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.0502999,0,0,0,0,0,7.8260999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,76,163.04938,82,158.11111,20,10.632773,1.7288135,1.8691005,0.30667382,618,4.5441175,17.670122,7,2.74894,0.3220219,92.363411,47.666378,72.390976,36.333332,2427,3447.7778,15.266436,4,2207,4318.5928,72.705879,54,318,56,13.950669,2.0644341,1.3014864,293,152,8.9411764,1.8269897,9.9096394,5.5506253,3.6578333,2.1572495,1.2443128,0.67779052,0.58291996,0.32650736,0.17418255,0.093793452,0.047858186,0.026068868,532,0,3.6590905,6,0.97952205,3.5,1.5555556,0.6875,0.81333333,0.40277779,0.30448979,0.16145833,0.069790877,0.039999999,0.03305785,0.20588236,0.074074075,0.034375001,0.047843136,0.025173612,0.021749271,0.01467803,0.011631813,0.007999999,0.008264463,0.4434073,2227,31.581125,47.666378,57.983639,0,0,9.3611107,2,16,4,0,0,14,0,0,0,6,0,0,3,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,437.46848,496.73825,437.29489,647.13159,646.15125,3.1159165,2.7621155,3.1170654,2.138561,2.1465321,12,6,1,2.1906934,13.526916,8.8730278,7.9511347,5.7159815,4.2359324,3.0976636,12.673362,8.130229,6.8834205,4.7862954,3.4869869,2.3973091,0.74549186,0.47824878,0.32778192,0.20809981,0.13411488,0.092204191,2.9551542,99.850647,16.011574,8.9548903,8.6363964,8.4342289,0.54831934,0.28339595,0.13863516,0.083199516,38.111111,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,17,6,6,1,1,1,1,11,-5,0.35294119,-1.6666666,0.16666667,344.6221,10.525093,0,0,0,0,0,0,334.09702,52.119305,25.739992,44.735512,9.7519655,2.646255,6.9821577,0,0,0,202.64691,9.7519655,0,23.378139,0,0,50.242161,41.320694,101.31642,68.020782,20.071724,0,0,5.8564219,24.663788,192
+n1c2c(nc(N)c1N1CCCC1)cccc2,BACE_200,0,,3.0604808,214.2664,2.2544,2,1,1,16,0,0,3,55.040001,32.667999,64.746597,28.818001,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,4,0,0,0,0,2,2,0,0,1,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.2671,0,0,13.0784,0,0,0,0,3.4881999,3.4886999,0,0,9.0588999,0,0,0,0,0,0,0,12.0167,3.9342,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.8168001,0,0,3.2695999,0,0,0,0,1.7441,1.7444,0,0,9.0588999,0,0,0,0,0,0,0,6.0084,3.9342,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,86,200,102,227,23,12.424533,2.0869565,2.173923,0.28370041,415,3.4583333,15.824076,14,2.2028196,0.25186801,7.5498343,49.140476,62.911537,34,1918,2899,8.390625,5,1981,4238,51.875,38,222,28,10.31441,1.9511867,1.1244445,221,100,6.25,1.03125,9.056819,5.6165152,4.1153231,2.9836848,1.718814,1.3182648,0.56605119,0.31202862,0.16461293,0.087755434,0.041922294,0.027463851,282.85715,28.937714,2.0751863,175,0.93608582,2.5,1.7777778,0.77777779,0.98666668,0.42722222,0.12081632,0.043438207,0.009566326,0,0,0.1388889,0.071111113,0.033816423,0.049333334,0.026701389,0.012081632,0.007239701,0.004783163,0,0,0.34395564,1121,33.979366,49.140476,48.740105,0,0,8,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,297.85715,298.38635,297.93588,416.58267,449.39999,2.3427472,2.3385046,2.3421147,1.6673591,1.5447761,8,4,1,1.656859,10.957819,7.8433366,6.9616961,6.0521765,4.6045446,3.6614535,10.957819,7.8433366,6.9616961,6.0521765,4.6045446,3.1698718,0.68486369,0.43574092,0.27846783,0.17800519,0.11230596,0.073717952,2.8937256,113.40906,11.111111,4.704,4.8166351,3.2666667,0.57745534,0.34561062,0.19620539,0.11130995,32.666668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,18,15,17,3,1,0.33333334,3,33,-16,0.9375,-2.1333334,0.06666667,262.01184,0,0,0,0,0,0,0,262.01184,21.821465,47.173035,38.955261,0,0.7049579,0,8.5964499,0,14.052523,130.70816,0,13.558003,18.883535,0,0,17.159994,26.05872,100.58228,51.645077,34.124249,0,0,0,0,200
+O=C1NC(=NC(=C1)CCC)N,BACE_205,0,,2.6989701,153.1817,0.92820001,2,2,2,11,0,0,1,71.769997,28.500999,44.790501,18.617001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,1,0,0,0,1,2,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3706002,0,5.0862002,0,0,2.7846999,0,0,0,0.65280002,3.0692999,0,0,0,8.257,0,0,0,3.8317001,0,0,0,5.5608001,0,0,0,0,0,0,13.0769,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3706002,0,2.5431001,0,0,2.7846999,0,0,0,0.65280002,1.5346,0,0,0,8.257,0,0,0,3.8317001,0,0,0,5.5608001,0,0,0,0,0,0,13.0769,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,152,54,146,12,6.7615728,1.6923077,1.8490804,0.38457066,158,2.8727272,11.041068,6,1.8676339,0.30640545,16.911535,26,36.71558,24.5,647,1200,5.1074381,3,549,1670,28.727272,21,85,21,12.212462,3.8103743,1.8463426,103,54,4.909091,0.8429752,6.424376,3.5780234,2.3719697,1.3191755,0.9127872,0.37931484,0.5840342,0.32527485,0.1694264,0.087945037,0.048041429,0.029178064,128,0,1.9449294,6,0.97582453,3,0.66666669,0.9375,0.53333336,0.2013889,0.039999999,0,0,0,0,0.27272728,0.047619049,0.078125,0.053333335,0.040277779,0.013333333,0,0,0,0,0.50541574,363,19.142857,26,32.999794,0,0,6.75,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,117.08334,117.19981,117.10317,147.54236,155.50591,3.1785777,3.1751983,3.1780164,2.5181015,2.3906381,6,3,1,2.3029892,8.2675848,5.2195454,4.5721507,2.9730659,2.7575836,1.2270955,8.2675848,5.2195454,4.5721507,2.9730659,2.7575836,1.2270955,0.7515986,0.47450411,0.32658219,0.19820438,0.14513598,0.094391964,2.2410092,54.712116,9.090909,4.1326532,4.4444447,3.4154158,0.55151516,0.29219776,0.17213634,0.081400268,28.5,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,11,6,6,1,1,1,1,11,-5,0.54545456,-1.6666666,0.16666667,212.33794,0,0,0,0,0,0,0,212.33794,18.919411,28.337147,63.260818,0,0,0,4.988153,0,0,96.832405,0,36.56451,9.4417677,0,0,14.755086,4.1643243,90.270241,10.762156,20.071724,19.40402,0,6.9041042,0,205
+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,,9,685.8009,2.602,5,3,11,48,0,5,5,141.24001,122.919,176.4442,80.085999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,8,0,0,10,4,0,0,2,8,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,4,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.4145,0,19.6089,0,0,32.914398,4.6069999,0,0,2.3494999,12.6718,0,0,0,0,4.9173999,0,5.882,0,0,0,0,0,7.6827998,0,0,0,0,18.4666,73.061897,8.7416,0,0,0,35.9235,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0193999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1381998,0,2.4511001,0,0,3.2914,1.1518,0,0,1.1748,1.584,0,0,0,0,4.9173999,0,5.882,0,0,0,0,0,3.8413999,0,0,0,0,18.4666,18.265499,8.7416,0,0,0,17.9617,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0193999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,254,699.02368,299,560.23077,80,33.520184,1.8402556,2.010407,0.17272167,9024,8,41.161297,34,3.3109741,0.19152629,254458.91,233.3163,283.67166,105.66666,38385,63014.078,62.583332,18,40133,107594.92,376,250,6048,303,93.629128,6.7957644,5.7574048,1575,738,15.375,2.0989583,27.663027,16.637894,13.467148,9.6998186,6.9060068,4.3946042,0.57631302,0.31995949,0.17956197,0.099998131,0.057074435,0.032795552,7810.3335,543.00726,6.0576658,6480,0.9598785,12.5,6.2222223,4.75,3.1516666,2.1358333,1.3950113,1.0841837,0.97129315,0.69468361,0.60759103,0.24038461,0.08296296,0.059374999,0.03843496,0.025426587,0.016807364,0.012606787,0.011563013,0.008471752,0.007691026,0.49603304,51186,120.55886,233.3163,152.60205,0,0,27.277779,39,162,23,0,70,0,0,0,136,42,0,128,0,0,0,0,0,20,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,7318.2129,7686.1587,7315.8457,9720.7021,9972.377,1.5617038,1.4903939,1.5620241,1.1911123,1.1626377,20,10,1,1.2775389,34.836845,23.637287,22.919037,18.760576,15.229712,11.058197,34.586845,22.848612,21.600105,17.446188,14.108951,9.5691404,0.7205593,0.43939641,0.28800142,0.17985761,0.1166029,0.074179381,5.2448916,524.80072,39.586784,17.938362,15.110232,14.79421,0.59045136,0.34488228,0.18590483,0.10262936,122.47222,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,48,52,29,29,5,5,1,1,53,-24,0.60416669,-1.6551725,0.1724138,816.60651,1.7809315,0,0,0,0,0,0,814.82556,90.179482,102.3652,137.94724,0,12.653861,12.522928,0,0,35.550434,425.38739,28.423664,35.876671,43.034393,33.433266,0,17.159994,101.10316,208.37418,278.05728,22.982132,-0.073279694,23.571255,0,24.663788,235
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N,BACE_243,1,,8.5228786,458.53549,2.8555,5,0,5,33,0,2,5,136.08,75.751999,125.6862,57.421001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,1,0,1,2,6,0,1,0,1,0,0,0,0,1,0,1,1,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.4478998,0,4.1237998,0,0,29.697201,0.91030002,0,3.0328,2.6296999,11.4221,0,0.29280001,0,9.6816998,0,0,0,0,10.7591,0,7.0401001,6.3295999,6.8390002,0,0,0,0,0,16.909401,7.9421,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6356001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7239001,0,2.0618999,0,0,3.2997,0.91030002,0,3.0328,1.3148,1.9037,0,0.29280001,0,9.6816998,0,0,0,0,10.7591,0,7.0401001,6.3295999,3.4195001,0,0,0,0,0,16.909401,7.9421,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6356001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184,466.44446,227,484.66666,61,24.561384,1.9507389,2.1049345,0.20177789,3006,5.693182,29.916689,29,2.8789968,0.19927807,625.43744,143.87093,171.01195,71,13161,21715.334,33.217632,13,13863,37431.332,182.18182,121,2019,154,34.779701,6.342701,2.0774157,783,359,10.878788,1.594123,18.22588,10.43,8.1461296,6.31919,4.1926012,3.0196736,0.55229938,0.28189188,0.14811146,0.078989878,0.040704865,0.022203483,2235.3679,222.14095,3.6123164,5220,0.84567571,7.5,5.1111112,2.8472223,2.751111,1.7822223,1.0068027,0.79875284,0.54073757,0.33063272,0.19763494,0.2027027,0.092929296,0.046675775,0.045100182,0.031825397,0.018996278,0.015070808,0.011265366,0.009184242,0.007601344,0.47375005,12574,82.92173,143.87093,104.68429,0,0,16.944445,91,71,30,0,0,0,0,0,7,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2365.8096,2395.2649,2366.1636,2968.4607,3102.2034,1.7157013,1.6898696,1.7154629,1.3844236,1.3311794,14,7,1,1.360902,23.518114,16.416819,15.061934,14.1819,11.163637,9.4944057,23.164562,15.962694,14.526858,13.452344,10.54622,7.9053416,0.70195639,0.43142417,0.26412469,0.1681543,0.10239048,0.06274081,4.1585193,336.77551,25.162222,10.46932,7.9934235,7.982769,0.59011543,0.3720673,0.20446309,0.11717486,75.75,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,27,5,4,0.80000001,1.25,50,-23,0.78787881,-1.7692307,0.15384616,495.31299,0,0,0,0,0,0,0,495.31299,49.542377,54.52359,94.403648,28.052547,34.074226,5.0651884,1.4449441,0,7.0262613,221.18022,9.7519655,31.49634,19.148586,18.7297,15.935058,17.159994,54.19133,137.96048,146.95439,26.626783,9.3782053,7.9801702,0,0,243
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N,BACE_246,1,,8.2218485,453.51901,2.7507999,5,0,4,33,0,2,5,150.64,78.751999,124.9607,56.800999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,9,1,0,2,2,6,0,1,0,1,0,0,0,0,2,0,1,1,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7314,0,3.7979,0,0,28.4911,0.79390001,0,6.0700002,2.4421,10.3033,0,0.1804,0,9.5549002,0,0,0,0,21.841101,0,6.8868999,5.9821,6.4811001,0,0,0,0,0,16.665701,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5467999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7314,0,1.899,0,0,3.1657,0.79390001,0,3.0350001,1.221,1.7172,0,0.1804,0,9.5549002,0,0,0,0,10.9205,0,6.8868999,5.9821,3.2406001,0,0,0,0,0,16.665701,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5467999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184,470.44446,227,490.66666,61,24.561384,1.9507389,2.1049345,0.20177789,3006,5.693182,29.916689,29,2.8789968,0.19927807,625.43744,143.87093,171.01195,70.5,13161,22265.334,33.217632,13,13863,39361.332,182.18182,121,2019,154,37.227562,6.3089433,2.1312704,783,359,10.878788,1.594123,17.764845,10.291234,8.1032333,6.2555366,4.1497989,2.975976,0.53832865,0.27814147,0.14733152,0.078194208,0.040289313,0.021882176,2235.3679,222.14095,3.6123164,5220,0.83442444,7.5,5.1111112,2.8472223,2.751111,1.7822223,1.0068027,0.79875284,0.54073757,0.33063272,0.19763494,0.2027027,0.092929296,0.046675775,0.045100182,0.031825397,0.018996278,0.015070808,0.011265366,0.009184242,0.007601344,0.47375005,12574,82.92173,143.87093,103.92249,0,0,16.694445,137,39,38,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2369.6428,2399.0264,2369.9392,2874.8188,2990.1858,1.7127528,1.6868308,1.7125467,1.4162734,1.3663805,14,7,1,1.360902,23.518114,16.416819,15.061934,14.1819,11.163637,9.4944057,23.164562,15.962694,14.526858,13.452344,10.54622,7.9053416,0.70195639,0.43142417,0.26412469,0.1681543,0.10239048,0.06274081,4.1585193,336.77551,25.162222,10.46932,7.9934235,7.982769,0.59011543,0.3720673,0.20446309,0.11717486,78.75,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,27,5,4,0.80000001,1.25,50,-23,0.78787881,-1.7692307,0.15384616,472.12701,0,0,0,0,0,0,0,472.12701,36.84874,54.52359,111.85098,18.300581,53.82402,0,1.4449441,0,7.0262613,188.30789,0,31.49634,19.148586,37.012142,15.935058,17.159994,54.19133,125.26685,115.54942,39.00893,9.3782053,7.9801702,0,0,246
+O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2,BACE_282,1,,9,612.7782,5.9232998,5,3,7,45,0,2,6,104.71,94.751999,159.495,78.612,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,10,0,0,11,3,0,0,2,7,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.1388,0,27.537901,0,0,45.9739,5.1915998,0,0,2.8348999,18.849899,0,2.1396999,0,0,5.6652002,0,6.3196998,0,0,0,0,0,3.6536,0,0,0,0,18.7047,35.562901,18.9627,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0693998,0,2.7537999,0,0,4.1794,1.7305,0,0,1.4174,2.6928,0,2.1396999,0,0,5.6652002,0,6.3196998,0,0,0,0,0,3.6536,0,0,0,0,18.7047,17.781401,9.4813995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,242,551,286,562,73,33.690083,1.9926199,2.1141829,0.1722856,7415,7.4898992,38.971115,34,3.0906284,0.19076073,1293.5277,214.60368,260.13245,96.5,32592,47953,49.323456,15,35154,75268,329.55554,225,4705,245,50.769264,6.8788309,2.1368265,1347,614,13.644444,1.9792593,26.465849,16.533291,13.14351,9.3758945,6.2126307,4.3383012,0.58813,0.3306658,0.18511985,0.1019119,0.055469915,0.031899273,5655.0181,517.51886,5.28297,47520,0.99199742,10,5,2.9791667,2.2805555,2.0133333,1.3054421,0.84637189,0.86018205,0.48657405,0.35118863,0.2,0.073529415,0.040810503,0.030818317,0.024552846,0.01517956,0.009957316,0.010363639,0.00640229,0.005164539,0.41161388,39373,112.91029,214.60368,135.67581,0,0,23.25,18,88,0,0,0,0,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6280.2383,6286.4214,6281.4307,8138.2788,8602.2822,1.3426514,1.3413128,1.3423965,1.0390834,0.98355752,17,9,0.8888889,1.1405737,31.390329,21.792463,20.010281,16.618078,12.879615,9.9251366,31.390329,21.792463,20.010281,16.139524,12.879615,9.4348879,0.69756287,0.43584928,0.28183493,0.18134297,0.11499656,0.073138662,5.1750083,489.56171,34.848,17.59429,14.564834,13.625019,0.58647269,0.34242016,0.17917839,0.10335196,96.25,1,0,1,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,45,50,36,38,6,4,0.66666669,1.5,72,-34,0.80000001,-1.8888888,0.11111111,789.28302,6.2302933,0,0,0,0,0,0,783.05273,82.235909,105.48208,94.436279,23.953293,10.296313,14.81474,0,0,0,458.06442,37.923359,35.876671,7.2262611,0,0,63.511436,72.592865,292.7962,218.89075,11.941755,0,23.859961,0,24.663788,282
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1,BACE_307,1,,8.5228786,625.72583,3.7518001,6,4,16,45,0,2,3,128.07001,114.503,167.9243,76.181,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,1,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,10,2,0,0,3,8,0,0,0,0,1,0,1,0,0,0,1,0,1,0,0,0,0,2,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.254999,0,18.361,0,0,33.630001,1.7805001,0,0,4.0897002,12.9808,0,0,0,0,4.8944001,0,5.8123999,0,0,0,5.3179998,0,4.1978002,0,0,0,0,31.3139,36.885201,8.0414,0,0,0,35.4762,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3137999,0,2.6229999,0,0,3.3629999,0.89020002,0,0,1.3631999,1.6226,0,0,0,0,4.8944001,0,5.8123999,0,0,0,5.3179998,0,4.1978002,0,0,0,0,15.657,18.4426,8.0414,0,0,0,17.7381,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,220,647,251,585,69,29.936663,1.7880795,1.9449946,0.18276723,7854,7.9333334,39.336754,23,3.2449732,0.2017751,457722.03,204.96916,262.5264,100,32030,54750,61.176296,14,32077,92764,349.06668,235,5133,277,72.369308,6.6869516,2.4439707,1356,663,14.733334,2.074074,26.224829,15.098244,10.985803,7.3654456,5.0882597,3.0253768,0.58277398,0.32123923,0.17437783,0.094428793,0.053002704,0.029954227,7106.3335,268.4111,5.8970194,216,0.9637177,10.5,4.6666665,3.375,2.5288889,1.9236112,1.3444898,0.89930558,0.92113882,0.52499998,0.44658706,0.22340426,0.074074075,0.048913043,0.036126982,0.026350837,0.017690655,0.011832967,0.012120248,0.006907895,0.006289959,0.45742095,43830,106.13438,204.96916,136.76932,0,0,26.5,42,138,0,0,76,0,0,0,94,0,0,106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6620.0713,6628.1113,6618.105,8440.293,8948.292,2.0113924,2.0090911,2.0117683,1.5982344,1.5124342,19,10,0.89999998,1.70074,32.932148,21.57365,18.77676,15.008093,11.908308,8.0596685,32.932148,21.57365,18.77676,15.008093,11.908308,8.0596685,0.73182547,0.45901385,0.29804382,0.19241144,0.12404488,0.079798698,5.061882,446.14108,39.322094,20.407488,16.223185,17.83256,0.56656086,0.33049983,0.1750274,0.09602163,114.5,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,47,18,18,3,3,1,1,33,-15,0.40000001,-1.6666666,0.16666667,821.39203,1.7809315,0,0,0,0,0,0,819.61108,92.800079,102.43847,125.76672,9.7519655,24.228867,16.425537,0,0,35.550434,414.42993,28.171394,54.294216,43.034393,0,11.863713,37.771442,88.147522,261.31158,205.35957,35.014828,0,31.759581,0,24.663788,307
+S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,BACE_311,1,,8.5228786,547.62567,3.2988999,3,3,9,37,1,5,3,114.61,106.251,133.22771,59.375,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,6,4,0,0,0,6,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.9517,0,8.1837997,0,0,22.790701,2.3817999,0,0,0,9.7093,0,-2.2488,0,9.0995998,4.9063001,0,0,0,0,0,0,0,0,0,0,0,0,17.5469,35.320202,7.4063001,0,0,0,66.634499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5383,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4878998,0,2.0459001,0,0,3.7983999,0.59539998,0,0,0,1.6181999,0,-1.1244,0,9.0995998,4.9063001,0,0,0,0,0,0,0,0,0,0,0,0,17.5469,17.660101,7.4063001,0,0,0,16.6586,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5383,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,198,585.02368,228,439.46155,60,23.462772,1.6754717,1.8853792,0.20644784,4718,7.084084,33.692253,28,3.1054406,0.22445314,989975.94,158.14983,204.30313,83.666664,19367,34361.77,43.813004,16,19349,59210.617,255.02702,180,2776,163,82.397881,6.4254069,5.924109,1015,494,13.351352,2.2878013,21.647554,12.752172,11.665253,7.3687019,5.2355065,3.3507261,0.585069,0.3269788,0.19442087,0.10679279,0.063078396,0.036420938,3993.6667,182.61346,5.9343772,216,0.98093635,13.5,5.5555558,3.5625,2.9200001,1.7777778,1.2636734,0.9548611,0.78533638,0.57687497,0.39240894,0.34615386,0.092592597,0.059374999,0.054074075,0.031746034,0.022169709,0.017051091,0.015398752,0.012018229,0.008918385,0.65057933,24705,87.703651,158.14983,116.54319,0,0,22.777779,9,48,11,0,62,0,0,0,35,13,0,132,0,0,0,0,0,37,0,0,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,3903.6011,3999.0154,3899.1384,5169.0654,5418.0566,1.9310269,1.8800026,1.9325817,1.4929311,1.4362838,17,9,0.8888889,1.6038365,28.008783,17.812717,19.583286,13.637847,10.425294,7.9148192,27.758783,16.959164,18.297056,12.823072,9.3952637,6.9892759,0.75023741,0.43485036,0.30495092,0.18584163,0.11319595,0.075970389,4.3840017,350.88205,31.787863,12.417627,11.72336,10.668373,0.61843628,0.33067498,0.14803597,0.087569043,105.80556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37,39,18,18,3,3,1,1,33,-15,0.48648649,-1.6666666,0.16666667,652.92694,1.7809315,0,0,0,0,0,0,651.146,60.473282,71.510376,86.719269,9.7519655,61.994183,15.429726,0,0,17.775217,329.27295,28.171394,12.853045,51.570648,54.055416,0,56.657166,37.954151,187.51576,152.09631,36.498634,0.98091304,8.1883268,0,26.385181,311
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C,BACE_334,1,,8.3010302,452.60889,2.4891,4,3,9,33,0,3,4,88.059998,69.417,127.6787,57.630001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,7,4,0,0,1,4,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.1244,0,21.3981,0,0,28.1752,7.7357998,0,0,1.5286,11.4656,0,1.5189,0,0,5.5086002,0,5.987,0,0,0,0,7.2368999,0,0,0,0,0,17.8465,16.4487,9.6142998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7080998,0,3.0569,0,0,4.0250001,1.9339,0,0,1.5286,2.8664,0,1.5189,0,0,5.5086002,0,5.987,0,0,0,0,7.2368999,0,0,0,0,0,17.8465,16.4487,9.6142998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174,373,202,380,49,23.750454,1.9130435,2.053839,0.20519371,3338,6.3219695,30.531487,24,2.8497765,0.22116153,836.31335,134.58128,174.57704,70.5,14314,20797,33.88797,11,14864,31046,202.30302,141,2023,139,31.802555,5.0797634,1.9957894,837,391,11.848485,1.516988,20.088875,12.336812,10.320654,6.4321079,5.2636237,3.4622734,0.6087538,0.34268922,0.20236576,0.10544439,0.061924983,0.035693541,2832.5571,214.07652,5.1977129,840,1.0280677,8.5,2.8888888,2.5625,2.1822221,1.0416666,0.9730612,0.65625,0.48425296,0.39999998,0.29741862,0.2361111,0.058956917,0.05229592,0.043644443,0.020032052,0.020272108,0.013962766,0.011261697,0.009523809,0.007081396,0.46606082,15305,76.742798,134.58128,98.230621,0,0,17.25,16,45,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2923.7144,2926.0547,2924.1348,3573.4155,3739.8767,1.5588998,1.5576111,1.5586706,1.2742254,1.2176232,15,8,0.875,1.3695859,23.424074,15.832937,14.938444,10.773746,9.5854454,7.0316396,23.424074,15.832937,14.938444,10.773746,9.122057,7.0316396,0.70982045,0.43980381,0.29291067,0.17661877,0.11261798,0.072491132,4.3390636,304.45685,26.074074,12.807997,11.995002,10.119899,0.58185428,0.31563187,0.17576073,0.1047461,69.416664,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,36,19,21,4,2,0.5,2,40,-19,0.57575756,-2,0.10526316,620.97546,1.7809315,0,0,0,0,0,0,619.19452,72.278427,63.243034,89.010406,20.673861,7.938765,0,0,0,7.4070859,360.42386,28.171394,24.717337,9.4417677,0,0,63.511436,34.142242,278.01813,105.97823,28.755558,15.387257,8.1883268,0,24.663788,334
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1,BACE_351,1,,8.2160969,411.47079,6.0237999,2,0,3,31,0,1,5,60.380001,70.085999,109.9937,54.696999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,9,1,0,2,2,7,0,1,0,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7788,0,3.013,0,0,30.382601,2.0448999,0,9.7671003,2.1902001,11.7289,0,-0.087800004,0,9.4566002,0,0,0,0,0,0,6.6696,0,0,0,3.1238999,0,0,0,15.4617,0,0,0,0,17.696699,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8894,0,3.013,0,0,3.3757999,2.0448999,0,4.8835001,1.0951,1.6756001,0,-0.087800004,0,9.4566002,0,0,0,0,0,0,6.6696,0,0,0,3.1238999,0,0,0,15.4617,0,0,0,0,17.696699,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,176,436,218,464,58,23.175091,1.947644,2.1118906,0.20772524,2387,5.1333332,28.131104,29,2.6383753,0.18882529,788.69641,133.90118,155.40768,66,10614,17104,27.419355,13,11285,28835,154,97,1767,136,35.64114,6.7961216,2.3105085,643,292,9.4193544,1.3361082,17.445707,10.344596,8.3221149,6.1481285,4.4962187,2.8334808,0.5627647,0.29555988,0.15702105,0.08089643,0.043652609,0.021796007,1838.9656,193.85033,2.9396946,3132,0.88667965,7.5,4.9444447,3.6736112,2.3355556,1.5772222,1.2205442,0.7986111,0.43487024,0.17657407,0.12876032,0.21428572,0.098888889,0.063338123,0.038925927,0.025856102,0.020008922,0.015972223,0.01175325,0.007357253,0.00804752,0.49638641,8903,78.134804,133.90118,92.152748,0,0,15.5,12,16,0,0,15,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1840.8214,1842.0945,1839.8964,2059.0964,2124.978,1.8579198,1.8568074,1.8585875,1.6839464,1.6401122,12,6,1,1.441156,21.750347,14.896721,14.118105,12.492125,10.448528,7.8881102,21.750347,14.896721,14.118105,11.91721,10.448528,7.6047921,0.70162416,0.42562062,0.26637933,0.16324945,0.10144202,0.06132897,3.9897978,315.10413,22.719538,10.055037,6.9627953,7.3692193,0.60124981,0.37187931,0.20699067,0.12158407,71.583336,1,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,35,24,26,5,3,0.60000002,1.6666666,49,-23,0.77419353,-1.9166666,0.125,459.97845,32.825138,0,0,0,0,0,0,427.15332,37.06987,69.437614,55.823608,15.371257,23.815825,5.6801744,0,28.375778,17.775217,206.62912,-0.30091545,40.498199,17.775217,0,14.038015,34.319988,53.314701,153.17761,113.55472,26.696823,0,0,6.9041042,0,351
+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,,8.0969105,616.67102,3.95,3,3,11,43,1,3,5,122.62,115.836,152.78819,72.18,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,6,0,0,12,2,0,0,1,6,2,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,3,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4863,0,12.5484,0,0,40.6469,1.9122,0,0,0.92400002,10.3895,3.9518001,-3.8898001,0,0,4.5960002,0,5.7374001,0,0,0,0,0,0,0,3.5455,0,0,17.448601,49.101002,7.4808998,0,0,0,47.2943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.2402,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4863,0,2.0913999,0,0,3.3872001,0.95609999,0,0,0.92400002,1.7316,1.9759001,-3.8898001,0,0,4.5960002,0,5.7374001,0,0,0,0,0,0,0,3.5455,0,0,17.448601,16.367001,7.4808998,0,0,0,15.7648,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.2402,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,232,677.02368,272,552.0769,73,30.512028,1.8695652,2.0331414,0.1810358,6950,7.6965671,37.952271,33,3.0843294,0.20721181,32588.811,198.07405,247.65857,95.666664,29903,52460.078,52.959438,16,31519,96182.695,323.25583,221,4397,227,81.164291,6.6183772,5.695735,1280,593,13.790698,2.1406167,23.771315,14.595648,11.299315,7.9922233,5.5769482,3.7582047,0.55282128,0.31054571,0.16375819,0.091864638,0.050242778,0.027233368,5886.793,454.80658,6.2868185,6840,0.93163711,11.5,5.1111112,3.7291667,3.1005554,1.888889,1.4163718,0.66496599,0.67422527,0.61438268,0.3941516,0.24468085,0.074074075,0.051084474,0.044293649,0.027777778,0.021790337,0.010555016,0.011237088,0.009308829,0.00588286,0.49480209,38486,106.28675,198.07405,137.77002,0,0,24.777779,20,90,19,0,96,0,0,0,58,18,0,210,0,0,0,0,0,48,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5626.96,5733.5718,5623.4429,7448.6318,7780.4761,1.4852101,1.4596226,1.4857522,1.1361678,1.0886433,17,9,0.8888889,1.2089257,31.027445,21.284357,21.329632,16.247694,13.187455,10.477577,30.777445,20.430803,20.020464,15.429749,12.383763,9.3747292,0.71575457,0.43469796,0.29015163,0.17735344,0.11156543,0.070486687,4.9954381,449.03989,34.652401,15.038876,12.800067,12.119375,0.59545958,0.33349937,0.17392746,0.10487889,115.38889,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,43,47,25,30,5,0,0,0,60,-30,0.58139533,-2.4000001,0,679.07861,1.7809315,0,0,0,0,0,0,677.29767,50.863785,111.64922,113.07536,19.376854,68.653397,5.0651884,4.2982249,0,0,306.09659,18.118513,17.938335,15.23396,87.850845,0,78.945702,39.361153,112.60794,234.70734,31.704149,0,16.510536,0,26.100143,368
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1,BACE_396,1,,8,690.79578,5.5138001,6,3,18,50,0,2,4,113.94,122.17,186.6906,86.973,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,14,2,0,0,2,10,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.072399,0,18.452101,0,0,47.475399,1.7939,0,0,2.4080999,16.5555,0,0,0,0,4.9212999,0,5.8727999,0,0,0,0,0,4.2339001,0,0,0,0,17.934299,37.440899,24.614599,0,0,0,35.806099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2680998,0,2.6359999,0,0,3.3910999,0.89700001,0,0,1.2041,1.6556,0,0,0,0,4.9212999,0,5.8727999,0,0,0,0,0,4.2339001,0,0,0,0,17.934299,18.720501,8.2048998,0,0,0,17.903,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,248,721,283,664,76,34.501011,1.8518518,1.9937558,0.17024881,10451,8.5314283,42.78191,27,3.3386886,0.1945916,164345.02,237.88863,300.65753,110.5,43373,72795,74.838402,15,44345,123834,418.04001,281,6852,328,75.593071,6.9422588,2.4441478,1682,807,16.139999,2.1456001,28.956299,16.766624,12.025011,8.0663214,5.6318784,3.1984172,0.579126,0.31635141,0.16936634,0.091662742,0.051198896,0.028056292,9251,468.20911,5.973618,1296,0.94905424,11.5,4.4444447,3.625,2.7111111,1.7361112,1.5053061,1.0104166,0.97430086,0.62312502,0.61167222,0.21698113,0.062597811,0.047697369,0.035672516,0.021976091,0.018136218,0.011482008,0.010825565,0.006923611,0.006721673,0.43229231,62048,120.12641,237.88863,152.66922,0,0,28.75,20,129,0,0,52,0,0,0,143,0,0,134,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8598.417,8608.7422,8596.8359,11598.554,12350.796,1.7490786,1.7470815,1.7492311,1.3114917,1.2346513,21,11,0.90909094,1.4425416,36.045029,24.112457,21.027876,16.830915,13.728216,9.1612186,36.045029,24.112457,21.027876,16.830915,13.728216,9.1612186,0.7209006,0.45495203,0.29616728,0.1912604,0.12480196,0.080361567,5.5009995,522.57172,42.621586,22.306263,18.667183,19.014566,0.56647617,0.32756028,0.1757956,0.096190132,122.16666,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,53,24,24,4,4,1,1,44,-20,0.47999999,-1.6666666,0.16666667,890.04041,1.7809315,0,0,0,0,0,0,888.25946,95.47303,136.75847,94.147575,29.003626,10.007607,31.621101,0,0,35.550434,457.47858,47.423054,35.876671,43.034393,0,0,37.771442,110.08928,241.13289,291.4628,35.014828,0,23.571255,0,24.663788,396
+Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1,BACE_398,1,,8,422.42731,3.9981999,4,0,4,31,1,1,4,80.809998,80.419998,112.8663,52.706001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,9,0,0,0,2,8,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.1791,0,0,0,0,26.221001,0,0,0,1.7704,9.0143995,0,-0.65930003,0,9.2820997,0,0,0,0,0,0,6.2943001,4.7484002,2.6784999,0,0,0,0,0,16.4685,7.7666998,0,0,0,33.887901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7263999,0,0,0,0,2.9133999,0,0,0,0.88520002,1.1267999,0,-0.65930003,0,9.2820997,0,0,0,0,0,0,6.2943001,4.7484002,2.6784999,0,0,0,0,0,16.4685,7.7666998,0,0,0,16.943899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,170,514,210,502,60,21.788795,1.8325123,2.0195291,0.21423154,2416,5.1956987,28.084404,26,2.6838562,0.1915307,2790.7505,132.97762,155.88159,69,10337,18784,26.374609,13,10569,34374,155.87097,103,1639,128,50.706566,6.6959958,2.7946429,652,306,9.8709679,1.3673257,17.187569,9.4879923,7.2653804,5.4860663,3.7312601,2.2353046,0.5544377,0.27905861,0.14245844,0.074136026,0.039276421,0.019781455,1859.4,149.18793,3.2397516,1080,0.83717579,7.5,5.7777777,3.8611112,2.4688888,1.7297223,1.3967347,0.90458477,0.50343287,0.26281637,0.14845423,0.22058824,0.11328976,0.064351849,0.042567048,0.029822797,0.025865456,0.018091695,0.011707741,0.009062633,0.009896949,0.53534722,9140,77.318909,132.97762,93.909065,0,0,17.5,30,49,0,0,52,0,0,0,7,0,0,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,1871.1548,1873.2279,1869.2709,2264.7781,2378.022,2.066834,2.0649676,2.0683594,1.7667135,1.6981343,13,7,0.85714287,1.6120493,22.336134,14.789766,13.67387,12.586851,10.026066,7.1331687,22.336134,14.789766,13.67387,12.586851,10.026066,6.9331846,0.72052044,0.43499315,0.2681151,0.17009258,0.10553753,0.064196154,3.8489411,306.64517,24.021097,9.6282101,6.4785218,7.4606504,0.59844643,0.38097447,0.20434882,0.11269395,80.416664,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,23,23,4,4,1,1,42,-19,0.74193549,-1.6521739,0.17391305,467.70242,0,0,0,0,0,0,0,467.70242,48.332359,62.533512,66.194153,20.673861,21.558237,28.520578,0,0,25.797289,194.09244,9.7519655,30.791382,36.923801,18.222477,0,25.739992,60.85944,105.59057,134.79692,25.751898,3.2717392,16.002243,0,0,398
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC,BACE_413,1,,8,406.45599,2.8309,4,0,6,30,0,1,4,89.400002,71.418999,114.0788,51.428001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,9,0,0,0,2,5,0,1,0,1,0,0,0,0,0,0,1,2,1,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.3740997,0,8.5118999,0,0,28.5776,0,0,0,2.062,6.8252001,0,-0.4499,0,9.3844004,0,0,0,0,0,0,6.4349999,11.3899,2.8074999,0,3.5206001,0,0,0,16.5627,0,0,0,0,16.757401,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1870999,0,2.8373001,0,0,3.1752999,0,0,0,1.031,1.365,0,-0.4499,0,9.3844004,0,0,0,0,0,0,6.4349999,5.6950002,2.8074999,0,3.5206001,0,0,0,16.5627,0,0,0,0,16.757401,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,162,442,198,459,53,21.671013,1.9047619,2.0593021,0.21481292,2316,5.3241382,27.617456,24,2.8178561,0.2047139,481.78625,124.23972,150.46558,65.5,9936,16663,28.146667,11,10191,28024,154.39999,101,1602,146,37.055756,6.3845067,2.6131022,665,311,10.366667,1.64,16.917105,9.84902,7.3127956,5.3822737,3.4567266,2.2943516,0.56390345,0.29845515,0.1523499,0.078003965,0.040194497,0.020857742,1843.8334,152.64243,3.4819252,900,0.89536542,6.5,4.6666665,3.3611112,1.8922222,1.3619444,1.059093,0.61897677,0.4525463,0.26470679,0.08662381,0.1969697,0.097222224,0.063417189,0.035041153,0.025221193,0.022533894,0.014737542,0.011313657,0.00882356,0.005774921,0.47528011,9088,72.87355,124.23972,91.065979,0,0,16.25,79,27,0,0,44,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1837.8342,1839.6156,1837.022,2174.8889,2274.2942,1.9392915,1.9376528,1.939882,1.6683922,1.6044368,14,7,1,1.5411953,21.302753,14.468399,13.009007,11.734936,9.0463438,7.0958529,21.302753,14.468399,13.009007,11.734936,9.0463438,6.5097857,0.71009183,0.43843636,0.27102098,0.17007154,0.10519004,0.065097854,3.9025478,286.293,23.111227,9.8307848,7.5044479,7.5733833,0.58422798,0.36290532,0.20184918,0.11578672,71.416664,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,33,22,22,4,4,1,1,40,-18,0.73333335,-1.6363636,0.18181819,480.60861,0,0,0,0,0,0,0,480.60861,51.283855,45.37352,101.03584,32.765686,18.911983,17.775217,0,0,8.0220718,205.44044,0,32.578724,19.148586,29.752501,0,40.495079,34.791935,154.7999,129.69618,20.071724,3.2717392,16.002243,0,0,413
+S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1,BACE_420,1,,7.9586072,708.83429,5.0725999,5,3,17,50,0,3,4,138,128.42,187.5188,87.702003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,15,2,0,0,2,9,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.2389,0,17.8008,0,0,48.581299,1.5791,0,0,2.02,12.813,0,0,0,0,4.8575001,0,5.7385998,0,0,0,0,0,4.0917001,0,0,0,0,17.874001,72.466003,8.0517998,0,0,0,35.717201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.4635,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4130001,0,2.543,0,0,3.2388,0.7895,0,0,1.01,1.4237,0,0,0,0,4.8575001,0,5.7385998,0,0,0,0,0,4.0917001,0,0,0,0,17.874001,18.116501,8.0517998,0,0,0,17.858601,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.4635,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,252,713.02368,291,583.0769,80,34.095547,1.8237082,1.9776533,0.17125812,10080,8.2285719,42.518738,29,3.2457297,0.18739273,471503.5,242.94905,298.90457,109.16666,41845,69669.383,70.288002,16,42757,117740.3,403.20001,272,6560,328,94.126595,6.9593825,6.0698676,1564,751,15.02,2.1015999,28.740757,17.119778,12.777542,8.775197,6.178791,3.6483288,0.57481515,0.32301468,0.17503484,0.095382579,0.054199923,0.03040274,9006,455.80923,5.8751855,1296,0.96904403,12,5.7777777,4.3125,2.8355556,2.2569444,1.627755,1.1805556,1.1272361,0.64625001,0.59116411,0.2264151,0.079147644,0.053906251,0.035006858,0.026552288,0.018289384,0.012973138,0.011991873,0.006802632,0.006568491,0.47108516,57736,122.70557,242.94905,158.59813,0,0,28.527779,20,120,19,0,52,0,0,0,128,34,0,128,0,0,0,0,0,22,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,8044.0728,8423.9912,8041.6206,10440.054,10766.885,1.8719163,1.7827126,1.8722923,1.4543363,1.4163481,19,10,0.89999998,1.4939165,36.510574,24.730135,22.803305,18.546898,14.946806,10.301217,36.260574,23.94146,21.484373,17.23251,13.85095,9.2019243,0.72521144,0.45172563,0.29430649,0.18730989,0.12149956,0.076682702,5.3744488,535.3194,43.114819,21.466562,17.166002,18.510538,0.57414287,0.33433872,0.17736782,0.096916206,127.97222,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,50,53,24,24,4,4,1,1,44,-20,0.47999999,-1.6666666,0.16666667,862.97034,1.7809315,0,0,0,0,0,0,861.18939,82.779388,142.81883,127.94301,9.7519655,10.007607,18.750696,0,0,35.550434,435.36841,28.171394,35.876671,43.034393,33.795429,0,63.511436,92.929283,228.43925,256.48224,32.495197,0,23.571255,0,24.663788,420
+s1ccnc1-c1cc(ccc1)CC(NC(=O)CC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_428,1,,7.9586072,563.7738,3.5604999,5,3,11,40,0,3,5,129.19,83.000999,157.61211,71.404999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,8,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20.3692,0,23.984699,0,0,31.1203,5.2600002,0,0,1.7413,16.075701,0,3.6451001,0,0,5.6101999,0,6.2888999,0,0,0,0,13.5411,0,0,0,0,0,18.458599,17.559,9.8108997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0922999,0,2.9981,0,0,3.8900001,1.7533,0,0,1.7413,2.6793001,0,1.8226,0,0,5.6101999,0,6.2888999,0,0,0,0,6.7705002,0,0,0,0,0,18.458599,17.559,9.8108997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,216,451.44446,252,464.66666,60,29.00795,1.92,2.0651414,0.1856699,5677,7.2782049,35.783554,31,3.0435424,0.20997284,5066.5723,177.55324,225.19295,85,24602,34753.668,45.75,14,26053,51518,283.85001,200,3354,186,38.19236,5.4577007,2.0478044,1172,540,13.5,1.825,24.151443,14.603725,12.732699,7.564878,5.8989296,4.0238161,0.60378605,0.33190286,0.19894843,0.098245166,0.057832643,0.032450128,4845.9097,401.17041,6.0445251,4200,0.99570858,11,4,3.0277777,2.5433333,1.3055556,1.2563266,0.84980869,0.71453768,0.57031637,0.41108662,0.25,0.064516127,0.050462961,0.040370371,0.020085471,0.020595517,0.013706592,0.011713732,0.009198651,0.006851444,0.48064941,29662,96.703049,177.55324,122.99561,0,0,20.444445,45,75,31,0,0,0,0,0,22,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4918.1133,4962.439,4918.6436,5816.5078,6019.5439,1.3861616,1.375397,1.3860071,1.1713917,1.1313258,17,9,0.8888889,1.2065626,28.683405,19.581997,19.109766,14.344251,11.593501,9.6284676,28.329851,19.127872,18.526464,13.663065,10.774129,8.5041533,0.70824629,0.43472439,0.28947601,0.1774424,0.10994009,0.071463473,4.8710175,404.1282,31.910175,14.988512,15.18595,11.957151,0.59020835,0.32372096,0.17320649,0.10146277,83,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,44,24,26,5,3,0.60000002,1.6666666,49,-23,0.60000002,-1.9166666,0.125,724.61676,1.7809315,0,0,0,0,0,0,722.83582,88.440514,47.399673,123.0734,38.974442,9.895092,0,0,0,7.4070859,409.42654,28.171394,24.717337,18.883535,0,15.935058,66.962891,36.865875,336.24844,116.74039,31.852472,7.4070859,16.168497,0,24.663788,428
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1,BACE_432,1,,7.9208188,636.70868,3.2549,6,3,13,46,3,3,5,122.53,113.169,166.4516,76.594002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,0,1,0,0,0,0,1,1,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,0,11,3,0,0,2,6,2,0,0,0,1,0,1,0,0,0,0,1,1,0,1,0,0,1,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.2361002,0,20.0266,0,0,35.987801,3.3813,0,0,1.9879,8.9028997,3.2669001,0,0,0,4.8642001,0,5.7091999,0,0,0,0,6.3190999,3.8938,0,2.9835999,0,0,17.6388,36.146301,17.196899,0,0,0,35.2593,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.118,0,2.5033,0,0,3.2716,1.1271,0,0,0.9939,1.4838001,1.6334,0,0,0,4.8642001,0,5.7091999,0,0,0,0,6.3190999,3.8938,0,2.9835999,0,0,17.6388,18.0732,8.5984001,0,0,0,17.629601,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,238,687,279,635,72,33.114716,1.9166666,2.0541973,0.17377587,8337,8.0550728,40.06794,30,3.3515315,0.20179942,11155.405,215.14417,270.04865,102.5,35530,59687,64.368622,15,37198,104098,362.47827,247,5312,287,73.328522,6.8458395,2.4200327,1563,731,15.891304,2.1616256,25.994884,15.502533,11.427986,8.2324038,5.4411249,3.6321852,0.56510621,0.31005067,0.16562299,0.09046597,0.048151549,0.02710586,7327.6528,530.70044,6.1031651,5220,0.93015194,9,4.6666665,3.9513888,2.6777778,1.6047223,1.3977778,0.86380386,0.76874685,0.49219906,0.51801652,0.18000001,0.067632854,0.054880403,0.036186185,0.021982497,0.017920228,0.011074408,0.009983725,0.006651339,0.007000223,0.40631163,47792,112.39156,215.14417,141.61029,0,0,26.25,54,170,0,0,94,0,0,0,98,0,0,110,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6901.5713,6912.2163,6900.0103,9429.5576,10108.967,1.4853436,1.4831424,1.4855133,1.1026484,1.0313977,21,11,0.90909094,1.2322747,32.630817,22.265591,19.739098,16.379107,13.235291,9.7322836,32.630817,22.265591,19.739098,16.379107,13.235291,9.1092014,0.70936561,0.44531181,0.28607386,0.17999019,0.11712647,0.073461302,5.2821984,484.22067,37.145229,18.215433,15.981364,14.709053,0.57331783,0.33714509,0.18834582,0.10489424,113.16666,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,50,26,27,5,4,0.80000001,1.25,50,-23,0.56521738,-1.7692307,0.15384616,781.65009,1.7809315,0,0,0,0,0,0,779.8692,79.586899,93.858475,134.06654,32.300713,9.0477715,16.425537,0,0,35.550434,380.81372,38.175629,35.318058,52.476162,0,0,17.159994,77.49501,204.67542,264.13303,41.654949,0,15.87979,0,34.682064,432
+FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_444,1,,7.8538718,550.63287,4.8151999,5,3,11,39,0,3,4,97.290001,99.750999,139.728,61.664001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,6,3,0,0,1,5,0,3,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.422701,0,20.548599,0,0,21.2465,4.5679998,0,0,1.352,11.6059,0,-0.8768,0,0,5.4035001,0,5.8207002,0,0,0,0,7.3016,0,0,0,0,0,17.915701,16.528099,15.1526,0,0,0,43.873699,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8557,0,2.9354999,0,0,3.5411,1.5227,0,0,1.352,2.3211999,0,-0.29229999,0,0,5.4035001,0,5.8207002,0,0,0,0,7.3016,0,0,0,0,0,17.915701,16.528099,7.5763001,0,0,0,14.6246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210,587,240,526,57,26.523043,1.7931035,1.9740318,0.19417277,5512,7.4385967,35.268475,30,3.1724887,0.2224675,105140.73,168.81358,219.31412,88,23182,40278,47.606838,15,23786,69684,282.66666,200,3224,204,59.227425,5.1476407,6.0177245,1168,552,14.153846,2.1143985,22.976316,13.513295,12.166275,6.8367171,5.6027508,3.6902204,0.5891363,0.32174513,0.19311547,0.099082857,0.057760321,0.033245228,4661.8716,300.08173,6.2326641,840,0.96523535,13.5,3.7777779,3.375,2.8933332,1.326389,1.4171429,0.82118058,0.7515747,0.64125001,0.49974489,0.32142857,0.061930783,0.059210528,0.047431692,0.02139337,0.025766233,0.014663938,0.014180655,0.01125,0.008616292,0.57725579,29931,92.472763,168.81358,115.45584,0,0,23,16,74,0,0,105,0,0,0,52,0,0,114,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,4752.0835,4757.6899,4748.8691,6075.9526,6429.062,1.5425977,1.5409795,1.5432444,1.2288108,1.1671301,18,9,1,1.3380073,28.424074,18.201839,19.221178,12.012684,10.870617,8.1124582,28.424074,18.201839,19.221178,12.012684,10.407228,8.1124582,0.72882241,0.43337715,0.30509809,0.17409687,0.11190569,0.073085211,4.7174253,379.56073,31.752487,13.863397,15.032887,11.287111,0.60204518,0.2972964,0.16177484,0.096245013,99.75,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,39,42,19,21,4,2,0.5,2,40,-19,0.48717949,-2,0.10526316,700.97943,1.7809315,0,0,0,0,0,0,699.19849,83.99115,47.399673,89.010406,30.425825,7.938765,59.120605,0,0,7.4070859,375.68591,28.171394,34.469303,9.4417677,0,54.055416,48.077168,45.445873,299.93298,100.28126,28.755558,15.387257,8.1883268,0,28.773094,444
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C,BACE_482,1,,7.7212462,504.63229,2.9647,3,5,10,36,0,2,3,98.199997,89.500999,134.68311,60.826,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,7,3,0,0,1,5,0,2,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.487101,0,18.1598,0,0,26.7827,4.3985,0,0,1.352,9.8464003,0,3.7588,0,0,5.6904998,0,11.1504,0,0,0,0,0,0,0,0,0,0,33.1805,16.5762,0,0,0,0,34.953999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8717999,0,3.0265999,0,0,3.8261001,1.4662,0,0,1.352,1.9693,0,1.8794,0,0,5.6904998,0,5.5752001,0,0,0,0,0,0,0,0,0,0,16.5903,16.5762,0,0,0,0,17.476999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,186,471,214,424,57,23.750454,1.7560976,1.9342793,0.20519371,4121,6.5412698,32.585518,24,2.814733,0.20854449,35591.633,153.46065,194.92238,79.5,16978,28223,38.166668,13,17000,46084,228.94444,159,2518,144,52.71035,5.7294002,2.3615158,852,413,11.472222,1.6126543,21.652098,12.668572,11.186329,7.3450718,5.2057633,3.2601159,0.60144717,0.3333835,0.2033878,0.11128896,0.063484915,0.036630515,3616.1667,169.8231,5.34232,216,1.0001504,11.5,4.6666665,2.875,2.0844445,2.0208333,1.1583673,0.88715279,0.7515747,0.4325,0.38414446,0.30263159,0.084848486,0.050438598,0.037222221,0.035453215,0.018989628,0.015295737,0.01391805,0.00865,0.008350967,0.56744754,19322,84.93129,153.46065,106.46859,0,0,20.75,18,50,0,0,54,0,0,0,26,0,0,58,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3614.637,3618.6614,3612.6592,4425.9951,4665.1563,1.9201683,1.9182205,1.9208509,1.5892166,1.514666,14,7,1,1.693797,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,0.73638505,0.44509661,0.30118617,0.18230255,0.11837897,0.073534705,4.3281536,339.41119,30.424158,13.294972,11.666884,11.235787,0.59287918,0.32346088,0.16334568,0.093620263,89.5,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,38,18,18,3,3,1,1,33,-15,0.5,-1.6666666,0.16666667,683.91626,23.105251,0,0,0,0,0,0,660.81097,75.30146,56.778316,104.47657,21.32432,7.938765,11.360349,0,0,35.550434,371.18604,36.266045,24.717337,45.875057,0,0,56.657166,36.54715,293.6882,108.20742,23.302103,17.615318,16.376654,0,24.663788,482
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1,BACE_489,1,,7.6989698,653.77899,3.4748001,5,4,17,47,0,3,3,124.58,118.336,176.32201,79.717003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,7,0,0,10,3,0,0,3,8,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,3,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21.836599,0,18.7579,0,0,34.844799,3.1552999,0,0,3.9639001,14.1189,0,0,0,0,4.9516001,0,11.6039,0,0,0,0,0,4.3305998,0,0,0,0,18.0117,54.205299,8.0977001,0,0,0,35.885899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3673,0,2.6796999,0,0,3.4844999,1.0518,0,0,1.3213,1.7649,0,0,0,0,4.9516001,0,5.802,0,0,0,0,0,4.3305998,0,0,0,0,18.0117,18.068399,8.0977001,0,0,0,17.9429,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,230,659,261,591,71,31.035275,1.773585,1.9354212,0.1795032,8768,8.1110086,40.658581,24,3.2435384,0.19691379,1896257.8,218.23145,277.31421,104,35660,59986,65.683113,15,35651,99924,373.10638,252,5692,296,76.347412,6.8358521,2.4415977,1426,699,14.87234,2.1041195,27.816,16.033463,11.767262,7.7397699,5.4839215,3.2161143,0.59182978,0.3272135,0.17829186,0.096747123,0.054839216,0.030629659,7949.3335,287.73761,5.8882074,216,0.98164052,11.5,4.6666665,3.625,2.6888888,1.9236112,1.3869387,1.1111112,0.97052157,0.58499998,0.56228954,0.23469388,0.070707068,0.051056337,0.036336336,0.024981963,0.017336734,0.013550135,0.011553828,0.007134146,0.007117589,0.46735042,49695,111.51131,218.23145,141.62518,0,0,27.5,42,142,0,0,76,0,0,0,98,0,0,108,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,7428.3452,7437.4585,7426.3862,9443.8242,9999.2568,2.0392118,2.0368476,2.039542,1.6219797,1.5359216,19,10,0.89999998,1.7313507,34.509495,22.429493,19.998062,15.207332,12.510995,8.3632298,34.509495,22.429493,19.998062,15.207332,12.510995,8.3632298,0.73424459,0.45774475,0.30300093,0.19009164,0.12510996,0.079649813,5.1774349,474.41589,41.304424,21.294071,17.585278,18.713602,0.56904763,0.3211979,0.17382437,0.095042326,118.33334,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,49,18,18,3,3,1,1,33,-15,0.38297874,-1.6666666,0.16666667,875.38672,1.7809315,0,0,0,0,0,0,873.60577,110.20477,102.43847,130.10194,9.7519655,12.653861,16.425537,0,0,35.550434,458.2597,28.171394,60.594009,43.034393,0,0,37.771442,88.721268,304.52457,211.30373,45.05069,7.9801702,23.571255,0,24.663788,489
+O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,BACE_512,1,,7.6989698,409.5228,5.5612001,2,2,6,31,0,1,4,68.010002,65.835999,126.9852,60.449001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,13,1,0,0,1,6,2,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.8662004,0,4.6101999,0,0,48.149399,1.4408,0,0,1.5576,14.5043,4.3038001,0,0,9.8804998,0,0,5.5486002,0,0,0,0,6.5061002,0,0,0,0,0,0,16.893,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4331002,0,2.3051,0,0,3.7038,1.4408,0,0,1.5576,2.4173999,2.1519001,0,0,9.8804998,0,0,5.5486002,0,0,0,0,6.5061002,0,0,0,0,0,0,16.893,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,162,366,189,397,49,22.769625,1.9578947,2.0844479,0.20956659,3036,6.5290322,29.513546,22,3.0998755,0.24975881,236.8206,121.46336,162.9478,64.5,13235,20063,34.809574,10,13992,31780,195.87097,140,1732,149,21.368683,5.5998673,1.6555454,881,406,13.096774,2.1061394,17.92993,10.578364,8.0637102,5.666492,3.8448267,2.1369405,0.57838482,0.31112838,0.1715683,0.092893317,0.050589826,0.027049879,2430.2666,194.9911,5.5806408,1260,0.93338513,6,3.7777779,1.75,1.8311111,1.125,0.72897959,0.4861111,0.38170823,0.25687501,0.18579736,0.17647059,0.080378249,0.035714287,0.043597884,0.026785715,0.018224489,0.013503087,0.011566916,0.00828629,0.00663562,0.41452751,15006,71.109177,121.46336,91.776642,0,0,15.25,14,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2423.7261,2424.9993,2423.9231,2722.291,2803.4509,1.5755184,1.5747035,1.5753931,1.4079843,1.3688543,17,9,0.8888889,1.2549391,21.794317,15.00804,13.499311,11.44945,8.9846115,6.0342388,21.794317,15.00804,13.499311,11.44945,8.9846115,6.0342388,0.70304251,0.44141296,0.28721938,0.18769589,0.11821857,0.076382771,4.2876196,274.13937,24.134949,11.421457,9.7959185,8.8921385,0.58206606,0.33997399,0.17334992,0.097365804,65.833336,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,23,4,3,0.75,1.3333334,43,-20,0.7096774,-1.8181819,0.13636364,511.18704,0,0,0,0,0,0,0,511.18704,35.754032,124.39301,65.467857,0,13.807747,0,4.2982249,0,7.0262613,260.43988,0,37.570381,9.4417677,0,0,96.105698,51.776421,126.97248,144.20625,37.133846,0,7.9801702,0,0,512
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C,BACE_529,1,,7.642065,524.67157,2.4811001,6,3,9,38,0,3,5,106.52,80.667999,143.11121,63.634998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,9,0,0,5,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.7596,0,25.5819,0,0,20.395201,5.1086001,0,0,1.5216,15.4957,0,3.6222999,0,0,5.5542002,0,6.0478001,0,0,0,0,7.3985,0,0,0,0,0,18.189699,16.7768,26.379101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9398999,0,2.8424001,0,0,4.079,1.7029001,0,0,1.5216,2.5826001,0,1.8111,0,0,5.5542002,0,6.0478001,0,0,0,0,7.3985,0,0,0,0,0,18.189699,16.7768,8.7930002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,208,475,243,477,59,27.621655,1.9159664,2.0686281,0.19027212,4951,7.0426741,34.356136,31,3.059052,0.2147537,4310.7666,165.78368,210.68604,82.5,21597,32112,41.97784,14,22974,50106,260.57895,185,2872,182,41.957489,5.2961483,2.068099,1111,509,13.394737,1.8157895,23.087534,13.940365,12.452532,7.2863736,5.9902797,3.9205055,0.60756665,0.33191347,0.2008473,0.098464511,0.057598844,0.033224624,4110.4287,357.32526,5.898706,4900,0.99574035,11,3.7777779,3.0625,2.7066667,1.2083334,1.2759184,0.85590279,0.68984634,0.546875,0.39628607,0.26190478,0.062962964,0.051906779,0.045875706,0.020480227,0.023198515,0.014756944,0.012318684,0.009943182,0.007620886,0.50334775,25268,91.843819,165.78368,113.58871,0,0,20.25,16,100,0,0,0,0,0,0,82,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4328.9229,4331.998,4329.5439,5301.3965,5540.4419,1.3645824,1.3635883,1.3643888,1.1204207,1.0731214,17,9,0.8888889,1.196439,26.915638,18.089869,18.053337,12.793595,11.517938,8.5258217,26.915638,18.089869,18.053337,12.793595,11.054549,8.5258217,0.70830625,0.43071115,0.29118285,0.17288642,0.11054549,0.072252728,4.7239828,379.06516,29.490931,13.32,13.030738,10.337347,0.59539473,0.31775954,0.17579174,0.10391791,80.666664,0,1,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,42,23,27,5,1,0.2,5,53,-26,0.60526317,-2.2608695,0.043478262,695.79401,1.7809315,0,0,0,0,0,0,694.01306,97.665703,38.819675,89.010406,40.177792,7.938765,10.130377,0,0,7.4070859,404.6442,47.675323,24.717337,9.4417677,0,0,39.497169,45.445873,299.93298,141.95824,38.885937,15.387257,8.1883268,0,24.663788,529
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1,BACE_537,1,,7.6382723,588.70569,2.0573001,5,3,15,42,0,6,4,104.71,102.5,153.7812,68.114998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,10,0,0,8,6,0,0,2,4,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.8361998,0,27.0497,0,0,27.993299,8.8814001,0,0,3.3297,5.8951001,0,0,0,0,5.1953001,0,6.4590998,0,0,0,0,0,4.1448002,0,0,0,0,18.674999,38.551102,18.861099,0,0,0,36.193802,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4180999,0,2.7049999,0,0,3.4992001,1.4802001,0,0,1.6648999,1.4737999,0,0,0,0,5.1953001,0,6.4590998,0,0,0,0,0,4.1448002,0,0,0,0,18.674999,19.2756,9.4305,0,0,0,18.096901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,212,581,245,501,62,29.531199,1.880597,2.0200529,0.18401764,6195,7.1951218,36.923889,25,3.0523014,0.19433744,10472.657,189.90977,237.91399,93.5,25965,42324,51.190475,13,26643,70096,295,196,4158,250,71.239761,6.9907041,2.3911011,1162,553,13.166667,1.7539682,24.514671,15.002706,11.4639,8.2977734,5.5010028,3.9714644,0.58368266,0.33339345,0.18793277,0.10638171,0.05979351,0.036772817,5552,332.71164,4.8075514,900,1.0001804,8.5,4.2222223,3.4166667,2.1444445,1.7683333,1.0971882,1.0678146,0.70045984,0.64753085,0.41240892,0.18888889,0.069216758,0.055107526,0.033506945,0.026393035,0.015029975,0.013022129,0.008439275,0.008409492,0.005808577,0.41801402,31095,100.45335,189.90977,128.67384,0,0,24.25,14,79,0,0,46,0,0,0,76,0,0,98,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,5505.3809,5511.7725,5503.502,7128.251,7552.7129,1.6530211,1.6511652,1.6533744,1.2931212,1.2238202,17,9,0.8888889,1.4776253,30.061903,20.282427,17.827065,14.484625,11.275303,8.1930389,30.061903,20.282427,17.827065,14.484625,11.275303,7.5042067,0.71575958,0.45072061,0.29224694,0.18570033,0.12255765,0.076573536,4.9183555,422.03534,34.749744,17.543432,16.150295,14.514995,0.56921768,0.32922453,0.18061246,0.099264942,102.5,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,45,22,22,4,4,1,1,40,-18,0.52380955,-1.6363636,0.18181819,775.73804,1.7809315,0,0,0,0,0,0,773.95709,86.787415,85.278481,114.73346,0,5.29251,11.360349,0,0,35.550434,436.73538,38.427902,42.655674,36.25539,0,0,53.205711,44.129238,247.81804,234.0092,30.424416,0,24.148668,0,24.663788,537
+Clc1cc(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1,BACE_538,1,,7.6382723,403.90079,4.1757002,2,0,1,27,0,1,4,83.989998,65.279999,107.3386,48.355,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,6,0,0,0,2,6,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.8874,0,2.2514999,0,0,18.313101,0,0,0,2.4117999,9.1641998,0,1.2312,0,9.3683996,0,0,0,0,0,0,6.6037998,0,2.9191999,0,0,0,0,0,16.463301,0,0,0,0,16.2703,0,0,0,0,0,0,0,0,0,0,0,0,3.1041999,0,0,0,0,0,7.2754998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2958002,0,2.2514999,0,0,3.0522001,0,0,0,1.2059,1.5274,0,0.61559999,0,9.3683996,0,0,0,0,0,0,6.6037998,0,2.9191999,0,0,0,0,0,16.463301,0,0,0,0,16.2703,0,0,0,0,0,0,0,0,0,0,0,0,3.1041999,0,0,0,0,0,7.2754998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156,366.04938,191,374.44446,51,18.898424,1.8,2.0136352,0.23003145,1656,4.7179489,24.917171,27,2.4057794,0.20117269,1673.2675,109.98889,129.34782,58.333332,7200,11319,20.123457,13,7379,17879.148,122.66666,85,1017,82,35.32835,6.1400714,2.295589,479,223,8.2592592,1.2318244,15.215411,8.5478439,7.6020393,4.9963264,3.7777531,2.4084353,0.56353378,0.28492814,0.15837583,0.07686656,0.041513771,0.021697616,1165.0286,106.61757,2.7992055,1050,0.85478443,9.5,4.4444447,3.8611112,2.7161112,1.6013889,0.73886621,0.68927157,0.35400921,0.36969906,0.049382716,0.31666666,0.092592597,0.075708061,0.05432222,0.034072105,0.019969357,0.024616841,0.012643185,0.018484954,0.004115226,0.64907598,5814,66.83564,109.98889,85.383163,0,0,13.861111,6,9,15,0,27,27,0,0,0,5,0,9,9,0,0,0,0,8,8,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,1246.2122,1320.6279,1244.988,1497.7208,1511.713,2.1094294,1.9913065,2.1109037,1.7939178,1.7929853,10,5,1,1.5902586,20.413668,13.280204,14.475765,11.521525,10.484616,7.8565998,19.560114,12.610628,13.224712,10.571615,9.2781706,6.6470833,0.72444862,0.42035428,0.27551484,0.16264023,0.10195792,0.062708333,3.5476949,257.52383,21.141399,7.5446692,6.1903524,5.9075875,0.61812168,0.35919517,0.20245315,0.11975751,65.277779,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,30,20,22,4,2,0.5,2,42,-20,0.74074072,-2,0.1,414.85522,0,0,0,0,0,0,0,414.85522,50.678848,36.930313,45.990231,0,16.265728,8.7597237,0,0,17.775217,238.45517,0,30.791382,27.482035,0.44725937,17.065081,56.098522,51.262005,129.84715,64.572937,25.751898,3.556777,7.9801702,0,0,538
+FC(F)Oc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1,BACE_572,1,,7.5528421,401.40649,3.5531001,4,0,3,29,0,1,4,77.150002,76.001999,102.3431,46.403,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,7,1,0,0,2,5,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.5229,0,2.0739999,0,0,22.313801,-2.2356999,0,0,2.3208001,8.4099998,0,0.71079999,0,9.3971004,0,0,0,0,0,0,6.5970998,0,2.891,0,0,0,0,0,16.580601,14.9219,0,0,0,30.0417,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1743002,0,2.0739999,0,0,3.1877,-2.2356999,0,0,1.1604,1.682,0,0.3554,0,9.3971004,0,0,0,0,0,0,6.5970998,0,2.891,0,0,0,0,0,16.580601,7.461,0,0,0,15.0209,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,488,199,464,53,20.284718,1.8125,2.0126917,0.22203197,2112,5.2019706,26.766191,27,2.6723232,0.2085903,2819.6982,119.69567,143.84801,65.5,9072,16767,24.608799,13,9269,31089,145.65517,102,1266,116,44.691959,6.1387143,4.2392187,603,282,9.7241383,1.4958383,16.27836,9.135458,7.8502517,5.192977,3.9090924,2.4950521,0.56132275,0.28548306,0.15700503,0.077507116,0.042033251,0.021886421,1537.9714,131.50266,3.3763359,1050,0.85644925,9.5,4.4444447,3.7986112,2.5650001,1.6638889,0.88009071,0.61461878,0.36207169,0.37063271,0.19743086,0.296875,0.088888891,0.071671911,0.048396226,0.032625273,0.021465626,0.019206837,0.012069056,0.01544303,0.009871543,0.60664183,8228,71.309921,119.69567,86.843048,0,0,16.75,6,51,0,0,66,0,0,0,22,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1639.1666,1641.3068,1637.5521,2248.0525,2399.9148,1.9653002,1.9632729,1.9665393,1.4946477,1.4138649,12,6,1,1.5279046,20.974327,13.610628,13.969442,10.984749,9.5255222,7.1137247,20.974327,13.610628,13.969442,10.984749,9.5255222,6.9137402,0.72325265,0.42533213,0.27938884,0.16395147,0.10242497,0.063428812,3.7497063,278.16653,22.089745,8.0978575,6.6790605,6.168262,0.60940063,0.34721702,0.19560778,0.11660367,76,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,20,22,4,2,0.5,2,42,-20,0.68965518,-2,0.1,451.14252,0,0,0,0,0,0,0,451.14252,50.678848,49.363106,56.947674,19.503931,52.302673,10.130377,0,0,0,212.21591,9.7519655,40.543346,9.7068186,36.484203,0,25.739992,58.844093,139.94521,80.590027,31.029167,3.556777,7.9801702,0,6.9707508,572
+s1ccnc1-c1ccc(cc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,BACE_577,1,,7.5376019,579.77319,2.6301,6,3,12,41,0,3,5,138.42,86.500999,159.4386,72.042,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,0,0,8,3,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,2,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.655001,0,23.159901,0,0,30.943899,5.0774999,0,0,1.4454,15.817,0,3.615,0,0,5.5728998,0,6.1174002,0,0,0,0,13.3675,0,0,0,0,0,18.3888,17.367901,18.091499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5497,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9137998,0,2.895,0,0,3.868,1.6925,0,0,1.4454,2.6362,0,1.8075,0,0,5.5728998,0,6.1174002,0,0,0,0,6.6838002,0,0,0,0,0,18.3888,17.367901,9.0458002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.5497,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,220,487.44446,256,480.66666,61,29.701097,1.921875,2.0635276,0.18349057,6207,7.5695124,36.677162,31,3.1794977,0.21354178,6320.48,182.10136,233.39377,88,26852,38976,50.837597,14,28428,59366,302.78049,211,3763,217,40.858776,5.5212379,2.0937059,1258,580,14.146341,2.0107079,24.55969,14.593542,12.808704,7.5461493,5.9217024,3.9782732,0.59901685,0.32430094,0.19705699,0.096745498,0.057492256,0.032082848,5226.2808,422.58304,6.0054402,4200,0.97290283,11,4.2222223,3.0277777,2.5433333,1.41,1.2807709,0.79949689,0.70797902,0.606875,0.44118151,0.24444444,0.067019403,0.049635701,0.039739583,0.022031249,0.021346182,0.012895111,0.01179965,0.009482422,0.006787408,0.47839373,33765,98.595337,182.10136,127.20271,0,0,21.444445,48,110,34,0,0,0,0,0,42,44,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5335.7617,5381.6636,5336.4219,6444.6255,6693.9297,1.3713173,1.3613211,1.3711474,1.1411209,1.0991597,18,9,1,1.18603,29.390512,20.081997,19.478289,14.496843,11.968838,9.6065273,29.036959,19.627872,18.894985,13.815657,11.138653,8.5162334,0.70821851,0.43617496,0.29069209,0.17712381,0.11251165,0.071564987,4.9908333,413.30286,32.880268,15.671183,15.871802,12.567626,0.5871951,0.32039565,0.17429525,0.098524123,86.5,0,1,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,41,45,24,26,5,3,0.60000002,1.6666666,49,-23,0.58536583,-1.9166666,0.125,739.39679,1.7809315,0,0,0,0,0,0,737.61591,93.216339,47.399673,133.07764,38.974442,9.895092,0,0,0,7.4070859,409.42654,38.175629,24.717337,18.883535,0,15.935058,65.23716,28.285879,289.99054,171.52759,38.404709,7.4070859,16.168497,0,24.663788,577
+O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1,BACE_579,1,,7.5228786,387.43439,2.5750999,5,0,4,29,0,1,4,93.699997,66.085999,110.272,51.634998,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,10,0,0,0,2,6,0,1,0,1,0,0,0,0,0,0,1,2,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.5203,0,0,0,0,32.9687,0,0,0,2.1891999,12.1775,0,-0.33629999,0,9.4084997,0,0,0,0,0,0,6.5138001,10.9286,2.858,0,0,0,0,0,16.5979,7.8546,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8401,0,0,0,0,3.2969,0,0,0,1.0946,2.0295999,0,-0.33629999,0,9.4084997,0,0,0,0,0,0,6.5138001,5.4643002,2.858,0,0,0,0,0,16.5979,7.8546,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158,418,194,442,54,20.977865,1.9016393,2.061378,0.21833299,2052,5.0541873,26.690245,24,2.6674366,0.20002365,684.94012,119.77793,142.97787,62.5,8881,14950,24.606421,11,9159,25572,141.51724,92,1436,116,28.403814,6.4275517,2.5123887,608,283,9.7586203,1.353151,16.456203,9.1163597,6.9369402,5.2269239,3.5595593,2.1127789,0.56745529,0.28488624,0.14759447,0.07686653,0.040914476,0.020713517,1571.3334,134.35522,3.1461463,1080,0.85465872,6.5,4.8888888,3.2361112,1.8644444,1.5075001,1.1045805,0.65196288,0.36107174,0.19719136,0.10305071,0.203125,0.10401891,0.059927985,0.035854701,0.028990384,0.023012094,0.015522925,0.010619757,0.008573537,0.008587559,0.4896453,7621,70.933144,119.77793,87.794685,0,0,15.25,56,68,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1593.7142,1594.5903,1593.8927,1873.333,1941.8733,2.0102346,2.0092311,2.0100393,1.752284,1.6994902,13,7,0.85714287,1.5732152,20.595648,13.968399,12.618859,11.632292,9.3527498,6.387557,20.595648,13.968399,12.618859,11.632292,9.3527498,6.1875725,0.71019471,0.43651247,0.26848638,0.17106313,0.10750287,0.063789412,3.7884891,276.46378,22.203125,9.2403803,6.4910836,7.074666,0.590047,0.37388012,0.20380645,0.11227528,66.083336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,23,23,4,4,1,1,42,-19,0.79310346,-1.6521739,0.17391305,454.25937,0,0,0,0,0,0,0,454.25937,48.332359,53.953518,97.160233,31.595757,21.558237,18.328981,0,0,0,183.33028,9.7519655,30.791382,28.590353,0.44725937,0,42.899986,37.075775,114.55614,134.79692,44.097675,3.2717392,7.9801702,0,0,579
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F,BACE_597,1,,7.5228786,432.3743,2.5095999,4,0,5,31,0,1,4,89.400002,91.668999,105.6557,47.485001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,9,0,0,0,2,5,0,2,0,1,0,0,0,0,0,0,1,2,1,0,1,0,0,0,1,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.3893001,0,-0.21780001,0,0,24.8575,0,0,0,1.2832,4.9245,0,-4.9678001,0,8.9965,0,0,0,0,0,0,5.9120998,9.9202995,2.444,0,1.8154,0,0,0,15.9252,0,0,0,0,61.172798,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.3893001,0,-0.21780001,0,0,2.7618999,0,0,0,0.64160001,0.9849,0,-2.4839001,0,8.9965,0,0,0,0,0,0,5.9120998,4.9601998,2.444,0,1.8154,0,0,0,15.9252,0,0,0,0,15.2932,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172,596,208,541,54,21.671013,1.8235294,2.0118706,0.21481292,2511,5.4000001,28.309837,27,2.7114289,0.20043311,4509.3862,131.01248,157.02856,72,10728,21839,29.096775,13,10968,44763,162,106,1736,117,62.81546,6.2334747,5.7430773,659,310,10,1.483871,16.136784,9.0624132,7.0089269,4.982789,3.2844868,2.1151078,0.52054143,0.26654157,0.13478705,0.071182705,0.036904346,0.01888489,2005.0667,160.87541,3.6016705,900,0.79962468,9,4.8888888,3.8611112,2.0422223,1.5219444,1.1668028,0.8498441,0.66319448,0.26876542,0.15263748,0.2647059,0.094017096,0.07150206,0.03582846,0.02717758,0.02482559,0.01808179,0.01411052,0.008144407,0.010175833,0.55839336,9942,76.30764,131.01248,94.194656,0,0,19,79,27,0,0,173,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,1961.7125,1965.52,1957.7988,2510.5725,2689.6118,1.9790701,1.9760385,1.9817908,1.6064538,1.5173539,13,7,0.85714287,1.5556988,22.38854,14.614846,14.631562,11.670057,9.3427763,7.1118941,22.38854,14.614846,14.631562,11.670057,9.3427763,6.5258269,0.722211,0.4298484,0.28137621,0.16671512,0.10497501,0.063978694,3.9025292,302.04935,23.907272,9.190814,7.9376731,7.0879769,0.60509008,0.34863144,0.19309251,0.1078172,91.666664,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,22,4,4,1,1,40,-18,0.7096774,-1.6363636,0.18181819,440.47888,0,0,0,0,0,0,0,440.47888,32.079407,45.37352,101.03584,32.765686,72.9674,17.775217,0,0,8.0220718,130.45975,0,32.578724,19.148586,83.807915,0,25.739992,30.342575,71.636429,129.69618,26.533094,3.2717392,16.002243,0,1.7213943,597
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1,BACE_607,1,,7.5086384,386.8504,4.3780999,3,1,3,27,0,1,4,80.370003,64.279999,98.067001,45.937,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,6,0,0,0,2,5,0,2,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3849001,0,8.8252001,0,0,17.121401,0,0,0,2.7739,6.5523,0,2.4205,0,10.111,0,0,4.5401001,0,0,0,7.1947999,5.2469001,0,0,0,0,0,0,14.8978,0,0,0,0,18.211201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.9232998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3849001,0,2.9417,0,0,2.8536,0,0,0,1.3868999,1.3105,0,1.2103,0,10.111,0,0,4.5401001,0,0,0,7.1947999,5.2469001,0,0,0,0,0,0,14.8978,0,0,0,0,18.211201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.9232998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,152,375.60495,184,384.11111,46,19.473787,1.8837209,2.0570056,0.22660775,1917,5.4615383,25.823469,25,2.883431,0.23828804,335.29688,103.34629,133.27718,58.833332,8487,13369.333,23.555555,11,8967,21814.777,142,102,1080,113,37.458965,6.5896692,2.0574346,643,293,10.851851,1.5829904,14.928483,8.9013891,7.561635,5.545753,3.6727407,2.5268574,0.55290681,0.29671296,0.16438337,0.092429213,0.049631629,0.029382063,1492.3334,136.57086,4.3637719,648,0.89013892,8.5,4.7777777,2.5416667,2.0438888,1.1111112,0.68897957,0.56685799,0.30335096,0.18093364,0.21865116,0.28333333,0.11111111,0.055253625,0.05378655,0.030864198,0.02087817,0.018285742,0.011667345,0.008224256,0.012147286,0.59340435,7954,62.794643,103.34629,83.022247,0,0,14.166667,35,21,0,0,23,33,0,0,0,0,0,7,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,1526.9265,1540.2623,1525.8854,1925.7676,2032.2739,1.689759,1.6791648,1.6905901,1.353241,1.2851207,14,7,1,1.3489325,19.733841,13.100592,13.025616,10.870181,8.3037767,6.0663819,19.233841,12.811916,12.617368,10.102952,8.1371107,5.7481394,0.71236444,0.42706388,0.27429059,0.17724478,0.10996095,0.06843023,3.824754,238.6041,20.661026,9.0406942,7.2987685,6.9181495,0.61096412,0.36284244,0.17850401,0.10248239,65.777779,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,30,20,21,4,3,0.75,1.3333334,39,-18,0.74074072,-1.8,0.15000001,419.85498,4.4493618,0,0,0,0,0,0,415.40561,43.028156,29.815197,83.28141,15.371257,12.353073,12.281507,4.6994457,0,17.775217,201.24973,0,40.498199,33.738289,0,0,26.907076,71.003159,131.23598,68.293617,40.487206,0,0,7.6914635,0,607
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1,BACE_610,1,,7.4948502,608.69861,4.3322001,5,3,14,44,0,2,4,113.3,108.836,161.9239,74.896004,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,0,1,0,0,0,0,1,1,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,11,2,0,0,2,6,2,0,0,0,1,0,1,0,0,0,0,1,1,0,1,0,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.9148,0,19.145599,0,0,35.984798,1.7405,0,0,2.0160999,8.9316998,3.2913001,0,0,0,4.8645,0,5.6971002,0,0,0,0,6.2796001,3.8453,0,2.9768,0,0,17.585199,35.670399,8.0045004,0,0,0,35.155499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3049002,0,2.7351,0,0,3.2713001,0.87029999,0,0,1.0081,1.4886,1.6457,0,0,0,4.8645,0,5.6971002,0,0,0,0,6.2796001,3.8453,0,2.9768,0,0,17.585199,17.835199,8.0045004,0,0,0,17.577801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222,639,257,593,68,30.62981,1.8591549,2.0059786,0.1806874,7512,7.9408035,38.788132,26,3.3444624,0.20815401,34128.102,199.27332,255.62598,97.5,31374,52479,61.793388,14,32156,88918,341.45456,229,4948,294,67.734734,6.7196202,2.4167893,1457,695,15.795455,2.1683884,25.302179,14.797701,10.907737,7.5188289,5.0317349,3.0166962,0.57504952,0.3148447,0.17043339,0.091693029,0.049330734,0.026232142,6693.8735,383.49445,5.9444418,1044,0.94453406,9,4.4444447,3.8263888,2.5527778,1.6358334,1.2866666,0.81604308,0.74606323,0.49689043,0.50148761,0.19148937,0.069444448,0.056270424,0.037540849,0.024415422,0.018122066,0.011333931,0.010507933,0.006901256,0.007164109,0.42602569,42531,104.81623,199.27332,134.29742,0,0,25.25,54,133,0,0,94,0,0,0,54,0,0,80,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6258.75,6267.9189,6257.0049,8269.8662,8826.1729,1.6704899,1.6681513,1.6707612,1.277025,1.1995239,21,11,0.90909094,1.3939701,31.639254,21.193111,18.715097,15.218009,12.207937,8.4539461,31.639254,21.193111,18.715097,15.218009,12.207937,8.2169466,0.71907395,0.45091724,0.2924234,0.18558548,0.11968566,0.074699514,5.1194444,442.10339,36.713715,18.432276,15.562675,15.379938,0.5714286,0.33112487,0.17813864,0.09828607,108.83334,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,21,22,4,3,0.75,1.3333334,41,-19,0.47727272,-1.8095238,0.14285715,774.13342,1.7809315,0,0,0,0,0,0,772.35248,82.074432,93.858475,124.06232,32.300713,9.0477715,16.425537,0,0,35.550434,380.81372,28.171394,35.318058,52.476162,0,0,36.364441,75.057655,241.0629,213.46599,41.654949,0,15.87979,0,34.682064,610
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)Cc1ccccc1,BACE_620,1,,7.4685211,595.63531,3.0548,5,3,12,43,0,2,5,116.96,111.919,154.9866,70.306,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,1,1,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,11,2,0,0,2,5,2,1,0,0,1,0,1,0,0,0,0,2,1,0,1,0,0,1,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3287001,0,15.9248,0,0,37.458199,2.0290999,0,0,2.2607,8.7383003,3.5580001,-3.8721001,0,0,4.6377001,0,5.8435001,0,0,0,0,11.7795,3.3087001,0,3.2451,0,0,17.538401,34.2808,0,0,0,0,47.4118,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3287001,0,2.2750001,0,0,3.4052999,1.0145,0,0,1.1303999,1.7477,1.779,-3.8721001,0,0,4.6377001,0,5.8435001,0,0,0,0,5.8898001,3.3087001,0,3.2451,0,0,17.538401,17.1404,0,0,0,0,15.8039,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,228,675,268,630,68,30.917492,1.9040591,2.0524032,0.1798448,6955,7.7021041,37.965118,31,3.0891387,0.20675707,11017.327,196.56406,247.6772,96.5,29936,53045,53.616009,15,31579,98115,323.48837,220,4450,227,71.55616,6.6978369,5.6841083,1278,592,13.767442,2.120065,23.719109,14.319797,10.680903,7.6482849,4.9805694,3.3219061,0.55160719,0.30467653,0.15941647,0.087911323,0.047890089,0.025751211,6058.1978,468.0491,6.3062062,5220,0.91402954,9.5,5.3333335,2.8819444,2.4755554,1.8783333,1.234331,0.6371882,0.67422527,0.58969134,0.34456483,0.20212767,0.079601988,0.042381536,0.036948591,0.026455399,0.017384944,0.009956066,0.010874601,0.008801363,0.005142759,0.43453214,38335,105.06088,196.56406,130.71719,0,0,24.75,79,107,0,0,234,0,0,0,22,0,0,114,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5776.3198,5784.9624,5772.9355,7461.5073,7952.5254,1.449771,1.4477847,1.4502636,1.1334679,1.0671593,17,9,0.8888889,1.2085078,30.561903,20.63438,19.257339,15.652383,11.856734,9.1834049,30.561903,20.63438,19.257339,15.652383,11.856734,8.4945736,0.71074194,0.43902937,0.28742298,0.17991245,0.11400706,0.07138297,5.0508637,444.59143,34.166111,15.609283,14.419142,12.402523,0.58734775,0.34077802,0.17844287,0.10274361,111.91666,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,47,26,28,5,3,0.60000002,1.6666666,53,-25,0.60465115,-1.9230769,0.11538462,697.27173,1.7809315,0,0,0,0,0,0,695.49078,59.237293,111.01847,107.75365,0,77.970009,4.6843634,8.5964499,0,0,328.01147,18.41943,35.876671,9.0136023,54.055416,11.530024,82.258263,47.305656,154.18518,206.71466,27.952703,0,23.859961,0,26.100143,620
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C,BACE_636,1,,7.4202166,503.6442,3.3715999,3,4,10,36,0,2,3,86.169998,88.500999,136.40131,61.310001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,7,3,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.585501,0,21.192101,0,0,27.0103,4.8544002,0,0,1.3717999,9.9931002,0,3.8584001,0,0,5.7591,0,5.8495002,0,0,0,0,0,0,0,0,0,0,34.169498,16.624599,0,0,0,0,35.035301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8964,0,3.0274,0,0,3.8585999,1.6181,0,0,1.3717999,1.9986,0,1.9292001,0,0,5.7591,0,5.8495002,0,0,0,0,0,0,0,0,0,0,17.084801,16.624599,0,0,0,0,17.5177,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,186,459,214,408,57,23.750454,1.7560976,1.9342793,0.20519371,4121,6.5412698,32.585518,24,2.814733,0.20854449,35591.633,153.46065,194.92238,79,16978,27669,38.166668,13,17000,44208,228.94444,159,2518,144,53.542465,5.7345023,2.3555987,852,413,11.472222,1.6126543,21.859205,12.880767,11.408906,7.5402699,5.3190246,3.3935397,0.60720015,0.33896756,0.20743464,0.11424651,0.064866155,0.038129661,3616.1667,169.8231,5.34232,216,1.0169027,11.5,4.6666665,2.875,2.0844445,2.0208333,1.1583673,0.88715279,0.7515747,0.4325,0.38414446,0.30263159,0.084848486,0.050438598,0.037222221,0.035453215,0.018989628,0.015295737,0.01391805,0.00865,0.008350967,0.56744754,19322,84.93129,153.46065,105.91091,0,0,20.5,4,30,0,0,28,0,0,0,26,0,0,58,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3628.1011,3631.8884,3626.0906,4366.1157,4578.2715,1.9147779,1.9129355,1.9154706,1.6050918,1.5355169,14,7,1,1.693797,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,26.509861,16.913671,16.565241,12.031969,9.7070751,6.5445886,0.73638505,0.44509661,0.30118617,0.18230255,0.11837897,0.073534705,4.3281536,339.41119,30.424158,13.294972,11.666884,11.235787,0.59287918,0.32346088,0.16334568,0.093620263,88.5,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,38,18,18,3,3,1,1,33,-15,0.5,-1.6666666,0.16666667,690.13458,23.105251,0,0,0,0,0,0,667.02936,80.772804,63.09219,76.994812,21.32432,7.938765,11.360349,0,0,35.550434,393.10092,35.057926,24.717337,35.550434,0,0,56.657166,35.140152,300.56656,130.1223,23.302103,7.9801702,16.376654,0,24.663788,636
+Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1,BACE_639,1,,7.4089355,397.23099,3.3666999,4,1,3,26,0,1,3,89.599998,68.807999,95.412102,43.813,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,5,0,0,0,2,6,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0251999,0,3.9353001,0,0,12.9409,0,0,0,1.239,5.6448002,0,0.28749999,0,8.7889004,0,0,4.2181001,0,0,0,6.1465998,4.9060998,0,0,0,0,0,0,14.4339,7.3102002,0,0,0,17.506599,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.6076,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0251999,0,1.9676,0,0,2.5882001,0,0,0,0.61949998,0.94080001,0,0.28749999,0,8.7889004,0,0,4.2181001,0,0,0,6.1465998,4.9060998,0,0,0,0,0,0,14.4339,7.3102002,0,0,0,17.506599,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8038001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,395.20987,162,386.22223,43,17.799812,1.8034682,1.9829947,0.23702398,1713,5.2707691,24.884954,20,2.7036648,0.23763131,669.31604,97.301895,126.44996,58.166668,7288,12501.333,20.366863,10,7390,21277.086,131.76923,95,956,96,41.693596,6.3836303,2.2042866,561,266,10.230769,1.4615384,13.723132,7.689177,5.9550719,4.0231237,2.6683276,1.332276,0.52781278,0.27461347,0.14524566,0.077367768,0.039825782,0.020816812,1374.6666,88.48642,4.3469987,216,0.82384044,7.5,4,2.8125,1.7377777,1,0.56816328,0.44791666,0.39027461,0.154375,0.18569534,0.26785713,0.097560979,0.065406978,0.043444443,0.030303031,0.018327847,0.016589506,0.016261443,0.006432292,0.011605958,0.56218368,6821,59.219795,97.301895,83.9235,0,0,14.583333,35,42,0,0,23,60,0,0,9,0,0,13,34,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,4,0,0,0,0,0,1314.2007,1338.0071,1312.868,1749.7094,1855.6339,2.05832,2.0313566,2.0598166,1.5711963,1.4840282,13,7,0.85714287,1.5891869,19.896976,12.858863,12.669798,9.9871588,8.797513,5.0561247,18.896976,12.281513,11.890759,9.3930426,8.0205774,4.7261815,0.72680682,0.43862545,0.2900185,0.18063544,0.11971012,0.073846586,3.6288812,218.8208,21.559149,9.1161947,7.6612577,7.5591302,0.59830588,0.34592286,0.18403836,0.094303541,68.805557,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,18,18,3,3,1,1,33,-15,0.69230771,-1.6666666,0.16666667,398.71561,0,0,0,0,0,0,0,398.71561,40.966709,28.7836,75.941307,20.673861,12.353073,14.198477,4.6994457,0,17.775217,183.3239,9.7519655,30.791382,43.445107,0,0,53.814152,44.625713,77.489082,80.860489,40.487206,0,9.7590303,7.6914635,0,639
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1,BACE_641,1,,7.3979402,607.68573,4.1546998,3,3,12,44,0,2,5,91.18,111.586,160.5262,74.647003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,7,0,0,12,2,0,0,2,6,2,1,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,2,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.0464001,0,17.029301,0,0,42.720001,2.1849,0,0,2.6387999,12.3354,4.9247999,-3.8494999,0,0,4.7069998,0,6.033,0,0,0,0,0,3.6466999,0,3.9598,0,0,17.7701,35.3722,0,0,0,0,47.765499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5232,0,2.4328001,0,0,3.5599999,1.0925,0,0,1.3194,2.0559001,2.4624,-3.8494999,0,0,4.7069998,0,6.033,0,0,0,0,0,3.6466999,0,3.9598,0,0,17.7701,17.6861,0,0,0,0,15.9218,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,234,651,276,606,71,31.322958,1.8790035,2.0378296,0.17867699,7335,7.7536998,38.596859,32,3.0765922,0.2033847,33536.195,204.2179,254.76576,97.5,31461,53841,54.954544,16,33084,95730,333.40909,228,4638,236,67.748665,6.8260374,5.6774096,1311,609,13.840909,2.1353307,24.902033,14.977603,11.422929,8.2671471,5.5412383,3.8082304,0.56595528,0.31203339,0.1655497,0.091857187,0.050374892,0.027797302,6364.7563,481.02997,6.3117433,5220,0.93610018,10,5.3333335,3.4791667,2.6755555,2.0830555,1.3715192,0.6467545,0.70547527,0.63438272,0.3941516,0.20833333,0.077294685,0.049002346,0.037683882,0.027774075,0.018286923,0.009799311,0.01119802,0.009193952,0.005630737,0.44856653,40686,108.45881,204.2179,132.3576,0,0,24.75,37,67,0,0,141,0,0,0,22,0,0,114,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,6110.0239,6118.5435,6106.5103,7750.4712,8225.8066,1.46605,1.4641794,1.466543,1.1661849,1.1023852,17,9,0.8888889,1.2246246,31.432146,21.045063,19.806471,16.002081,12.391889,9.5853214,31.432146,21.045063,19.806471,16.002081,12.391889,8.9622393,0.71436697,0.43843883,0.28705031,0.17780089,0.11265353,0.070568815,5.0721111,462.0961,35.138969,15.814299,14.236288,12.629503,0.58933985,0.34269324,0.18204097,0.10613426,111.58334,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,48,26,28,5,3,0.60000002,1.6666666,53,-25,0.59090906,-1.9230769,0.11538462,734.91656,17.305408,0,0,0,0,0,0,717.61115,69.25798,102.43847,105.19844,26.446373,66.007141,4.6843634,0,0,0,360.88379,18.118513,35.876671,7.2262611,54.055416,0,78.945702,43.810513,232.39134,190.87756,23.654478,0,23.859961,0,26.100143,641
+Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C,BACE_654,1,,7.3979402,410.41989,2.434,4,0,4,30,0,1,4,89.400002,77.918999,109.5882,49.501999,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,8,1,0,0,2,6,0,1,0,1,0,0,0,0,0,0,1,2,1,0,1,0,0,0,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.3392,0,0,0,0,22.423201,1.5814,0,0,1.7312,4.816,0,-0.68809998,0,9.2315998,0,0,0,0,0,0,6.2221999,10.9621,2.6566,0,3.3329999,0,0,0,16.323,0,0,0,0,33.754902,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1131001,0,0,0,0,2.8029001,1.5814,0,0,0.86559999,0.80269998,0,-0.68809998,0,9.2315998,0,0,0,0,0,0,6.2221999,5.4809999,2.6566,0,3.3329999,0,0,0,16.323,0,0,0,0,16.877501,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166,496,205,495,56,21.095648,1.8274112,2.0201833,0.21772262,2209,5.0781608,27.300512,26,2.6261444,0.19326074,2719.033,126.7935,149.16133,67,9477,17025,24.817778,13,9687,30646,147.26666,98,1478,104,49.175587,6.6431851,2.7985036,597,280,9.333333,1.2888889,16.673748,9.3442335,7.38375,5.2218118,3.3017204,2.2008255,0.55579162,0.2831586,0.14767501,0.072525159,0.037097979,0.018972633,1730.7333,143.2794,3.2256832,900,0.84947574,7.5,5.5555558,3.5763888,2.4305556,1.5319444,1.3373243,0.87159866,0.41550925,0.26564044,0.11560044,0.22727273,0.11111111,0.06386409,0.043402776,0.027853535,0.026222045,0.018158305,0.010387732,0.011068352,0.008892342,0.53934067,8172,74.422035,126.7935,90.594719,0,0,17,79,27,0,0,86,0,0,0,0,0,0,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,1725.1403,1727.395,1723.314,2090.2864,2203.9812,2.0496275,2.0474026,2.0512187,1.7378608,1.6622484,12,6,1,1.6080694,21.629028,14.251761,13.532355,12.13151,9.1112165,7.3002172,21.629028,14.251761,13.532355,12.13151,9.1112165,6.71415,0.72096759,0.43187156,0.27064711,0.16849318,0.10237322,0.063341036,3.7853358,293.44958,23.054419,9.0239677,6.6923208,6.9347444,0.6039502,0.3757661,0.19947883,0.11487896,77.916664,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,33,22,22,4,4,1,1,40,-18,0.73333335,-1.6363636,0.18181819,458.3576,0,0,0,0,0,0,0,458.3576,46.834496,36.793522,101.03584,32.765686,18.911983,23.455391,0,0,25.797289,172.76341,0,32.578724,36.923801,29.752501,0,8.5799971,57.577694,139.94241,107.97659,25.751898,3.2717392,16.002243,0,0,654
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F,BACE_655,1,,7.3979402,366.41199,2.6203001,3,0,3,26,0,1,4,99.82,63.751999,98.232803,46.924,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,10,0,0,0,2,5,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5579,0,0,0,0,30.3771,0,0,0,1.8309,6.3118,0,-0.49900001,0,9.0311003,0,0,0,0,0,0,6.0767002,4.8255,2.655,0,0,0,0,0,15.7167,0,0,0,0,16.273199,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3129001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5579,0,0,0,0,3.0376999,0,0,0,0.91540003,1.2624,0,-0.49900001,0,9.0311003,0,0,0,0,0,0,6.0767002,4.8255,2.655,0,0,0,0,0,15.7167,0,0,0,0,16.273199,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3129001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144,388.44446,178,397,47,19.186106,1.9378881,2.0915954,0.22830035,1498,4.609231,24.191132,23,2.3937409,0.20293702,138.88484,103.04842,122.95071,56.5,6600,11206.333,18,10,6859,19362,115.23077,79,942,82,32.786602,6.1216884,2.5064201,463,213,8.1923075,1.1923077,13.886955,7.9140253,5.9791842,4.5294385,2.9104586,1.890246,0.53411365,0.27289742,0.1390508,0.071895853,0.037313569,0.019288225,1160.9,110.11055,3.1182182,900,0.81869227,5.5,4.4444447,3.1388888,1.5972222,1.1152778,0.76997733,0.44270834,0.28321838,0.11439043,0.029382717,0.18965517,0.10335917,0.066784874,0.033275463,0.024245169,0.021388259,0.015265805,0.010893014,0.006728849,0.007345679,0.47159576,5099,62.956062,103.04842,83.408371,0,0,13.694445,30,17,24,0,26,0,0,0,0,5,0,8,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1157.4108,1168.479,1156.6389,1358.474,1410.3502,2.0173464,2.0006216,2.0182791,1.760622,1.7081386,10,5,1,1.5724407,18.664743,13.036548,11.970048,11.086309,8.3941717,7.0463738,18.31119,12.536548,11.472157,10.582954,8.085577,5.6522551,0.70427656,0.43229476,0.26679435,0.1679834,0.10366124,0.064230174,3.5722749,239.88333,19.74444,8.053381,6.2217522,6.1157503,0.59333998,0.37704271,0.21279436,0.11765687,63.75,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,22,22,4,4,1,1,40,-18,0.84615386,-1.6363636,0.18181819,371.19925,0,0,0,0,0,0,0,371.19925,25.618038,53.953518,87.718468,25.679268,18.911983,17.775217,0,0,8.0220718,133.52069,0,30.791382,19.148586,34.157532,0,25.739992,53.679947,60.714535,107.62157,20.071724,3.2717392,16.002243,0,0,655
+Fc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,BACE_673,1,,7.3372421,491.6087,4.4835,2,3,9,35,0,2,3,65.940002,88.834999,130.21761,58.747002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,6,2,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.902,0,21.9018,0,0,20.448299,2.2990999,0,0,1.3168,10.2823,0,3.3745999,0,0,5.5539999,0,5.7568002,0,0,0,0,0,0,0,0,0,0,17.965401,16.456301,0,0,0,0,54.7854,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7255001,0,3.1287999,0,0,3.408,1.1496,0,0,1.3168,1.7137001,0,1.6873,0,0,5.5539999,0,5.7568002,0,0,0,0,0,0,0,0,0,0,17.965401,16.456301,0,0,0,0,18.261801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182,481,209,422,55,23.057306,1.75,1.9324337,0.20825513,3796,6.3798318,31.801378,24,2.8251343,0.20983514,33596.066,148.20316,187.67288,77.5,15688,26217,34.36898,13,15735,43088,216.91429,153,2237,132,57.047638,6.6889858,2.3707938,825,399,11.4,1.5885714,21.135256,12.43946,10.991392,7.0656652,5.1411185,3.1707323,0.60386443,0.33620161,0.2035443,0.11040102,0.062696561,0.035626203,3372.6667,162.78972,5.4958744,216,1.0086049,11.5,4.2222223,3,2.3644445,1.9583334,1.0612245,0.84375,0.62005544,0.33437499,0.38414446,0.3108108,0.078189299,0.054545455,0.04222222,0.032638889,0.017986855,0.015625,0.012654193,0.007776163,0.009369377,0.57244891,17486,82.709038,148.20316,102.8418,0,0,20.25,4,14,0,0,42,0,0,0,5,0,0,49,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,0,0,0,0,0,0,0,0,3302.0596,3306.3176,3298.9041,4028.4419,4248.085,1.9303849,1.9281657,1.9316621,1.600153,1.5242412,14,7,1,1.6888577,25.802753,16.375666,16.419949,11.471601,9.5803089,6.6963091,25.802753,16.375666,16.419949,11.471601,9.5803089,6.6963091,0.73722154,0.44258559,0.30407313,0.17924377,0.11683303,0.075239427,4.2349992,328.28583,29.380543,12.578972,11.396766,10.559343,0.59553289,0.31891823,0.16826737,0.10001247,88.833336,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,37,18,18,3,3,1,1,33,-15,0.51428574,-1.6666666,0.16666667,657.48267,1.7809315,0,0,0,0,0,0,655.70172,83.956215,55.033691,68.80648,0,7.938765,17.040524,0,0,53.325649,371.38132,18.41943,24.717337,53.325649,0,0,35.366535,53.707146,304.68671,97.445267,28.982277,7.9801702,8.1883268,0,24.663788,673
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1,BACE_675,1,,7.3372421,376.8125,1.95,4,1,3,26,0,1,3,89.599998,66.529999,95.393204,43.678001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,6,0,0,0,2,5,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0995002,0,6.0215001,0,0,16.5063,0,0,0,2.2665,5.8720002,0,0.26390001,0,9.5569,0,0,4.4130998,0,0,0,6.7494998,5.1687002,0,0,0,0,0,0,14.7193,8.4833002,0,0,0,17.834999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8604999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0995002,0,2.0072,0,0,2.7509999,0,0,0,1.1332999,1.1744,0,0.26390001,0,9.5569,0,0,4.4130998,0,0,0,6.7494998,5.1687002,0,0,0,0,0,0,14.7193,8.4833002,0,0,0,17.834999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8604999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136,391.60495,158,372.11111,44,18.087494,1.8461539,2.0050578,0.23513149,1720,5.2923079,24.944109,19,2.7381494,0.23899196,304.77533,97.064934,126.52033,57.833332,7336,12510.667,21.538462,9,7471,21306.555,132.30769,96,944,104,39.762943,6.45854,2.2183268,566,268,10.307693,1.5384616,14.129625,8.0216331,6.1899877,4.0405231,2.7117774,1.5486418,0.54344714,0.28648689,0.15474969,0.080810457,0.043044087,0.023114057,1369.0476,88.124725,4.2964163,252,0.85946065,7,3.7777779,2.4375,1.6583333,0.90277779,0.56331062,0.44444445,0.28495055,0.154375,0.15131517,0.25,0.094444446,0.055397727,0.042521369,0.026552288,0.017603457,0.016460905,0.012389154,0.007017045,0.009457198,0.52238637,6893,59.019005,97.064934,81.375725,0,0,14.666667,35,43,0,0,23,33,0,0,8,0,0,12,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,1323.5914,1336.5555,1322.6449,1796.7549,1917.8419,2.0479419,2.0335546,2.0489821,1.5340989,1.4409467,13,7,0.85714287,1.583761,19.233841,12.659504,12.11315,9.5682125,7.6929116,5.3614845,18.733841,12.37083,11.704901,9.2795372,7.5262451,5.1474085,0.7205323,0.44181532,0.29262254,0.18559076,0.11946421,0.076826997,3.6606951,217.31776,21.11425,9.263154,7.0652547,7.5224829,0.5911172,0.33785403,0.17557351,0.096768774,66.527779,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,19,19,3,3,1,1,35,-16,0.73076922,-1.6842105,0.15789473,415.53415,0,0,0,0,0,0,0,415.53415,47.518948,37.363598,93.285645,10.921895,12.353073,12.281507,4.6994457,0,17.775217,179.33484,10.004236,40.498199,33.738289,0,0,26.907076,53.205711,77.204048,131.33432,34.950817,0,0,7.6914635,0,675
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C,BACE_678,1,,7.3279023,520.68292,3.5589001,5,4,11,38,0,3,4,97.290001,82.500999,142.42931,64.280998,0,0,0,0,0,0,0,1,0,1,1,0,1,1,0,1,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,8,1,0,6,3,0,1,1,5,0,2,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.6019,0,23.054001,7,0,23.9652,5.0362,0,4.0377998,1.4229,13.4928,0,3.6071999,0,0,5.5451002,0,6.0574999,0,0,0,0,7.3965001,0,0,0,0,0,18.2269,17.204901,17.995001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9004998,0,2.8817999,7,0,3.9942,1.6787,0,4.0377998,1.4229,2.6986001,0,1.8036,0,0,5.5451002,0,6.0574999,0,0,0,0,7.3965001,0,0,0,0,0,18.2269,17.204901,8.9975004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,200,453,231,444,57,26.523043,1.8536586,2.0096786,0.19417277,4963,7.0597439,34.321251,27,3.0171144,0.21408369,8932.0654,163.44144,210.70453,81.5,20923,31523,43.69529,13,21489,48330,261.21054,183,2972,204,40.091122,5.3924961,2.0995662,1074,507,13.342105,1.7631578,23.126879,13.627252,12.115785,7.0335455,5.6310558,3.6988671,0.60860211,0.33237201,0.20535229,0.10193545,0.059904851,0.034248769,4252.1665,280.6452,5.6003475,840,0.99711603,11,3.7777779,3,2.5733333,1.2986112,1.2563266,0.78993058,0.68984634,0.546875,0.40465257,0.2682927,0.066276804,0.052631579,0.044367816,0.022010358,0.022040816,0.013388653,0.012318684,0.009594298,0.007225939,0.51092172,25132,89.672844,163.44144,113.0005,0,0,20.25,16,66,0,0,0,0,0,0,42,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4346.9346,4350.1587,4347.5273,5265.4053,5498.7295,1.5689728,1.5677667,1.5687575,1.2986186,1.2442942,17,9,0.8888889,1.380254,27.338287,18.093399,17.364643,12.401425,10.730693,7.7909379,27.338287,18.093399,17.364643,12.401425,10.267304,7.7909379,0.71942866,0.44130242,0.29431596,0.1797308,0.11408117,0.072138317,4.6678567,367.22891,30.947056,14.759003,13.961219,12.019675,0.58505636,0.31732869,0.16864757,0.096178129,82.5,0,1,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,41,19,21,4,2,0.5,2,40,-19,0.5,-2,0.10526316,715.31091,15.818947,0,0,0,0,0,0,699.49194,93.216339,47.399673,99.014641,20.673861,9.4061184,0,0,14.038015,7.4070859,424.15515,38.175629,24.717337,9.4417677,0,14.038015,48.077168,45.445873,301.86465,150.00328,35.307796,7.4070859,16.168497,0,24.663788,678
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC,BACE_686,1,,7.3010302,574.77332,5.1953001,4,4,8,42,0,2,4,96.43,88.084999,158.7863,76.403999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,7,0,0,11,3,0,0,1,7,0,1,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25.1028,0,19.907301,0,0,47.106499,5.3111,0,0,1.5123,20.0989,0,1.8313,0,0,5.6708999,0,12.9378,0,0,0,0,0,0,0,0,0,0,18.8414,18.9074,18.3134,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0205998,0,2.8439,0,0,4.2824001,1.7704,0,0,1.5123,2.8713,0,1.8313,0,0,5.6708999,0,6.4689002,0,0,0,0,0,0,0,0,0,0,18.8414,18.9074,9.1567001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,214,477,245,474,67,29.413414,1.873606,2.014396,0.18438572,6236,7.2427411,36.947994,26,3.0912411,0.19799745,12672.431,191.83328,238.4166,89.5,26331,38386,43.859409,13,27241,57272,296.95239,202,3988,218,39.733944,6.664742,2.1206317,1190,564,13.428572,1.9047619,25.78196,15.166295,12.274478,8.0369387,5.3721929,3.4079044,0.6138562,0.33702877,0.19797546,0.10574919,0.057765514,0.033086449,4826.6816,289.24588,5.267065,3168,1.0110863,10,4.4444447,2.8125,2.5155556,1.9930556,1.0995919,0.83680558,0.82237339,0.45249999,0.35945311,0.22222222,0.071684591,0.04197761,0.036993463,0.026574073,0.014280413,0.010867605,0.010820703,0.006856061,0.006418806,0.44227675,32180,101.91232,191.83328,125.4004,0,0,22.25,18,67,0,0,0,0,0,0,45,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5328.2202,5332.9023,5329.124,6736.5156,7088.0981,1.6827179,1.681203,1.6824341,1.3355573,1.2697399,17,9,0.8888889,1.4416192,30.114309,20.1402,18.459066,14.428771,11.300159,8.2677679,30.114309,20.1402,18.459066,14.428771,11.300159,8.2677679,0.71700734,0.44755998,0.2977269,0.18985225,0.12150709,0.080269597,4.839602,424.3808,34.865185,17.065557,13.900646,14.166519,0.57859975,0.32630995,0.16679358,0.097222202,88.083336,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,42,45,28,30,4,2,0.5,2,58,-28,0.66666669,-2,0.071428575,804.03058,1.7809315,0,0,0,0,0,0,802.24963,101.74565,105.48208,95.336876,9.7519655,12.942568,9.7495518,0,0,0,469.02185,38.175629,24.717337,6.7790017,0,0,63.511436,91.401207,270.5119,246.41284,21.977617,0,15.87979,0,24.663788,686
+S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)C)C(=O)NCc1ccccc1,BACE_696,1,,7.3010302,796.00751,3.6664,8,5,13,55,0,6,4,216.92,136.25101,213.91341,94.352997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,4,0,0,12,7,0,0,4,6,0,0,0,0,0,0,4,0,0,0,0,0,1,0,0,0,0,1,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31.451401,0,8.9174995,0,0,44.812099,9.3573999,0,0,5.1044002,12.8877,0,0,0,0,0,0,23.632,0,0,0,0,0,2.9907999,0,0,0,0,19.0324,109.4201,10.1855,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4321001,0,0,-2.9391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4931002,0,2.2293999,0,0,3.7342999,1.3368,0,0,1.2761,2.1479001,0,0,0,0,0,0,5.908,0,0,0,0,0,2.9907999,0,0,0,0,19.0324,18.2367,10.1855,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4321001,0,0,-2.9391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,280,720.46814,321,607.76923,90,36.410553,1.76,1.9386853,0.16572437,12995,8.7508421,45.786556,33,3.3648167,0.18338704,1.78E+08,281.94351,337.69772,119.16666,53929,84891.125,73.451241,20,55216,136108.95,472.54544,327,8005,397,95.39241,6.9228148,5.506619,1930,924,16.799999,2.5163636,32.665604,18.929932,15.201836,9.7565308,6.1992421,3.7489429,0.59392005,0.32637811,0.18538824,0.098550811,0.052094471,0.028401082,10856.846,500.83289,6.9944468,2952,0.97913438,14.5,7.1111112,3.875,3.7066667,3.1111112,1.8979591,1.6753472,1.3630717,0.93844903,0.68605244,0.25,0.086720869,0.043055557,0.039017543,0.029075805,0.016648764,0.013845845,0.01206258,0.009384491,0.007376908,0.49981144,80661,138.88211,281.94351,175.71506,0,0,30.972221,86,308,80,0,0,0,0,0,246,136,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10945.318,11304.9,10947.067,14491.82,15035.13,1.7748789,1.7256458,1.7745925,1.3491241,1.2978827,21,11,0.90909094,1.5080395,41.052208,27.223236,27.010111,20.249386,15.447227,11.13795,40.448654,25.92065,24.81114,18.776928,14.368245,10.312167,0.73543006,0.44690776,0.30257487,0.18966593,0.12074155,0.078122474,5.5429735,617.5033,48.664177,23.280592,18.656563,20.598743,0.59173161,0.33001575,0.16270308,0.091204077,135.80556,0,0,0,3,0,0,0,0,0,0,0,0,1,0,0,0,0,0,55,58,27,29,4,2,0.5,2,56,-27,0.4909091,-2,0.074074075,991.36584,0,0,0,0,0,0,0,991.36584,119.13352,118.68372,195.22806,0,12.653861,4.6843634,0,0,0,540.9823,26.642733,78.532349,20.337006,33.175568,17.368519,118.44287,47.026844,330.45795,240.62169,39.228699,0,39.531593,0,0,696
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)-c1cncnc1,BACE_726,1,,7.2160964,425.45761,3.3385,4,0,3,32,0,1,5,86.160004,75.919998,120.8703,58.040001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,0,0,0,2,8,0,1,0,1,0,0,0,0,0,0,1,2,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.6978998,0,0,0,0,38.360001,0,0,0,2.0927999,13.1718,0,-0.1733,0,9.4202003,0,0,0,0,0,0,6.6208,10.9629,0,0,3.0775001,0,0,0,15.4359,0,0,0,0,17.6751,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.849,0,0,0,0,3.1967001,0,0,0,1.0464,1.6465,0,-0.1733,0,9.4202003,0,0,0,0,0,0,6.6208,5.4815001,0,0,3.0775001,0,0,0,15.4359,0,0,0,0,17.6751,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,180,480,223,504,62,23.868237,1.9492385,2.1083009,0.20468679,2545,5.1310482,28.69429,29,2.5837817,0.18199404,787.1734,141.82526,161.54364,69,11226,19317,26.941406,13,11853,34692,159.0625,101,1858,134,37.192493,6.850347,2.3577538,659,301,9.40625,1.28125,17.58062,10.099569,7.9056573,5.902154,4.3252516,2.6514864,0.54939437,0.2805436,0.14640106,0.074710816,0.040048625,0.020087019,1893.4368,193.70813,2.8847501,6264,0.84163082,7,5.1111112,3.7638888,2.2116666,1.6880555,1.3609524,0.82210177,0.49787414,0.26406637,0.12794612,0.19444445,0.094650209,0.060707886,0.035105821,0.026794532,0.021264881,0.014680388,0.011315322,0.009105736,0.007526243,0.46806923,9421,82.175591,141.82526,96.253761,0,0,16.5,64,38,0,0,35,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1943.6726,1945.1997,1942.7483,2216.7007,2297.9016,1.9100543,1.9087828,1.910691,1.7060251,1.6557223,12,6,1,1.4724035,22.457455,15.413558,14.389523,12.978377,11.043025,7.9038124,22.457455,15.413558,14.389523,12.978377,11.043025,7.7038279,0.70179546,0.42815438,0.26647264,0.16428326,0.10225023,0.060660064,3.978683,332.94791,23.672274,9.5330906,6.7623091,7.0521851,0.59630007,0.37132674,0.20965706,0.12109646,75.916664,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,36,27,29,5,3,0.60000002,1.6666666,55,-26,0.84375,-1.925926,0.11111111,459.2106,0,0,0,0,0,0,0,459.2106,35.191463,69.437614,106.99361,32.765686,26.261126,18.943968,0,0,17.775217,151.8419,-0.30091545,40.498199,36.658752,0,0,42.899986,40.363262,120.72316,120.74127,50.722771,0,0,6.9041042,0,726
+Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1,BACE_730,1,,7.2146702,383.41611,2.9367001,4,0,2,28,0,1,4,77.150002,68.335999,102.5537,46.493999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,6,0,0,0,2,6,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,2,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16.0427,0,2.1059999,0,0,18.9016,0,0,0,2.3824999,9.3947001,0,0.77399999,0,9.4244003,0,0,0,0,0,0,6.6290998,0,2.9207001,0,0,0,0,0,16.6103,16.2658,0,0,0,16.9307,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0107002,0,2.1059999,0,0,3.1503,0,0,0,1.1912,1.5658,0,0.38699999,0,9.4244003,0,0,0,0,0,0,6.6290998,0,2.9207001,0,0,0,0,0,16.6103,8.1329002,0,0,0,16.9307,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160,438,196,444,53,19.591572,1.8064516,2.0131466,0.22592556,1850,4.8941798,25.761166,27,2.4941084,0.20154494,2088.6709,115.33269,136.21454,62,7990,13760,21.724489,13,8166,23840,132.14285,92,1124,102,39.890797,6.1412086,2.3994663,538,251,8.9642859,1.2602041,16.245695,8.9712343,7.823648,5.2407708,3.9044893,2.5332587,0.58020341,0.28939465,0.15966628,0.078220464,0.041983753,0.022028336,1316.5,116.38824,2.9717035,1050,0.86818397,9.5,4.4444447,3.8611112,2.8361111,1.6638889,0.73886621,0.70489657,0.37441736,0.39969906,0.14784409,0.30645162,0.090702951,0.072851151,0.054540597,0.033277776,0.018945288,0.023496551,0.012480578,0.016654128,0.009240256,0.62940061,6729,69.346756,115.33269,83.503914,0,0,15.5,6,51,0,0,27,0,0,0,22,0,0,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1445.1012,1446.479,1444.4025,1864.9811,1967.9872,2.0165486,2.0149465,2.0171905,1.6121671,1.5390122,11,6,0.83333331,1.5772808,20.26722,13.148633,13.393814,11.010894,9.4049797,7.2329268,20.26722,13.148633,13.393814,11.010894,9.4049797,7.0329428,0.72382927,0.42414945,0.27334315,0.1643417,0.10112881,0.063935839,3.6291935,269.20926,21.183815,7.5691495,5.9883766,5.726552,0.61152214,0.36270043,0.20242813,0.1223182,68.333336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,31,20,22,4,2,0.5,2,42,-20,0.71428573,-2,0.1,446.85657,0,0,0,0,0,0,0,446.85657,63.372482,40.783108,45.990231,19.503931,16.265728,15.810551,0,0,17.775217,227.35533,19.503931,30.791382,27.482035,0.44725937,0,8.5799971,58.844093,161.21884,102.7002,25.751898,3.556777,7.9801702,0,0,730
+O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1,BACE_745,1,,7.154902,456.53619,4.1027002,5,0,6,34,0,1,5,90.040001,73.918999,129.2532,60.091,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4,0,0,11,1,0,0,2,6,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.5890002,0,12.1098,0,0,38.470001,1.7573,0,0,2.3482001,12.4649,0,-0.31549999,0,9.6876001,0,0,0,0,0,0,6.7740998,5.8649001,2.9695001,0,0,0,0,0,17.2537,17.650101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7945001,0,3.0274999,0,0,3.4972999,1.7573,0,0,1.1741,2.0775001,0,-0.31549999,0,9.6876001,0,0,0,0,0,0,6.7740998,5.8649001,2.9695001,0,0,0,0,0,17.2537,8.8249998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,186,462,227,492,60,25.542213,1.9902439,2.1196301,0.1978658,3206,5.7147951,30.635571,28,2.866116,0.19254638,276.40732,149.94221,177.39264,73,14105,22070,33.833912,12,14986,36121,188.58824,123,2230,148,33.586761,6.7436295,2.5723119,790,361,10.617647,1.7128028,19.400366,11.522951,8.7570419,6.6924992,4.1437006,3.0087566,0.57059902,0.30323556,0.15921895,0.084715173,0.041855559,0.024264166,2507.5,242.24797,3.6664708,5400,0.90970665,7,4.8888888,3.3333333,2.0194445,1.6255555,1.2809523,0.8950184,0.52812421,0.31564042,0.18427099,0.18421052,0.088888891,0.055555556,0.033105645,0.025008546,0.020332577,0.015169804,0.009780078,0.007340475,0.007087346,0.43939209,13271,85.294334,149.94221,103.44504,0,0,17.5,30,77,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2519.2559,2520.6899,2519.6831,3210.0811,3362.1602,1.7479861,1.7470561,1.747715,1.4054558,1.3483143,14,7,1,1.3773034,23.708532,16.524042,14.78784,13.536013,10.537107,8.0123186,23.708532,16.524042,14.78784,13.536013,10.537107,7.3207526,0.69730973,0.43484321,0.26886982,0.17134194,0.10643543,0.064217128,4.2549615,347.81686,25.641273,11.170909,8.8177776,8.4245987,0.58478802,0.36476049,0.20302865,0.11438125,73.916664,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,38,28,28,5,5,1,1,51,-23,0.82352942,-1.6428572,0.17857143,546.14917,0,0,0,0,0,0,0,546.14917,57.090034,71.11351,76.956314,41.347721,18.911983,10.130377,0,0,0,270.59924,19.503931,40.23315,9.7068186,0.44725937,0,51.79871,50.467552,169.34335,163.1944,30.202101,3.2717392,7.9801702,0,0,745
+S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,BACE_764,1,,7.124939,547.62567,1.9094,3,3,10,37,0,4,3,114.61,105.918,131.7211,59.375,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,6,3,0,0,0,6,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.9583,0,9.4259005,0,0,23.061399,3.52,0,0,0,10.3876,0,-1.999,0,9.1733999,4.9288998,0,0,0,0,0,0,0,0,0,0,0,0,17.5599,35.334599,7.7846999,0,0,0,64.902,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5051999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9861002,0,1.571,0,0,3.8436,1.1733,0,0,0,1.7313,0,-0.99949998,0,9.1733999,4.9288998,0,0,0,0,0,0,0,0,0,0,0,0,17.5599,17.667299,7.7846999,0,0,0,16.2255,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.5051999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,196,583.02368,223,430.46155,57,23.750454,1.7011495,1.9000956,0.20519371,4842,7.2702703,33.88047,27,3.2083967,0.23098247,318587.88,156.06239,205.19293,83.666664,19882,35571.383,46.828342,15,19893,61892.617,261.72974,184,2876,179,80.01741,6.398695,5.6857533,1063,517,13.972973,2.3535428,21.484417,12.792674,11.577199,7.2471008,5.2768698,3.3459163,0.58065993,0.32801726,0.19622372,0.10980456,0.064352065,0.038021777,4117.6665,188.28346,6.0728774,216,0.98405182,13,4.8888888,3.5625,2.6800001,1.5833334,1.1812245,1.078125,0.77248675,0.49812499,0.28905213,0.33333334,0.082862526,0.0625,0.050566036,0.030448718,0.021874527,0.018588362,0.013794406,0.011321022,0.007226303,0.6252889,26086,86.530602,156.06239,117.11062,0,0,22.777779,9,48,11,0,68,0,0,0,35,13,0,144,0,0,0,0,0,40,0,0,0,0,0,0,0,0,30,0,0,0,0,0,0,0,0,0,4046.3511,4125.1558,4041.9006,5295.4971,5553.8496,1.8679731,1.8279456,1.8693953,1.4615738,1.404744,18,9,1,1.5666769,27.845648,17.891996,19.5334,13.004838,10.582065,7.7616162,27.595648,17.038445,18.247169,12.190063,9.5520344,6.8360724,0.74582833,0.43688318,0.30927405,0.18469793,0.11648823,0.077682644,4.4626856,345.39642,31.787863,12.840219,12.983869,11.031435,0.61110038,0.31340122,0.14917068,0.085272722,105.47222,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,37,39,18,18,3,3,1,1,33,-15,0.48648649,-1.6666666,0.16666667,652.92694,23.695816,0,0,0,0,0,0,629.23114,60.473282,71.510376,86.719269,31.666849,61.994183,15.429726,0,0,17.775217,307.35806,28.171394,12.853045,51.570648,54.055416,0,56.657166,27.648426,176.55832,174.34039,36.498634,0,8.1883268,0,26.385181,764
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C,BACE_770,1,,7.1051302,439.48419,3.8422,5,0,4,33,0,1,5,86.279999,75.086998,124.9781,59.943001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,11,0,0,0,1,10,0,1,0,1,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.9356,0,0,0,0,35.452499,0,0,0,1.1540999,17.624901,0,-0.20119999,0,9.4799995,0,0,0,0,0,0,6.6497998,17.840401,0,0,0,0,0,0,0,8.0621996,0,0,0,17.7862,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9784999,0,0,0,0,3.223,0,0,0,1.1540999,1.7625,0,-0.20119999,0,9.4799995,0,0,0,0,0,0,6.6497998,5.9468002,0,0,0,0,0,0,0,8.0621996,0,0,0,17.7862,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184,488,228,518,64,24.561384,1.9507389,2.1049345,0.20177789,2786,5.276515,29.483265,29,2.6407886,0.18173926,826.36249,147.79312,168.53404,71,12219,20586,29.298439,13,12856,36021,168.84848,107,2041,141,34.547527,6.919734,2.3661156,711,326,9.878788,1.2910928,18.503271,10.487337,8.0208607,6.0249109,4.519856,2.6210089,0.56070518,0.28344154,0.14583382,0.07438162,0.040355857,0.019559767,2077.2415,206.42705,2.9220209,6264,0.85032463,7,5.1111112,4.0138888,2.2516665,1.7505555,1.3609524,0.82210177,0.55381548,0.30406636,0.15263748,0.1891892,0.092929296,0.062717013,0.033606965,0.02735243,0.020937728,0.013933928,0.011302358,0.008943128,0.007268452,0.46091205,10601,84.853348,147.79312,99.768578,0,0,17,60,39,0,0,34,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2130.9761,2132.7849,2130.0957,2532.4241,2642.1975,1.9067301,1.9053153,1.9072751,1.6430809,1.5849193,13,7,0.85714287,1.4682559,23.164562,15.951563,14.602509,13.116448,11.768048,8.0000372,23.164562,15.951563,14.602509,13.116448,11.768048,7.8000531,0.70195639,0.43112332,0.26550016,0.16193147,0.10507186,0.06046553,4.049377,346.08316,24.627451,10.130447,7.0036974,7.5602155,0.58995473,0.37245241,0.21766055,0.11899983,75.083336,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,27,29,5,3,0.60000002,1.6666666,55,-26,0.81818181,-1.925926,0.11111111,487.8429,0,0,0,0,0,0,0,487.8429,45.588055,62.533512,87.734886,31.595757,23.915787,24.009155,9.976306,0,17.775217,184.71423,9.7519655,32.001633,36.658752,0,0,42.899986,53.030201,104.88466,157.89293,56.829239,-6.1064663,0,0,0,770
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1,BACE_775,1,,7.09691,456.4155,3.8395,3,0,5,33,0,1,5,77.709999,88.335999,111.8045,53.044998,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,11,0,0,0,2,6,0,2,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3168998,0,0,34.083099,0,0,0,4.3172002,8.1643,0,-3.9010999,0,9.9979,0,0,0,0,0,0,6.7779999,4.9679999,3.6149001,0,0,0,0,0,0,5.2625999,0,0,0,59.364399,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.1585,0,0,3.0985,0,0,0,2.1586001,1.3607,0,-1.9505,0,9.9979,0,0,0,0,0,0,6.7779999,4.9679999,3.6149001,0,0,0,0,0,0,5.2625999,0,0,0,14.8411,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,186,599,226,565,58,24.443602,1.9411764,2.097435,0.20226344,2999,5.679924,29.908937,30,2.8379474,0.19884109,768.60846,144.03593,170.90546,75.5,13131,25641,33.599632,13,13823,51766,181.75757,118,2104,141,52.371063,6.370749,6.0441699,759,349,10.575758,1.7539027,17.104164,10.08601,7.6119633,5.6692085,4.0035763,2.6748335,0.51830798,0.27259487,0.13592792,0.073626086,0.038869672,0.020575643,2281.1667,226.69223,3.5787463,5184,0.81778461,8.5,4.8888888,3.5416667,2.0594444,1.3275,1.0344218,0.78125,0.58757716,0.46064815,0.23385777,0.22972973,0.08730159,0.061063219,0.033216845,0.021762295,0.019892726,0.01662234,0.01199137,0.010469276,0.008661399,0.4920494,12522,83.033043,144.03593,100.65296,0,0,19.25,47,39,0,0,181,0,0,0,0,0,0,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,0,0,0,0,0,0,0,0,0,2309.0476,2312.803,2304.9478,3030.4685,3236.0479,1.7574103,1.7551867,1.7595307,1.4013041,1.3283267,14,7,1,1.3648202,23.216969,15.776642,15.52667,12.432236,10.646066,8.216382,23.216969,15.776642,15.52667,12.432236,10.646066,7.6303144,0.7035445,0.42639574,0.27726197,0.1614576,0.10335986,0.063585952,4.1472282,336.92346,24.458721,9.6678867,8.4337921,7.1655803,0.59857666,0.34500635,0.20056048,0.11340839,90.833336,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,26,28,5,3,0.60000002,1.6666666,53,-25,0.78787881,-1.9230769,0.11538462,460.55139,5.2446146,0,0,0,0,0,0,455.30676,31.467661,79.693512,59.947639,20.673861,18.911983,76.895821,0,0,8.0220718,164.93884,0,19.458784,27.539427,18.222477,54.055416,25.739992,62.016308,46.546986,151.82516,20.071724,7.3400974,8.0220718,-6.1064663,25.819407,775
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCCC2)N)c1ccc(OC(F)(F)F)cc1,BACE_776,1,,7.09691,484.46869,4.4819002,3,0,5,35,0,1,5,77.709999,91.335999,121.3137,56.715,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,11,0,0,0,2,6,0,2,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,1,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.7851,0,0,35.294498,0,0,0,4.8032999,8.7426004,0,-3.7516,0,10.4633,0,0,0,0,0,0,7.4454999,5.0762,3.9974,0,0,0,0,0,0,5.4183002,0,0,0,60.532902,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6963,0,0,3.2086,0,0,0,2.4017,1.4571,0,-1.8758,0,10.4633,0,0,0,0,0,0,7.4454999,5.0762,3.9974,0,0,0,0,0,0,5.4183002,0,0,0,15.1332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,194,607,234,573,65,25.829895,1.9444444,2.0917416,0.19676085,3455,5.8067226,31.305021,30,2.8530688,0.19048402,848.26233,157.43939,184.1476,79.5,15027,28517,36.489796,13,15775,55678,197.42857,126,2500,155,54.045525,6.4781871,6.0483022,803,371,10.6,1.6799999,18.518377,11.08601,8.3190699,6.1354365,4.5143538,2.9788895,0.52909648,0.28425667,0.14343224,0.077663749,0.04141609,0.022230519,2601.9019,244.5609,3.3794866,7344,0.85277003,8.5,4.8888888,3.9861112,2.3444445,1.3719444,1.0639002,0.86033165,0.64297527,0.4759568,0.28344455,0.21794872,0.08429119,0.061324786,0.034991708,0.020175654,0.01773167,0.015642393,0.011690459,0.009519136,0.008098415,0.47331572,14573,89.066376,157.43939,106.65296,0,0,20.25,47,39,0,0,181,0,0,0,0,0,0,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,0,0,0,0,0,0,0,0,0,2683.3096,2687.6243,2679.0027,3524.3738,3763.2275,1.7855326,1.78325,1.787481,1.4171331,1.3419217,14,7,1,1.396978,24.631182,16.776642,16.233776,12.932236,11.465071,8.6065922,24.631182,16.776642,16.233776,12.932236,11.465071,8.4066076,0.70374805,0.4301703,0.27989271,0.16369918,0.10518413,0.065167502,4.2528267,365.65677,26.374943,10.863015,8.122241,8.1860399,0.59294373,0.34005362,0.19910301,0.11489155,93.833336,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,35,39,28,30,5,3,0.60000002,1.6666666,57,-27,0.80000001,-1.9285715,0.10714286,513.27991,5.2446146,0,0,0,0,0,0,508.03528,40.366383,79.693512,59.947639,20.673861,18.911983,76.895821,0,0,8.0220718,208.76862,0,19.458784,27.539427,18.222477,54.055416,25.739992,70.915031,96.838127,145.3638,20.071724,7.3400974,8.0220718,-6.1064663,25.819407,776
+s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C,BACE_787,1,,7.070581,571.74463,3.8527,3,4,11,40,0,2,4,119.1,94.000999,155.3517,70.293999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,9,3,0,0,1,6,0,2,0,0,1,0,2,0,0,0,0,1,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.6236,0,18.779499,0,0,33.818501,4.7287998,0,0,1.3748,12.2837,0,3.8316,0,0,5.7747002,0,12.2879,0,0,0,0,6.3790998,0,0,0,0,0,18.319901,16.712,0,0,0,0,35.1991,0,0,0,0,0,0,0,0,0,0,0,0,0,2.8204,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9059,0,3.1299,0,0,3.7576001,1.5763,0,0,1.3748,2.0473001,0,1.9158,0,0,5.7747002,0,6.1440001,0,0,0,0,6.3790998,0,0,0,0,0,18.319901,16.712,0,0,0,0,17.599501,0,0,0,0,0,0,0,0,0,0,0,0,0,2.8204,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,210,505.44446,242,468.66666,61,27.621655,1.8320611,1.9947952,0.19027212,5558,7.1256409,35.669304,28,3.0134606,0.20426501,58812.809,177.85938,224.23955,87,23468,37084,49.355,14,24212,59403.332,277.89999,185,3716,194,52.478992,5.8338017,2.3486779,1074,509,12.725,1.8525,23.715048,13.949931,12.038824,7.9224167,5.5686278,3.6247821,0.5928762,0.324417,0.19417459,0.10563222,0.061193712,0.034521732,4756.1665,298.76779,5.2651811,1080,0.97325104,12,4.6666665,3.0972223,2.1194444,2.0141666,1.2678457,0.99564201,0.72688335,0.45532405,0.53759617,0.27906978,0.07526882,0.050774135,0.034184586,0.030987179,0.018923072,0.015556906,0.011357552,0.007343937,0.008959936,0.52346593,28164,96.18943,177.85938,122.71325,0,0,21.944445,38,56,22,0,84,0,0,0,5,23,0,30,0,0,0,0,0,30,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4817.7202,4864.2031,4815.623,5936.6924,6224.4194,1.632926,1.6194801,1.633369,1.3396297,1.2812047,16,8,1,1.4268274,29.269192,19.385433,19.152966,14.212611,10.995763,8.4669943,28.915638,18.931309,18.543177,13.59603,10.674649,7.3937106,0.72289097,0.440263,0.2990835,0.1812804,0.11730383,0.073937111,4.7438602,397.35574,33.278881,14.908754,14.616479,12.403666,0.59275794,0.32129335,0.1663658,0.094561033,94,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,43,23,23,4,4,1,1,42,-19,0.57499999,-1.6521739,0.17391305,726.40912,23.105251,0,0,0,0,0,0,703.30389,75.94754,46.453693,116.58743,39.624901,13.763716,11.360349,0,0,35.550434,387.12109,18.41943,31.49634,44.992203,0,15.935058,56.657166,36.54715,312.63486,129.73174,33.337967,13.80512,8.1883268,0,24.663788,787
+FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C)ccc1F)N,BACE_792,1,,7.0604806,378.34839,2.9533,4,1,3,27,0,1,3,89.599998,78.668999,90.646301,41.526001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,6,0,0,0,2,5,0,2,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.9528999,0,0.1996,0,0,16.366501,0,0,0,0.81900001,4.9604001,0,-4.0682998,0,8.4443998,0,0,4.2024002,0,0,0,5.2793002,5.4611001,0,0,0,0,0,0,14.7551,6.4211998,0,0,0,52.584099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4763999,0,0.1996,0,0,2.7277,0,0,0,0.4095,0.9921,0,-2.0342,0,8.4443998,0,0,4.2024002,0,0,0,5.2793002,5.4611001,0,0,0,0,0,0,14.7551,6.4211998,0,0,0,17.528,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146,498,174,445,48,18.087494,1.7608696,1.9540559,0.23513149,1850,5.2706552,25.576826,22,2.7315841,0.22864912,2348.8789,104.31857,132.33348,62.5,7831,15136,22.035666,11,7899,28911,137.03703,98,1054,113,57.346054,6.437521,4.7521281,586,279,10.333333,1.5061729,14.593376,8.0225105,6.3849177,4.3400316,2.6701429,1.465848,0.5404954,0.2766383,0.14511177,0.076140903,0.038144898,0.019544641,1487.6666,92.337189,4.2733932,216,0.82991487,8.5,5.3333335,2.875,2.4088888,1.0972222,0.64816326,0.52604169,0.36986646,0.21437499,0.17743087,0.29310346,0.12121212,0.059895832,0.057354495,0.027430555,0.01964131,0.019483024,0.014225633,0.008932292,0.009857271,0.6212787,7366,62.932594,104.31857,81.108551,0,0,16.75,35,42,0,0,69,0,0,0,9,0,0,35,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,1449.0596,1452.0215,1446.6088,1948.8931,2100.3833,2.0995324,2.0957453,2.1022227,1.5970891,1.4922885,13,7,0.85714287,1.6490223,19.819626,12.62083,12.645114,10.273859,7.7326264,5.5562811,19.819626,12.62083,12.645114,10.273859,7.7326264,5.5562811,0.73406023,0.43520102,0.28738895,0.18024313,0.11046609,0.074083745,3.6319125,235.26813,21.530436,8.285676,6.4083252,6.607193,0.60996473,0.35756445,0.17459242,0.10162671,78.666664,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,29,18,18,3,3,1,1,33,-15,0.66666669,-1.6666666,0.16666667,414.34808,0,0,0,0,0,0,0,414.34808,46.538033,37.363598,75.941307,19.400335,14.999329,10.364537,40.736389,0,17.775217,151.22935,9.7519655,40.23315,70.040283,0,0,8.5799971,57.292656,83.997162,86.487823,47.324482,-5.5363908,9.7590303,7.6914635,-1.2735245,792
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1,BACE_795,1,,7.0506101,532.6424,2.7787001,4,3,13,38,0,4,3,95.480003,95.334,140.30901,62.747002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,7,5,0,0,2,5,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.381001,0,16.0651,0,0,23.391701,7.5135002,0,0,3.3197999,7.7459998,0,0,0,0,4.9664001,0,6.1132998,0,0,0,0,0,4.0465999,0,0,0,0,17.738199,36.9837,8.0319004,0,0,0,35.231499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5953002,0,2.6775,0,0,3.3417001,1.5027,0,0,1.6599,1.5492001,0,0,0,0,4.9664001,0,6.1132998,0,0,0,0,0,4.0465999,0,0,0,0,17.738199,18.4918,8.0319004,0,0,0,17.615801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,529,217,464,56,25.372314,1.78125,1.9497331,0.19852717,5164,7.3456616,34.627903,22,3.2121842,0.22312464,93915.766,159.43948,212.15637,84.5,21345,35226,47.684212,13,21573,57920,271.78946,178,3564,214,62.170521,6.2208819,2.3922412,1075,520,13.684211,2.0166204,22.623295,13.25449,10.567034,7.0460801,4.7724347,3.059371,0.59534985,0.33136225,0.19212788,0.10516537,0.060410567,0.036421083,4694.6665,209.16049,5.6196766,180,0.99408674,9.5,4,3.3819444,2.1605556,1.3686111,0.9787755,0.74394131,0.58908099,0.37094906,0.40445054,0.2375,0.07272727,0.060391866,0.039282829,0.025344649,0.018822605,0.013051602,0.010519303,0.006999039,0.007777895,0.48463917,27186,87.029091,159.43948,114.4199,0,0,22.25,14,65,0,0,46,0,0,0,51,0,0,78,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,4513.4883,4519.8149,4511.7539,5893.2051,6274.9536,1.7959651,1.7935362,1.7964079,1.3855761,1.3039308,18,9,1,1.5778048,27.819262,18.06579,16.556404,12.768873,9.9854546,6.718009,27.819262,18.06579,16.556404,12.768873,9.9854546,6.4152598,0.73208582,0.45164475,0.30102551,0.1905802,0.12639816,0.081205823,4.6653214,349.0079,32.397587,15.765763,14.381965,13.441386,0.58054513,0.32781386,0.17197615,0.091669351,95.333336,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,40,17,17,3,3,1,1,31,-14,0.44736841,-1.6470588,0.17647059,715.38953,1.7809315,0,0,0,0,0,0,713.60858,83.844681,76.698479,94.724991,9.7519655,5.29251,16.425537,0,0,35.550434,393.10092,28.171394,42.655674,36.25539,0,0,37.771442,58.928017,248.44307,179.33723,35.014828,0,24.148668,0,24.663788,795
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1,BACE_802,1,,7.0457573,397.41779,5.4734998,3,0,6,29,1,1,4,67.919998,72.917999,103.1997,47.118,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,2,8,2,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6508,0,3.1919999,0,8.1798,26.1334,0.1433,0,0,2.0143001,7.0630002,0,-0.43799999,0,9.2989998,0,0,0,0,0,0,6.3663001,0,2.7713001,0,0,0,0,0,16.377399,6.0064998,0,0,0,29.810801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6508,0,3.1919999,0,4.0899,3.2667,0.071599998,0,0,1.0071,1.7658,0,-0.43799999,0,9.2989998,0,0,0,0,0,0,6.3663001,0,2.7713001,0,0,0,0,0,16.377399,6.0064998,0,0,0,14.9054,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158,458,191,431,49,20.977865,1.9016393,2.061378,0.21833299,2203,5.4261084,27.158058,24,2.7919071,0.21759379,825.05634,116.07227,144.88458,64.5,9557,16976,29.781214,11,9916,30505,151.93103,98,1564,125,39.674801,6.2507482,4.2521691,648,301,10.379311,1.7122474,15.88662,9.3752747,7.2694726,5.3441339,3.6487541,2.3213999,0.54781449,0.29297733,0.15466963,0.083502091,0.044497002,0.023448482,1754,149.97395,3.4604175,540,0.87893206,7.5,4.2777777,3.0833333,1.9572222,1.2855556,0.86616778,0.54340279,0.37264583,0.33470678,0.11305785,0.234375,0.097222224,0.062925167,0.039144445,0.025206972,0.020623043,0.015982434,0.011645182,0.010796993,0.005652892,0.51792145,8906,68.656403,116.07227,87.797806,0,0,16.25,6,30,0,0,54,0,0,0,7,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1726.3334,1728.2777,1724.6245,2178.8154,2299.2947,1.8709275,1.8692354,1.8721681,1.5393317,1.4731698,14,7,1,1.4733801,20.595648,13.896721,13.039051,10.926193,8.807025,6.4798269,20.595648,13.896721,13.039051,10.351278,8.807025,6.1965094,0.71019471,0.43427253,0.27742663,0.16969308,0.10740275,0.066629134,3.9394166,267.19385,22.089745,10.463674,7.8168669,7.9703398,0.59357738,0.35177916,0.19346961,0.11092684,74.416664,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,32,20,20,4,4,1,1,36,-16,0.68965518,-1.6,0.2,449.61282,4.4493618,0,0,0,0,0,0,445.16345,28.375362,79.99939,56.947674,14.201327,53.393822,5.0651884,0,0,0,211.63005,0,40.543346,9.7068186,36.484203,0,51.488575,49.47403,110.73943,101.9246,31.029167,3.2717392,7.9801702,0,6.9707508,802
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1,BACE_804,1,,7.0457573,349.40961,1.3087,4,0,3,25,0,1,4,112.71,57.084999,94.472801,45.762001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,10,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6015,0,0,0,0,30.990299,0,0,0,1.96,7.0565,0,-0.39829999,0,9.0545998,0,0,0,0,0,0,6.1276002,11.1302,2.7083001,0,0,0,0,0,15.7082,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3580999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6015,0,0,0,0,3.099,0,0,0,0.98000002,1.7641,0,-0.39829999,0,9.0545998,0,0,0,0,0,0,6.1276002,5.5651002,2.7083001,0,0,0,0,0,15.7082,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.3580999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,348.44446,170,374,44,18.780642,1.986755,2.1195962,0.23075163,1353,4.5100002,23.443857,22,2.4188302,0.20686819,70.576202,97.067062,116.62546,53.5,6010,9795.333,17.247999,9,6282,16324.333,108.24,73,881,85,24.164209,6.0923429,2.4057021,446,204,8.1599998,1.2064,13.456203,7.6581073,5.7280645,4.318285,2.7490456,1.802465,0.53824818,0.27350384,0.13970889,0.071971416,0.037149265,0.019175159,1039.8667,102.36036,2.9795761,900,0.82051152,5,4,2.7013888,1.4061111,1.0875,0.689161,0.34895834,0.16632023,0.089699075,0.029382717,0.17857143,0.097560979,0.061395202,0.031246914,0.02471591,0.02026944,0.013421474,0.007920011,0.006899929,0.007345679,0.44200128,4528,59.925903,97.067062,80.578247,0,0,12.694445,54,24,32,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1040.1666,1050.4713,1040.2711,1218.8412,1259.1204,2.0114858,1.994005,2.0113039,1.747305,1.6987135,10,5,1,1.5618497,17.7945,12.625864,11.442543,10.619482,7.9937625,6.7383819,17.440947,12.125864,10.944652,10.116127,7.6851668,5.3442631,0.69763786,0.43306658,0.26694274,0.16860211,0.10385361,0.063622177,3.5388489,226.16287,18.844414,7.8560748,6.2634139,5.9217248,0.58826405,0.3715511,0.21151623,0.11975142,57.083332,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,22,22,4,4,1,1,40,-18,0.88,-1.6363636,0.18181819,361.86942,0,0,0,0,0,0,0,361.86942,25.618038,36.793522,118.68455,47.52306,16.955656,0,4.2982249,0,0,111.99637,0,49.674915,9.7068186,16.382317,0,25.739992,34.563622,71.636429,122.84168,20.071724,3.2717392,7.9801702,0,0,804
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1,BACE_812,1,,7.0177288,468.5571,0.815,4,4,10,33,0,6,3,106.48,86.833,117.8147,50.883999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,0,3,6,0,0,2,3,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,2,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.4122,0,22.2136,0,0,8.0523005,7.7925,0,0,3.2528,2.6845,0,0,0,0,4.7613001,0,6.0412998,0,0,0,0,0,4.0007,0,0,0,0,33.316399,36.512199,0,0,0,0,34.8055,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7061,0,2.7767,0,0,2.6840999,1.2987,0,0,1.6264,0.89480001,0,0,0,0,4.7613001,0,6.0412998,0,0,0,0,0,4.0007,0,0,0,0,16.658199,18.2561,0,0,0,0,17.4028,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,168,465,195,397,49,22.194262,1.7837838,1.9592335,0.21226563,3323,6.2935605,30.503138,21,2.947623,0.22000289,9173.4746,133.92755,174.37015,74.5,13798,23001,33.641872,12,13883,37854,201.39394,135,2191,180,65.070511,6.0906277,2.401324,822,395,11.969697,1.8530762,19.344423,11.944468,9.4477119,6.9155579,4.3233342,3.2562315,0.58619463,0.34127054,0.19281046,0.11154126,0.061761919,0.038764659,2971.3999,151.86293,4.8783612,150,1.0238116,8,4,3.3541667,1.8683333,1.3513889,0.85147393,0.8542375,0.54776078,0.40283951,0.23895724,0.22857143,0.081632651,0.068452381,0.038129251,0.027579365,0.016695566,0.016117688,0.010533861,0.009155443,0.007241129,0.49686763,15155,75.822807,133.92755,99.573959,0,0,19.75,14,57,0,0,46,0,0,0,42,0,0,72,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2968.238,2972.438,2966.5176,3822.2407,4064.2996,1.8278514,1.8253754,1.8285593,1.4269048,1.3448646,15,8,0.875,1.6371334,24.120592,15.68878,14.391411,11.600365,8.5283489,6.3379869,24.120592,15.68878,14.391411,11.600365,8.5283489,5.6491547,0.73092699,0.44825086,0.29370227,0.18710266,0.12183356,0.07633993,4.2109003,296.58929,27.469584,12.725267,11.914497,10.592661,0.58344156,0.33764091,0.17765042,0.096825697,86.833336,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,35,16,16,3,3,1,1,29,-13,0.4848485,-1.625,0.1875,621.59216,1.7809315,0,0,0,0,0,0,619.81122,71.009987,59.016987,102.91331,0,2.646255,11.360349,0,0,35.550434,339.09485,35.057926,42.655674,36.25539,0,0,19.204447,43.175022,259.46741,98.351089,30.424416,0,32.336994,0,24.663788,812
+Fc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1,BACE_816,1,,7.004365,353.39011,2.9531,3,0,1,26,0,1,4,67.919998,63.168999,96.0905,44.021999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,7,0,0,0,2,5,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.5749,0,2.1118,0,0,22.0623,0,0,0,2.3814001,8.0558004,0,0.80470002,0,9.3650999,0,0,0,0,0,0,6.5826998,0,2.9099,0,0,0,0,0,16.454,8.7940998,0,0,0,16.3934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1915998,0,2.1118,0,0,3.1517999,0,0,0,1.1907001,1.6112,0,0.40239999,0,9.3650999,0,0,0,0,0,0,6.5826998,0,2.9099,0,0,0,0,0,16.454,8.7940998,0,0,0,16.3934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150,394,184,408,49,18.492958,1.8352941,2.0365713,0.23253953,1489,4.5815387,24.12837,26,2.4202776,0.20290202,911.41211,104.20873,122.75436,57,6522,11104,19.27219,12,6712,19106,114.53846,79,924,84,35.550285,6.060771,2.3618536,460,213,8.1923075,1.2071006,14.914797,8.4481783,7.4542632,4.9583888,3.725296,2.3748689,0.57364607,0.29131651,0.1620492,0.078704581,0.042819493,0.022195036,1040.5571,98.696114,2.6481833,1050,0.87394947,8.5,4.4444447,3.5486112,2.4449999,1.5458333,0.71845806,0.56774378,0.31697217,0.2493827,0.049382716,0.29310346,0.096618362,0.072420634,0.052021276,0.034351852,0.020527372,0.021836299,0.013207173,0.01558642,0.00617284,0.61967283,5093,63.962914,104.20873,76.797447,0,0,14,6,24,0,0,27,0,0,0,5,0,0,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1172.2202,1173.3755,1171.516,1466.1511,1542.45,2.0190835,2.0174212,2.0198588,1.6466974,1.5751084,10,5,1,1.5924368,18.689871,12.216782,12.57904,10.333597,8.7932396,6.6040449,18.689871,12.216782,12.57904,10.333597,8.7932396,6.4040604,0.71884114,0.42126831,0.27345738,0.16402535,0.10107172,0.06278491,3.4989407,244.37987,19.265984,6.7733526,5.4898167,5.0190501,0.61497253,0.36129752,0.20041029,0.12072754,63.166668,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,20,22,4,2,0.5,2,42,-20,0.76923078,-2,0.1,405.81561,0,0,0,0,0,0,0,405.81561,50.678848,49.363106,45.990231,9.7519655,16.265728,10.745362,0,0,17.775217,205.24516,9.7519655,30.791382,27.482035,0.44725937,0,25.739992,58.844093,139.94521,75.524834,25.751898,3.556777,7.9801702,0,0,816
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)Cc1ccccc1,BACE_831,0,,6.9586072,599.6637,3.0815001,4,4,14,43,0,2,4,107.51,111.919,158.4247,71.426003,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,7,0,0,11,2,0,0,2,7,0,1,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,2,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.3789997,0,16.6558,0,0,38.286301,2.1391001,0,0,2.5114999,13.4869,0,-3.8556001,0,0,4.6889,0,11.9993,0,0,0,0,0,3.5195999,0,0,0,0,17.7152,35.0891,8.6548004,0,0,0,47.686798,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1894999,0,2.3794,0,0,3.4806001,1.0696,0,0,1.2557,1.9267,0,-3.8556001,0,0,4.6889,0,5.9995999,0,0,0,0,0,3.5195999,0,0,0,0,17.7152,17.5446,8.6548004,0,0,0,15.8956,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,220,653,255,584,67,29.81888,1.8494624,2.0006304,0.18312782,6996,7.7475085,37.993843,27,3.0843294,0.20779692,33552.984,194.48477,247.92096,96.5,29394,51844,54.590588,14,30293,93124,325.39536,221,4489,227,72.218811,6.6702361,5.6840429,1248,593,13.790698,2.1406167,24.285717,14.372281,10.519104,7.3889771,4.9306965,3.2057486,0.56478411,0.3124409,0.164361,0.091221943,0.050313231,0.028369457,6190.6001,362.63763,6.3096161,1080,0.93732268,9.5,5.1111112,2.9375,2.6755555,1.9963889,1.2195919,0.6467545,0.67422527,0.565,0.3341516,0.20652173,0.079861112,0.043843284,0.039346404,0.027347794,0.017177349,0.00995007,0.011052873,0.008560606,0.004987337,0.44366124,38707,103.13834,194.48477,130.59666,0,0,25.25,36,88,0,0,138,0,0,0,42,0,0,162,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,5863.4287,5872.0981,5860.1108,7651.1567,8155.3916,1.6457858,1.6435601,1.6463296,1.2774976,1.2029381,17,9,0.8888889,1.3854287,30.984552,20.599905,18.80481,14.868726,11.554131,8.4950981,30.984552,20.599905,18.80481,14.868726,11.554131,8.1090155,0.72057098,0.44782403,0.29382515,0.18356451,0.11789929,0.075083472,4.9865012,431.86392,35.673584,17.111187,14.85393,14.195753,0.5782392,0.33488035,0.17876333,0.10267194,111.91666,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,46,23,23,4,4,1,1,42,-19,0.53488374,-1.6521739,0.17391305,743.62195,1.7809315,0,0,0,0,0,0,741.841,71.930931,111.01847,111.25114,9.7519655,64.35173,14.433915,0,0,0,360.88379,28.171394,42.655674,7.2262611,54.055416,0,78.945702,43.461304,187.01669,213.37387,38.755531,0,23.859961,0,26.100143,831
+Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1,BACE_832,0,,6.9586072,506.03571,6.9791002,4,2,12,36,0,0,4,82.529999,77.613998,142.9678,67.980003,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,7,0,0,12,0,0,0,0,9,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8600998,0,17.536501,0,0,43.803902,0,0,0,0,18.483299,0,0,0,9.6192999,0,0,0,0,0,0,0,6.5572,0,0,3.8947999,0,0,13.582,0,16.9627,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.2925997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8600998,0,2.5051999,0,0,3.6503,0,0,0,0,2.0537,0,0,0,9.6192999,0,0,0,0,0,0,0,6.5572,0,0,3.8947999,0,0,13.582,0,8.4813995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.2925997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182,437.60495,212,460.11111,55,26.235361,1.9636364,2.0725091,0.19523446,4422,7.0190477,33.123035,22,3.2953711,0.22845015,366.5242,150.33859,197.07286,76.833336,18602,28391.111,50.296295,10,19044,43699.109,245.66667,160,3084,247,28.475126,3.0173333,1.5856314,1112,527,14.638889,2.1388888,20.491404,12.270884,8.5077848,5.9097433,3.9410844,2.3580589,0.56920564,0.31463805,0.16361125,0.085648455,0.045826565,0.023347117,3540.5334,246.15279,4.415225,1080,0.94391412,5.5,3.7777779,2.0347223,1.7877778,1.2752777,0.87668931,0.56685799,0.53768265,0.3925077,0.19692275,0.14102565,0.072649576,0.036994949,0.033106994,0.022772817,0.015939806,0.010122464,0.010542797,0.009128086,0.005322237,0.35228312,22925,83.809372,150.33859,112.53873,0,0,18.666666,10,59,0,0,0,20,0,0,30,0,0,0,33,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3358.9602,3377.4055,3359.2314,4601.7192,4879.3149,1.7958078,1.7876101,1.7956352,1.3365889,1.2630252,20,10,1,1.3579727,25.829851,17.889563,15.289814,12.971767,10.331496,7.6037965,25.329851,17.600887,14.919023,12.613354,10.022504,7.0504813,0.70360702,0.45130479,0.28690428,0.18280223,0.11654074,0.073442519,4.637176,338.18274,29.438839,15.297718,12.915285,12.509641,0.56044972,0.32690483,0.17739555,0.10143868,77.611115,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,39,23,23,4,4,1,1,42,-19,0.6388889,-1.6521739,0.17391305,618.59863,0,0,0,0,0,0,0,618.59863,50.341969,132.45151,37.70182,19.503931,3.6117389,12.047346,13.584602,0,7.0262613,342.32947,35.841511,12.853045,9.4417677,0,0,89.011513,66.465668,106.7885,257.84512,32.163174,0,8.1883268,0,0,832
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,BACE_872,0,,6.8538718,769.85107,4.2817998,8,3,19,54,0,5,4,161.11,141.586,198.31081,91.060997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,4,0,0,15,4,0,0,2,9,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,1,4,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.121599,0,7.9864001,0,0,49.514301,3.6817999,0,0,1.6332,12.8442,0,0,0,0,0,0,11.1298,0,0,0,0,0,2.8898001,0,0,0,0,17.978701,69.732201,35.499001,0,0,0,34.510502,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8243001,0,1.9966,0,0,3.3010001,0.92040002,0,0,0.81660002,1.4270999,0,0,0,0,0,0,5.5648999,0,0,0,0,0,2.8898001,0,0,0,0,17.978701,17.433001,8.8746996,0,0,0,17.255301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,272,836.02368,310,674.76923,83,36.29277,1.7950139,1.9583226,0.16599306,13189,9.2166319,45.678314,31,3.5686817,0.1957628,12374184,263.55988,333.08325,120.16666,54792,95022.156,87.294922,18,56209,168158.69,488.48148,325,8828,444,101.32756,6.8988137,5.5618906,2029,973,18.018518,2.5027435,30.921532,17.601797,13.362045,9.0075617,5.5248451,3.10179,0.57262093,0.30880347,0.16913982,0.094816439,0.048892435,0.026511025,11947.667,561.08862,6.7916069,1296,0.92641038,14,6.2222223,3.5625,3.2,2.3958333,1.4489796,1.2777778,1.1053162,0.88437498,0.71033567,0.24561404,0.078762308,0.042921688,0.039999999,0.028865462,0.01628067,0.013450292,0.011395012,0.008756188,0.007103357,0.48604566,85071,130.78024,263.55988,172.91335,0,0,32.027779,16,200,13,0,64,0,0,0,330,73,0,200,0,0,0,0,0,26,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,10803.186,10961.832,10801.94,15246.239,16116.183,1.7269559,1.703877,1.7270097,1.2375801,1.1720433,24,12,1,1.4232888,39.665276,26.552794,25.188145,19.250116,14.530267,9.513031,39.415276,25.658457,23.777462,18.449253,14.108672,9.2215109,0.72991246,0.45014834,0.30098051,0.19420266,0.1248555,0.078816332,5.7604809,576.50226,47.064854,23.244476,20.278494,20.25922,0.58392859,0.32981288,0.16160153,0.086629294,141.13889,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,54,57,24,24,4,4,1,1,44,-20,0.44444445,-1.6666666,0.16666667,924.7652,0,0,0,0,0,0,0,924.7652,97.352669,145.56862,133.32355,19.503931,10.007607,26.175089,0,0,35.550434,457.28326,56.150898,35.876671,49.108437,33.175568,0,60.059982,58.498222,198.14565,378.51627,31.662231,0,23.571255,0,0,872
+O(C)c1ccc(cc1C#N)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,BACE_881,0,,6.8239088,397.42929,2.5959001,5,0,4,30,0,1,4,104.6,71.585999,112.1153,52.904999,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,1,1,1,0,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,11,0,0,1,2,6,0,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.9967999,0,0,0,0,35.469898,0,0,3.0113001,1.8940001,10.031,0,-0.55250001,0,9.2708998,0,0,0,0,11.1447,0,6.3077002,5.6753998,2.7239001,0,0,0,0,0,16.357599,7.3309999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4984,0,0,0,0,3.2244999,0,0,3.0113001,0.94700003,1.6718,0,-0.55250001,0,9.2708998,0,0,0,0,11.1447,0,6.3077002,5.6753998,2.7239001,0,0,0,0,0,16.357599,7.3309999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,162,442,199,462,56,21.671013,1.9047619,2.0593021,0.21481292,2245,5.1609197,27.443354,24,2.6811938,0.19703846,723.87292,125.69626,149.59175,64.5,9663,16748,26.288889,11,9934,29473,149.66667,97,1580,120,33.109871,6.4453187,2.643925,631,295,9.833333,1.3777778,16.533554,9.2402353,6.8939533,5.2529688,3.5618384,2.1314003,0.55111849,0.28000712,0.14362402,0.075042412,0.039575983,0.020107551,1733.3667,143.49741,3.1980426,1080,0.84002137,6.5,4.8888888,3.2361112,1.9844444,1.5700001,1.1453968,0.75527918,0.37341744,0.21281636,0.10305071,0.1969697,0.10185185,0.057787698,0.036080807,0.028545454,0.02245876,0.01606977,0.009826775,0.008512654,0.007360765,0.47810346,8469,73.656281,125.69626,90.876266,0,0,15.75,62,60,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1738.4346,1739.3081,1738.6144,2020.5182,2089.4209,2.0265799,2.0256481,2.0263968,1.7828932,1.7327815,13,7,0.85714287,1.5831684,21.302753,14.506404,12.809903,11.949563,9.6515656,6.7462921,21.302753,14.506404,12.809903,11.949563,9.6515656,6.546308,0.71009183,0.43958801,0.26687297,0.17070805,0.10723961,0.064814933,3.8516929,289.45734,23.168043,9.8680553,6.75,7.6207848,0.58387083,0.37511376,0.20817283,0.11503653,71.583336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,33,23,23,4,4,1,1,42,-19,0.76666665,-1.6521739,0.17391305,451.13382,0,0,0,0,0,0,0,451.13382,38.311676,71.11351,94.403648,31.595757,38.661777,5.0651884,0,0,0,171.98227,9.7519655,40.23315,9.7068186,18.7297,0,42.899986,41.568829,81.683815,157.78859,37.519062,3.2717392,7.9801702,0,0,881
+S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C,BACE_886,0,,6.821023,645.73712,2.3910999,6,3,16,45,1,3,3,142.52,118.753,167.1579,75.779999,0,0,0,0,0,0,0,1,1,1,0,1,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,1,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,4,0,1,10,2,0,0,2,8,0,0,0,0,1,0,1,0,0,0,1,0,1,0,0,0,0,1,3,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.8472,6,8.6335001,0,3.3836999,33.089001,1.6693,0,0,2.8201001,12.5902,0,0,0,0,4.8436999,0,5.7177,0,0,0,6.2368999,0,2.9560001,0,0,0,0,17.646099,51.064701,15.7932,0,0,0,35.247601,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8980999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7118001,6,2.1584001,0,3.3836999,3.3089001,0.83469999,0,0,1.41,1.5738,0,0,0,0,4.8436999,0,5.7177,0,0,0,6.2368999,0,2.9560001,0,0,0,0,17.646099,17.021601,7.8965998,0,0,0,17.6238,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8980999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,224,679.02368,254,549.76923,68,29.531199,1.7589576,1.9275482,0.18401764,7886,7.9656568,39.376804,25,3.2752173,0.20256241,1736769.4,204.74394,262.67007,99.666664,32161,56183.539,62.033581,15,32205,97771.844,350.48889,235,5197,277,80.191048,6.6713815,5.4109507,1405,686,15.244445,2.0276544,25.964355,14.733095,11.20643,7.3752756,4.6448631,2.7521577,0.57698566,0.3134701,0.17240663,0.095782802,0.049944766,0.028083241,7134.3335,269.46869,5.7999454,216,0.94041032,12,4.8888888,3.375,2.5288889,2.1041667,1.5273468,0.85590279,0.93776768,0.66062498,0.52923167,0.25531915,0.075213678,0.049632352,0.037744612,0.030059524,0.020096669,0.011115621,0.012846133,0.008579546,0.006963575,0.50060725,44158,106.21333,204.74394,144.69724,0,0,26.777779,39,164,23,0,74,0,0,0,141,39,0,134,0,0,0,0,0,24,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6333.9463,6462.9707,6332.0425,8687.6406,9183.6221,2.0925636,2.0550449,2.0929451,1.559126,1.4794058,20,10,1,1.6965313,33.39769,22.192619,21.233131,15.695086,11.838037,7.9058585,33.14769,21.298283,19.822449,14.894221,11.416442,7.6143384,0.7366153,0.45315495,0.30496076,0.19343145,0.12275744,0.077697329,5.0638676,446.08456,39.817539,19.539589,17.048742,17.289297,0.58060849,0.32133162,0.15807714,0.086645916,118.30556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,47,18,18,3,3,1,1,33,-15,0.40000001,-1.6666666,0.16666667,791.47528,1.7809315,0,0,0,0,0,0,789.69434,91.564194,111.54592,119.10977,9.7519655,21.871319,21.1099,0,0,35.550434,380.97174,28.171394,17.938335,54.112717,33.175568,11.863713,26.037289,91.702286,199.25571,253.42969,35.244987,0,15.87979,0,24.663788,886
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C#N)(C)C,BACE_893,0,,6.779892,484.6011,3.6707001,3,3,9,35,0,2,3,89.730003,87.667999,132.3589,58.855,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,7,2,0,1,1,5,0,2,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.9221,0,22.154499,0,0,25.4813,2.3413999,0,4.2902999,1.3209,8.9918003,0,2.7162001,0,0,5.5963998,0,5.7522001,0,12.8918,0,0,0,0,0,0,0,0,17.905199,16.4041,0,0,0,0,34.649799,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3074002,0,3.1649001,0,0,3.6401999,1.1707,0,4.2902999,1.3209,1.7984,0,1.3581001,0,0,5.5963998,0,5.7522001,0,12.8918,0,0,0,0,0,0,0,0,17.905199,16.4041,0,0,0,0,17.3249,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,180,465,208,420,56,23.34499,1.7796611,1.9483827,0.20696798,3846,6.4638658,31.887686,23,2.905041,0.21304137,13936.188,147.32565,188.11209,76.5,15899,26735,35.25061,12,15959,44366,219.77142,155,2267,141,51.044239,5.6970544,2.3574436,864,418,11.942857,1.6653061,20.781855,12.313401,10.33042,7.1656232,5.1132121,3.0394292,0.59376729,0.33279461,0.19491357,0.11024036,0.063915156,0.03661963,3425.3333,165.3318,5.5813079,216,0.99838388,10.5,4.6666665,2.8125,1.7733333,1.8194444,1.0791837,0.78472221,0.58301842,0.37,0.31802875,0.28378379,0.088050313,0.050223213,0.032242425,0.032490078,0.018606614,0.014267677,0.011660368,0.008604651,0.007756799,0.53992915,17991,82.216316,147.32565,103.33021,0,0,19.75,22,37,0,0,58,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3341.7739,3345.387,3339.7939,4014.4819,4211.4521,1.9060464,1.904161,1.9067806,1.5989845,1.5290697,15,8,0.875,1.667468,25.639618,16.54248,15.750385,11.994658,9.5141087,6.2083306,25.639618,16.54248,15.750385,11.994658,9.5141087,6.2083306,0.73256052,0.44709405,0.29717708,0.18453319,0.11892636,0.074799165,4.2705388,325.82721,29.438499,13.100196,11.028715,11.018575,0.58825397,0.33145267,0.16892885,0.092276812,87.666664,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,37,18,18,3,3,1,1,33,-15,0.51428574,-1.6666666,0.16666667,645.05695,23.105251,0,0,0,0,0,0,621.95166,69.486168,45.289738,86.553566,21.32432,26.221207,11.360349,0,0,35.550434,349.27115,18.41943,24.717337,35.550434,18.28244,0,30.189354,64.707001,271.81439,117.24215,23.302103,7.9801702,8.1883268,0,24.663788,893
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C,BACE_926,0,,6.6575775,459.59171,3.8218,2,3,9,33,0,2,3,65.940002,79.667999,125.4002,57.002998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,7,2,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.410999,0,18.8598,0,0,26.600599,2.4424,0,0,1.3504,9.8310003,0,3.8617001,0,0,5.6318002,0,5.7704,0,0,0,0,0,0,0,0,0,0,17.8405,16.3664,0,0,0,0,34.585999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8527999,0,3.1433001,0,0,3.8001001,1.2212,0,0,1.3504,1.9662,0,1.9308,0,0,5.6318002,0,5.7704,0,0,0,0,0,0,0,0,0,0,17.8405,16.3664,0,0,0,0,17.292999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172,421,198,384,50,21.958694,1.7678572,1.9452976,0.21340114,3313,6.274621,30.437143,23,2.8354895,0.21996212,10693.275,135.01701,174.3988,72,13760,22079,31.322313,12,13838,34636,200.78787,143,1907,117,45.840088,5.6530027,2.3367908,776,374,11.333333,1.6161616,20.127535,11.839794,10.490063,6.7804523,4.4496369,3.260586,0.60992527,0.33827984,0.20568749,0.11115496,0.06095393,0.03928417,2966.6667,151.62102,5.5477982,180,1.0148395,10.5,4.2222223,2.6875,1.8061111,1.6630555,0.98848069,0.78220665,0.48020598,0.34439042,0.27823281,0.30000001,0.082788669,0.053750001,0.035413943,0.032608934,0.01865058,0.016295971,0.011433476,0.008830524,0.007949509,0.55977207,15145,76.695305,135.01701,96.612694,0,0,18.5,4,14,0,0,28,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2881.4761,2884.7583,2879.5952,3488.0015,3666.0295,1.8636442,1.861706,1.8644428,1.5521055,1.4816607,14,7,1,1.6308594,24.225405,15.481819,15.420723,10.953,8.6254501,6.2616029,24.225405,15.481819,15.420723,10.953,8.6254501,5.8455496,0.73410314,0.44233769,0.30236712,0.17955738,0.11815686,0.074942946,4.145834,299.68686,27.469584,11.74456,11.441583,9.7763081,0.59526217,0.32213601,0.16717818,0.092905745,79.666664,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,35,17,17,3,3,1,1,31,-14,0.5151515,-1.6470588,0.17647059,627.00519,23.105251,0,0,0,0,0,0,603.8999,75.342529,46.453693,68.80648,21.32432,7.938765,11.360349,0,0,35.550434,360.22858,18.41943,24.717337,35.550434,0,0,56.657166,36.54715,282.77182,108.20742,23.302103,7.9801702,8.1883268,0,24.663788,926
+O(C)c1ccc(cc1CC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3,BACE_958,0,,6.5528421,381.51111,4.1827998,3,0,4,28,0,1,5,67.919998,56.834,108.6124,46.155998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,3,3,0,0,2,3,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12.9271,0,23.664801,0,0,12.5409,8.1929998,0,0,3.4990001,8.1436005,0,2.3394001,0,10.2546,0,0,0,0,0,0,7.7729001,0,3.4861,0,0,0,0,0,18.507999,8.4990997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.309,0,3.3807001,0,0,4.1803002,2.7309999,0,0,1.7495,2.7145,0,1.1697,0,10.2546,0,0,0,0,0,0,7.7729001,0,3.4861,0,0,0,0,0,18.507999,8.4990997,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166,328,212,360,58,20.977865,1.9310344,2.1153271,0.21833299,1685,4.4576721,25.29077,30,2.3782117,0.18046711,398.72296,120.3746,133.57082,59.5,7546,10578,19.285715,13,7923,15318,120.35714,77,1214,104,26.935482,6.8079429,2.1269495,501,225,8.0357141,1.0433674,17.202124,10.730401,9.6226473,8.1248646,7.2147169,4.6136131,0.61436152,0.33532503,0.18867935,0.10416493,0.063847058,0.033431977,1230.4667,142.71431,2.4073377,3840,1.0059751,8.5,4.8888888,4.0416665,2.145,1.5805556,1.2409524,0.6840632,0.29000536,0.12375,0.037037037,0.265625,0.095860571,0.069683909,0.037631579,0.027729046,0.024819048,0.018488195,0.013182062,0.01125,0.012345679,0.56426942,5496,72.779152,120.3746,83.503098,0,0,13.75,6,30,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1460.1846,1460.8478,1460.3296,1689.0333,1743.8591,1.770156,1.7694074,1.7700015,1.5639367,1.5222903,10,5,1,1.5432737,19.681435,13.419801,12.914084,12.10124,10.777987,7.6640987,19.681435,13.419801,12.914084,12.10124,10.777987,7.4641142,0.70290834,0.41936877,0.25321734,0.1551441,0.095380418,0.056121159,3.6131408,289.12155,19.933594,7.0173011,5.0237813,4.9957151,0.60552722,0.39067635,0.2260315,0.12910932,56.833332,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,32,21,25,5,1,0.2,5,49,-24,0.75,-2.2857144,0.047619049,490.27698,0,0,0,0,0,0,0,490.27698,75.256889,12.655202,45.990231,9.7519655,14.999329,5.0651884,0,0,0,326.55817,9.7519655,30.791382,9.7068186,0.44725937,0,27.465719,40.512001,269.76917,70.223984,20.071724,3.556777,7.9801702,0,0,958
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C(=O)N(C1)C)C,BACE_965,0,,6.5301781,371.8208,1.3197,4,1,3,26,0,1,3,100.68,65.029999,97.434502,44.569,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,7,0,0,0,3,4,0,1,0,1,0,0,1,0,0,0,1,1,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.1793003,0,2.0499001,0,0,21.709801,0,0,0,2.3443,6.2887998,0,0.57190001,0,9.0469999,0,0,4.5558,0,0,0,6.4552002,5.2231002,3.3025999,0,0,0,0,0,29.5721,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8877001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.0896001,0,2.0499001,0,0,3.1013999,0,0,0,0.78140002,1.5721999,0,0.57190001,0,9.0469999,0,0,4.5558,0,0,0,6.4552002,5.2231002,3.3025999,0,0,0,0,0,14.7861,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8877001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,369.60495,162,376.11111,43,17.799812,1.8034682,1.9829947,0.23702398,1757,5.4061537,25.029171,20,2.8881545,0.24543163,976.64935,96.593079,127.07724,56.833332,7474,12615,21.869822,10,7586,21219,135.15384,99,940,104,32.524944,5.3227568,2.0111806,592,281,10.807693,1.6065089,14.362011,7.9262524,6.3286986,4.1804466,2.8712561,1.4487925,0.55238503,0.28308046,0.15435851,0.08039321,0.044863377,0.022289116,1394.1666,89.741623,4.4875822,216,0.84924132,7.5,4.2222223,2.3125,1.8977778,0.91666669,0.5502041,0.47569445,0.2829428,0.19562499,0.18977655,0.26785713,0.10298103,0.053779069,0.051291291,0.027777778,0.018340135,0.017618313,0.012301861,0.009315476,0.011163326,0.56126207,7241,58.881031,96.593079,80.210617,0,0,14.166667,56,56,0,0,0,45,0,0,10,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1357.4307,1370.0068,1357.3341,1763.2909,1864.9796,1.9942358,1.9810596,1.9942273,1.554038,1.470875,14,7,1,1.5515181,19.396976,12.570188,12.246704,9.9991655,7.6982212,4.9960294,18.896976,12.281513,11.838456,9.7104912,7.5315547,4.7819529,0.72680682,0.43862545,0.28874281,0.1867402,0.11768054,0.073568508,3.6580725,217.09184,21.171637,8.8589554,7.4288449,7.2137918,0.60050368,0.34994534,0.1717286,0.094552547,65.027779,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,18,18,3,3,1,1,33,-15,0.69230771,-1.6666666,0.16666667,417.44553,0,0,0,0,0,0,0,417.44553,49.164135,45.943596,108.6225,10.921895,12.353073,6.6013331,4.6994457,0,0,179.13956,0,58.436535,16.668028,0,0,44.06707,59.589703,109.72717,71.715675,34.807034,7.0513902,0,15.382927,0,965
+O(CC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3,BACE_978,0,,6.4814858,367.48459,3.5892,3,0,4,27,0,1,5,67.919998,55.167,103.7182,44.320999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,7,0,0,4,3,0,0,2,2,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.5234003,0,22.947901,0,0,15.8292,8.0977001,0,0,3.3613999,4.9179001,0,2.2333,0,10.0996,0,0,0,0,0,0,7.5908999,0,3.4066,0,0,0,0,0,18.1329,8.4832001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2617002,0,3.2783,0,0,3.9572999,2.6991999,0,0,1.6806999,2.4589,0,1.1167001,0,10.0996,0,0,0,0,0,0,7.5908999,0,3.4066,0,0,0,0,0,18.1329,8.4832001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160,320,203,351,54,20.572401,1.9756098,2.1424301,0.22047406,1584,4.5128207,24.760244,29,2.5078123,0.19223909,158.00633,112.96043,128.00682,57.5,7141,10090,20,12,7544,14797,117.33334,75,1143,123,26.035965,6.6644864,2.1184642,536,238,8.8148146,1.2702332,16.279474,10.340608,9.1998577,7.6288819,6.8938193,4.3583503,0.60294348,0.33356801,0.1877522,0.103093,0.063831657,0.033269849,1143.1,137.16727,2.4883423,3840,1.0007041,8,4.4444447,3.7291667,1.8338889,1.3236111,1.1029478,0.51303858,0.21643518,0.14156635,0.061830424,0.25806451,0.090702951,0.069058642,0.034601677,0.024973795,0.026260663,0.019001428,0.012731481,0.010111882,0.007728803,0.54550701,5345,69.105194,112.96043,80.603859,0,0,13.25,6,30,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1361.5358,1362.2422,1361.7085,1636.8607,1700.6593,1.7194895,1.7186664,1.7192999,1.4708859,1.4239123,11,6,0.83333331,1.4918228,18.81119,12.971112,12.573777,11.456309,10.320451,7.2729201,18.81119,12.971112,12.573777,11.456309,10.320451,7.0729361,0.69671077,0.41842297,0.25660768,0.15481499,0.095559724,0.05613441,3.6201518,271.73526,18.992716,6.7680135,5.1358023,4.76085,0.60291004,0.3766132,0.22119483,0.12897831,55.166668,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,31,21,25,5,1,0.2,5,49,-24,0.77777779,-2.2857144,0.047619049,464.07986,0,0,0,0,0,0,0,464.07986,65.236206,21.235199,45.990231,9.7519655,12.353073,5.0651884,0,0,0,304.448,9.7519655,30.791382,9.7068186,0.44725937,0,17.159994,52.587143,235.16064,76.865974,20.071724,3.556777,7.9801702,0,0,978
+S(C)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1,BACE_984,0,,6.4634414,381.49121,3.2894001,3,0,2,27,0,1,4,93.220001,59.001999,108.7806,48.948002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,1,0,0,7,0,0,0,2,5,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16.8981,0,2.2200999,0,0,25.563999,0,0,0,2.5892,11.0482,0,1.0108,0,9.5009003,0,0,0,0,0,0,6.7431998,0,3.0132999,0,0,0,0,0,16.702801,8.9720001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.9456999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2245002,0,2.2200999,0,0,3.652,0,0,0,1.2946,2.2096,0,0.5054,0,9.5009003,0,0,0,0,0,0,6.7431998,0,3.0132999,0,0,0,0,0,16.702801,8.9720001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.9456999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,154,346.44446,189,383.33334,51,19.186106,1.8409091,2.0352049,0.22830035,1678,4.7806268,25.004404,26,2.509362,0.2045338,1126.1749,109.35252,129.66862,57.5,7294,10883.667,20.773663,12,7483,16207,124.2963,86,1034,103,25.896866,6.1637602,2.2747586,519,241,8.9259262,1.2784636,15.945081,8.8715687,7.6758718,5.2035093,3.8598862,2.4830737,0.59055853,0.29571897,0.16331641,0.080053993,0.043369506,0.022573397,1187.6952,108.69191,2.8661904,1050,0.88715684,8.5,4.4444447,3.5486112,2.4849999,1.6083333,0.71845806,0.58336878,0.33738032,0.27938271,0.14784409,0.28333333,0.09456265,0.069580607,0.050714284,0.034219857,0.019417785,0.020834599,0.012976166,0.013969135,0.012320342,0.59960842,5993,66.407356,109.35252,84.736229,0,0,13.694445,6,24,27,0,0,0,0,0,5,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1288.869,1331.6375,1289.0042,1593.5031,1631.1716,2.0330529,1.9840151,2.0328393,1.6739789,1.634999,11,6,0.83333331,1.5720644,19.75053,13.312464,13.240941,11.231431,9.3801727,7.1676373,19.396976,12.754786,12.748141,10.75736,9.0155697,6.6370716,0.71840656,0.42515954,0.27123705,0.16549785,0.10129854,0.063210204,3.5851152,255.61693,20.759876,7.6372852,5.9974079,5.872189,0.60824513,0.36512998,0.20103738,0.12044136,59,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,30,20,22,4,2,0.5,2,42,-20,0.74074072,-2,0.1,442.30106,0,0,0,0,0,0,0,442.30106,59.519691,49.363106,45.990231,9.7519655,16.265728,6.2277679,0,0,0,255.18257,9.7519655,30.791382,9.7068186,0.44725937,17.065081,25.739992,67.684937,173.98012,75.524834,20.071724,3.556777,7.9801702,0,0,984
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)/C(=C/C)/C,BACE_1000,0,,6.4202166,471.60239,4.2779999,2,3,9,34,0,2,3,65.940002,81.584999,130.9771,58.355,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,1,7,2,0,0,2,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.1894,0,22.598499,0,4.4317002,26.066099,2.441,0,0,4.5049,9.4299002,0,1.9432,0,0,5.6690998,0,5.7855,0,0,0,0,0,0,0,0,0,0,17.924,16.416901,0,0,0,0,34.668999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3965001,0,3.2284,0,4.4317002,3.7237,1.2205,0,0,2.2523999,1.886,0,1.9432,0,0,5.6690998,0,5.7855,0,0,0,0,0,0,0,0,0,0,17.924,16.416901,0,0,0,0,17.334499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172,433,198,395,53,23.057306,1.8133334,1.9702414,0.20825513,3581,6.383244,31.193026,21,2.9039679,0.21657938,5516.8188,140.44157,181.28018,74,14846,24052,33.764706,11,14938,38276,210.64706,149,2096,144,45.292164,5.6861091,2.3378797,837,404,11.882353,1.6608996,20.411991,12.205819,9.5653038,7.0527816,5.0718551,2.9783092,0.6003527,0.33905053,0.19130607,0.11375454,0.065023787,0.037228864,3187.1667,158.2338,5.4870076,216,1.0171516,9,4,2.5625,1.7155555,1.5902778,0.95673466,0.70659721,0.51322752,0.32999998,0.28497091,0.25,0.079999998,0.048349056,0.032368973,0.02944959,0.017395176,0.013588408,0.01069224,0.00804878,0.007306946,0.48989221,16553,78.864479,140.44157,101.03687,0,0,19,4,14,0,0,28,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,3099.9346,3103.3674,3098.002,3736.2534,3922.8408,1.8876569,1.8857431,1.8884261,1.5781448,1.5079132,15,8,0.875,1.6465973,24.716969,16.219183,14.856939,11.467505,9.4036169,6.0947824,24.716969,16.219183,14.856939,11.467505,9.4036169,6.0947824,0.72696966,0.45053285,0.29713878,0.18495975,0.12055919,0.076184779,4.2514806,310.1839,28.453619,13.432899,11.225083,11.241606,0.57862979,0.32781783,0.17468359,0.095945552,81.583336,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,36,18,18,3,3,1,1,33,-15,0.52941179,-1.6666666,0.16666667,639.17529,23.105251,0,0,0,0,0,0,616.07001,68.916092,62.879387,68.80648,23.979162,7.6500583,11.360349,0,0,35.550434,360.03329,18.41943,24.717337,35.550434,0,0,42.864883,62.704823,282.57654,108.20742,23.302103,7.9801702,8.1883268,0,24.663788,1000
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N(C)C)ccc1,BACE_1010,0,,6.3872161,460.57971,3.0397999,2,3,9,33,0,2,3,69.18,79.917999,125.7639,56.519001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,7,0,0,7,2,0,0,1,5,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.1764,0,22.539499,0,0,25.8972,2.4317999,0,0,1.3461,9.3378,0,1.9376,0,0,5.6483002,0,5.7690001,0,0,0,0,0,4.4660001,0,0,0,0,17.861,16.367201,0,0,0,0,34.577702,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3920999,0,3.2198999,0,0,3.6996,1.2158999,0,0,1.3461,1.8676,0,1.9376,0,0,5.6483002,0,5.7690001,0,0,0,0,0,4.4660001,0,0,0,0,17.861,16.367201,0,0,0,0,17.288799,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,168,433,193,390,51,22.364161,1.8082192,1.9693466,0.2114578,3288,6.2272725,30.411095,21,2.8281691,0.2174899,4983.9106,134.81674,174.13583,72.5,13678,22416,31.250689,11,13789,36186,199.27272,141,1923,119,44.575512,5.6609707,2.3383706,773,372,11.272727,1.553719,19.781855,11.707829,9.4575672,6.6644082,4.9247904,2.9024842,0.59945011,0.33450937,0.19301157,0.11107346,0.064799868,0.037211336,2921,149.28708,5.3666339,216,1.0035281,9,3.7777779,2.5625,1.7155555,1.5625,0.9167347,0.70659721,0.50088185,0.294375,0.28497091,0.25714287,0.077097505,0.050245099,0.033638343,0.030048078,0.01729688,0.014420351,0.011130707,0.007548077,0.007701917,0.49856791,14831,76.354012,134.81674,98.552864,0,0,18.75,18,33,0,0,54,0,0,0,5,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2847.8096,2851.491,2845.9878,3543.9609,3746.7629,1.8806906,1.878508,1.8814738,1.5321531,1.4556527,14,7,1,1.6423107,24.009861,15.681178,14.715425,10.961625,9.1589565,5.9633365,24.009861,15.681178,14.715425,10.961625,9.1589565,5.9633365,0.72757155,0.44803366,0.30031478,0.18269375,0.12051259,0.07645303,4.1757679,298.1474,27.469584,12.725267,10.996275,10.592661,0.58303273,0.32300001,0.17303544,0.096983552,79.916664,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,35,18,18,3,3,1,1,33,-15,0.54545456,-1.6666666,0.16666667,624.50684,23.105251,0,0,0,0,0,0,601.40161,73.510185,54.002094,68.80648,21.32432,5.997468,16.044712,0,0,35.550434,349.27115,18.41943,25.422295,35.550434,0,0,21.609356,74.664757,276.49875,108.20742,23.302103,7.9801702,8.1883268,0,24.663788,1010
+Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C,BACE_1024,0,,6.3279023,431.91739,4.1234999,4,1,5,31,0,1,4,93.93,71.529999,120.2679,55.786999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,1,1,1,0,1,0,0,0,0,1,1,1,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,1,0,1,2,6,0,1,0,0,0,0,1,1,1,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.2379999,0,4.8143001,0,0,31.1831,1.0818,0,2.5859001,2.4876001,11.5269,0,1.1554,0,0,0,0,5.9671001,4.5026002,10.4152,0,7.5051999,6.1008,0,0,0,0,0,0,14.6279,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.619,0,2.4071,0,0,3.4647999,1.0818,0,2.5859001,1.2438,1.9211,0,1.1554,0,0,0,0,5.9671001,4.5026002,10.4152,0,7.5051999,6.1008,0,0,0,0,0,0,14.6279,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166,403.60495,194,425.11111,50,22.364161,1.9076923,2.0573618,0.2114578,2592,5.5741935,28.508467,24,2.589673,0.20486623,677.55444,127.46982,158.09792,65.833336,11174,17901.334,26.863684,11,11596,29090.445,167.2258,111,1743,128,30.48772,5.2683792,2.1199477,673,314,10.129032,1.2382934,17.315569,10.029384,8.2607784,5.2230191,3.8143501,2.2351556,0.55856675,0.29498187,0.16858731,0.084242247,0.045956027,0.025114108,2059.5525,165.24704,3.4866917,1260,0.88494563,8,3.5555556,2.375,2.2133334,1.3194444,0.85224485,0.75347221,0.59536409,0.40187499,0.21028467,0.23529412,0.072562359,0.047499999,0.047092199,0.028073287,0.016080093,0.014216457,0.011673805,0.009801829,0.008761861,0.48229414,10371,73.912079,127.46982,94.81266,0,0,15.666667,44,22,0,0,0,43,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2032.1239,2047.4447,2032.0347,2557.6399,2691.6711,1.8739679,1.8634266,1.8739188,1.4802148,1.4038873,13,7,0.85714287,1.4825917,22.509861,15.131144,14.537212,11.345544,9.7806845,6.5140305,22.009861,14.842468,14.128964,11.083356,9.5459757,6.2887425,0.70999551,0.4365432,0.2883462,0.17876381,0.11501176,0.070660025,4.0546498,290.15628,24.576357,10.80387,9.6870537,8.5651531,0.58851767,0.33245566,0.17987737,0.10356962,71.527779,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,22,23,4,3,0.75,1.3333334,43,-20,0.7096774,-1.8181819,0.13636364,485.62943,7.3300505,0,0,0,0,0,0,478.29938,29.260067,77.071732,88.48584,18.251945,37.10667,1.9169697,0,0,0,233.53619,5.773128,34.424156,9.4417677,18.28244,0,78.387062,51.392601,113.84894,113.80737,43.331993,10.035862,0,6.9041042,0,1024
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/C1CC1,BACE_1038,0,,6.2676063,415.40829,5.3832998,3,0,6,30,1,1,4,67.919998,80.584999,103.3275,47.027,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,8,2,0,0,3,4,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5573001,0,2.8928001,0,3.4322,24.275801,-0.3725,0,0,2.5662,5.7283001,0,-0.6469,0,9.2054005,0,0,0,0,0,0,6.2122998,0,2.6531,0,0,0,0,0,16.259199,5.9436998,0,0,0,47.982498,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5573001,0,2.8928001,0,3.4322,3.0344999,-0.18629999,0,0,0.85540003,1.4321001,0,-0.6469,0,9.2054005,0,0,0,0,0,0,6.2122998,0,2.6531,0,0,0,0,0,16.259199,5.9436998,0,0,0,15.9942,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,514,199,466,52,21.383331,1.8652849,2.039649,0.21625309,2382,5.475862,27.831789,25,2.8178561,0.21168157,1577.0435,122.65524,151.24837,68,10271,19140,30.493334,12,10605,36204,158.8,103,1674,132,52.219303,6.6626725,4.2957106,671,313,10.433333,1.72,16.187235,9.4809237,7.380302,5.4170418,3.7172458,2.3307457,0.53957444,0.28730074,0.1506184,0.080851376,0.043223791,0.022628598,1904.2,157.63991,3.5267444,540,0.86190218,8,4.7222223,3.2638888,2.1222222,1.4036111,0.98861676,0.7092191,0.3849915,0.37033179,0.11305785,0.24242425,0.10265701,0.062767096,0.039300412,0.026483228,0.021969261,0.018185105,0.010694209,0.011572869,0.005383707,0.53605342,9670,71.870132,122.65524,91.127937,0,0,17.5,6,30,0,0,75,0,0,0,7,0,0,39,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,0,0,0,1866.4822,1869.0735,1863.714,2387.5955,2533.5068,1.9013383,1.8992565,1.9033102,1.5507621,1.4781226,14,7,1,1.4979044,21.465891,14.307405,13.568742,11.384845,9.2186003,6.6563778,21.465891,14.307405,13.568742,10.80993,9.2186003,6.3730602,0.71552968,0.43355772,0.27691311,0.16890515,0.10719303,0.065701656,3.9587584,282.27505,22.997616,10.626605,7.7319026,8.1462193,0.59728354,0.35648942,0.19490202,0.11026336,82.083336,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,33,20,20,4,4,1,1,36,-16,0.66666669,-1.6,0.2,453.72604,4.4493618,0,0,0,0,0,0,449.2767,28.375362,77.099571,56.947674,14.201327,53.393822,5.0651884,0,0,17.775217,200.8679,0,40.543346,27.482035,36.484203,0,42.899986,38.239189,121.97427,91.162437,36.71793,3.2717392,7.9801702,0,6.9707508,1038
+S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C,BACE_1039,0,,6.2596374,531.71051,-1.0182,3,3,9,37,0,6,5,119.38,81.417,139.6317,60.261002,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,2,5,5,0,0,3,1,0,0,0,0,1,0,1,0,0,1,0,0,2,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.3744001,0,23.537901,0,8.7004995,19.8258,9.1681004,0,0,7.0921001,2.9456,0,0,0,0,5.3923001,0,6.3565001,0,0,3,0,0,8.8493996,0,0,0,0,17.8613,55.113899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.4424,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6872001,0,2.9421999,0,4.3502002,3.9651999,1.8336,0,0,2.3640001,2.9456,0,0,0,0,5.3923001,0,6.3565001,0,0,3,0,0,4.4246998,0,0,0,0,17.8613,18.3713,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.4424,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,202,434.02368,242,369.92307,67,27.046291,1.9220779,2.077117,0.19228533,4219,6.3348351,33.106983,30,2.658004,0.19629225,2726.3242,165.63454,200.20323,79.166664,18475,26291.539,36.485027,14,19667,39654.078,228.05405,159,2555,157,50.385967,6.7086248,5.2096424,880,403,10.891891,1.5398101,22.143007,14.202452,11.661712,9.2110882,6.712616,4.7376418,0.59845966,0.34640127,0.19436185,0.1151386,0.064544387,0.036725909,3436.5583,306.41821,4.6240277,4158,1.0392038,8.5,5.1666665,2.7847223,3.02,2.0416667,1.2189569,0.6953302,0.56161028,0.46126541,0.33169675,0.20731707,0.090643272,0.041563019,0.046461537,0.030472636,0.019046202,0.012198776,0.010800198,0.008703121,0.006633935,0.46720585,19200,92.005226,165.63454,119.55685,0,0,19.527779,58,115,25,0,0,0,0,0,41,17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3533.9106,3628.437,3534.488,4657.897,4843.082,1.5539558,1.5150834,1.5537057,1.187345,1.1412623,13,7,0.85714287,1.3069123,26.406126,18.584303,18.016008,15.327253,11.908308,9.4857435,26.156126,17.763189,16.669046,13.634633,11.136431,8.5989037,0.70692229,0.43324849,0.27781746,0.17707315,0.10708106,0.067178935,4.5214095,380.26358,29.008202,13.912779,9.5350618,10.907695,0.59430504,0.35366079,0.18234563,0.10936283,82.472221,1,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,37,41,23,28,5,0,0,0,56,-28,0.62162161,-2.4347825,0,674.18646,2.7307458,0,0,0,0,0,0,671.45575,74.057571,82.216179,114.6451,7.5204563,2.646255,0,0,0,0,393.10092,14.919882,25.422295,0,33.433266,0,70.671593,13.27195,214.55934,212.08081,36.721699,0.23015898,15.87979,0,36.995682,1039
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C,BACE_1049,0,,6.2365718,459.54861,3.0197001,3,3,9,33,0,3,4,75.169998,79.167999,118.0358,55.030998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,7,2,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.6387997,0,17.0835,0,0,25.498199,2.3232,0,0,1.2926,9.1641998,0,3.3429999,0,0,5.3849001,0,5.6416001,0,0,0,0,0,0,0,0,0,0,17.356199,16.075399,9.4822998,0,0,0,34.115601,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.3193998,0,2.8473001,0,0,3.6426001,1.1616,0,0,1.2926,1.8328,0,1.6715,0,0,5.3849001,0,5.6416001,0,0,0,0,0,0,0,0,0,0,17.356199,16.075399,9.4822998,0,0,0,17.0578,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,178,459,210,420,50,23.34499,1.8679246,2.0287583,0.20696798,3448,6.530303,30.71422,26,2.9129186,0.23102179,2474.4805,133.91487,175.72992,73,14836,24399,33.122131,12,15464,41164,208.9697,151,1913,120,48.817616,5.6090617,2.3431661,855,399,12.090909,1.7906336,19.242889,11.686147,9.7158251,6.9959931,4.7143154,3.209054,0.58311784,0.32461518,0.18331745,0.1059999,0.059674881,0.034505956,3058,231.11484,6.0311546,540,0.97384554,10,4.3333335,2.8541667,1.5561111,1.4719445,0.85809523,0.59980869,0.4520424,0.2915509,0.2555882,0.27777779,0.086666666,0.057083335,0.03175737,0.030039683,0.017512148,0.013632015,0.01130106,0.008834876,0.00730252,0.53460491,16603,76.7034,133.91487,98.708885,0,0,18.5,4,30,0,0,28,0,0,0,26,0,0,58,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2971.3096,2974.7271,2969.4937,3686.1145,3885.8691,1.5195582,1.5179769,1.5201554,1.2414203,1.1823593,15,8,0.875,1.3172753,23.639618,15.688927,15.208728,11.659968,9.1168756,6.6465654,23.639618,15.688927,15.208728,11.181415,9.1168756,6.1263456,0.71635205,0.4358035,0.28695711,0.17748277,0.11540349,0.071236573,4.3242617,303.70215,25.959827,12.220171,11.441583,9.6131363,0.59526217,0.33680642,0.17785297,0.098276056,80.666664,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,36,20,20,4,4,1,1,36,-16,0.60606062,-1.6,0.2,581.7934,6.2302933,0,0,0,0,0,0,575.56305,61.283321,66.001602,78.810722,4.4493618,7.938765,11.360349,0,0,35.550434,316.3988,28.423664,24.717337,35.550434,0,0,25.739992,54.401276,223.86446,124.96181,23.302103,7.9801702,8.1883268,0,24.663788,1049
+O=C(NCC=C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,BACE_1050,0,,6.2291479,408.495,4.9268999,2,2,7,31,0,0,4,72.940002,67.835999,123.1101,59.548,0,0,0,0,0,0,0,0,1,1,0,1,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,1,14,0,0,0,1,7,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,4.0967999,0,3.4660001,49.983601,0,0,0,0.98360002,14.9808,0,0,0,9.1624002,0,0,4.9294,0,0,0,0,6.3105998,0,0,3.8703001,0,0,0,15.3321,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,2.0483999,0,3.4660001,3.5703001,0,0,0,0.98360002,2.1401,0,0,0,9.1624002,0,0,4.9294,0,0,0,0,6.3105998,0,0,3.8703001,0,0,0,15.3321,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160,386,187,419,47,23.057306,2,2.1038818,0.20825513,2825,6.0752687,29.045086,21,2.9708433,0.22843832,117.74973,123.54529,160.57785,65,12128,19425,34.815815,9,12569,31913,182.25807,122,1868,171,20.385954,5.1963201,1.7816963,791,368,11.870968,1.8917794,17.1616,10.113809,7.1858249,5.0484443,3.4093757,2.01316,0.55360001,0.29746497,0.15621358,0.082761385,0.044860207,0.023139769,2228.6001,178.81049,3.8668535,1080,0.8923949,5,3.3333333,1.9097222,1.3705555,1.0563889,0.61546487,0.38715279,0.37718883,0.28094137,0.16039383,0.14705883,0.072463766,0.040632389,0.029794686,0.022476358,0.013094996,0.008237293,0.009429721,0.009364712,0.006683076,0.35255274,12696,71.751511,123.54529,93.179047,0,0,15.5,39,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2145.1072,2147.1479,2145.4185,2615.9402,2744.7178,1.8169631,1.8152616,1.8167049,1.4975855,1.4292091,15,8,0.875,1.3771646,21.631182,15.152199,13.134882,11.078798,8.8908119,6.143322,21.631182,15.152199,13.134882,11.078798,8.8908119,5.8405728,0.69778001,0.4456529,0.28554091,0.18161964,0.11698437,0.071226493,4.2243605,280.23755,24.134949,11.92344,10.647352,9.2829552,0.56739634,0.32975158,0.18032424,0.10252461,67.833336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,23,23,4,4,1,1,42,-19,0.74193549,-1.6521739,0.17391305,494.33875,0,0,0,0,0,0,0,494.33875,33.942703,141.8503,65.179153,0,5.9692869,0,13.584602,0,7.0262613,226.78642,-0.30091545,37.570381,9.4417677,0,0,77.517273,70.203674,60.569527,194.51172,37.133846,0,7.6914635,0,0,1050
+Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1,BACE_1082,0,,6.1029229,341.83459,3.8359001,3,0,1,24,0,1,4,60.5,50.612999,94.565697,43.393002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,6,0,0,0,1,5,0,2,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10.0279,0,7.9049001,0,0,20.8295,0,0,0,1.432,11.3955,0,2.7557001,0,9.1987,0,0,0,0,0,0,6.8790998,5.6276002,0,0,0,0,0,0,0,7.9605999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.4292002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0139999,0,2.635,0,0,3.4716001,0,0,0,1.432,2.2790999,0,1.3779,0,9.1987,0,0,0,0,0,0,6.8790998,5.6276002,0,0,0,0,0,0,0,7.9605999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.4292002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,291.60495,166,322.11111,41,17.682028,1.92,2.0891373,0.2378121,1233,4.4673915,22.667641,24,2.4397981,0.21561776,126.98425,91.559525,110.70825,50.833332,5486,8131.1113,17.5625,10,5714,12250.111,102.75,72,738,72,19.708242,2.0553291,1.6357338,424,194,8.083333,1.1805556,13.843412,8.0945692,7.5518279,4.8724747,3.9463334,2.5042169,0.57680887,0.29979888,0.17980543,0.088590451,0.051251084,0.026927063,847.19525,86.672348,2.6383879,1050,0.8993966,8,3.3333333,2.6319444,2.04,1.2261111,0.50530612,0.44621599,0.24011873,0.19031635,0.037037037,0.2962963,0.079365082,0.06419377,0.049756099,0.033138137,0.018046647,0.020282544,0.012005936,0.015859697,0.00617284,0.5889442,4158,57.450359,91.559525,73.464493,0,0,11.666667,18,12,0,0,0,21,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,981.65338,992.05786,981.39307,1097.0198,1118.8873,1.9212378,1.9068524,1.9215758,1.7456871,1.7155358,10,5,1,1.5297711,17.449383,11.657216,12.135268,9.2617512,8.2380466,6.2837143,16.949383,11.368541,11.72702,8.9995623,7.9846096,5.7431755,0.70622426,0.42105705,0.27921477,0.16362841,0.10369623,0.065263353,3.4441259,214.92357,17.849091,6.5620008,6.2955589,4.8802395,0.60757273,0.34010839,0.19659682,0.11931282,50.611111,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,27,20,22,4,2,0.5,2,42,-20,0.83333331,-2,0.1,385.10223,0,0,0,0,0,0,0,385.10223,48.915455,21.520237,51.037804,31.595757,18.911983,1.9169697,0,0,0,211.20404,9.7519655,22.294813,9.7068186,0,0,64.67852,25.759155,133.37454,95.242065,14.535334,0,9.7590303,0,0,1082
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]nc3CC)cc2)C)CN1C)c1cc(F)ccc1,BACE_1134,0,,5.9586072,472.5986,1.1892,2,1,4,33,0,4,5,82.120003,75.668999,126.3923,57.402,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,0,0,0,0,0,1,0,1,0,1,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,7,1,0,0,0,4,2,1,0,0,0,0,0,1,0,1,0,1,2,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.9648,0,17.487,0,0,25.0574,2.3833001,0,0,0,8.2495003,4.9703002,1.1975,0,0,0,0,0,5.0146999,0,4,0,6.4284,7.0939999,0,0,0,0,0,34.905399,0,0,0,0,17.651199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9007001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6549001,0,2.9145,0,0,3.5796001,2.3833001,0,0,0,2.0624001,2.4851,1.1975,0,0,0,0,0,5.0146999,0,4,0,6.4284,3.5469999,0,0,0,0,0,17.4527,0,0,0,0,17.651199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9007001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,188,439.02368,231,380.38461,61,24.15592,1.9038461,2.0792298,0.2034643,3200,6.060606,30.305422,31,2.9116504,0.21611667,2002.98,142.09735,173.17339,70.666664,14153,21865.846,32.607899,14,15109,35850.309,193.93939,141,1747,143,43.019043,6.3413582,5.5340533,859,390,11.818182,1.7961433,19.604652,12.072311,10.266077,8.1053181,6.0957518,4.2674274,0.59408033,0.32627869,0.18010662,0.10131647,0.058054779,0.032826364,2324.1333,230.96207,4.2864504,5220,0.97883612,9.5,5.3333335,4.4652777,2.78,1.5316666,1.1869841,0.59116358,0.4396967,0.26844135,0.20589939,0.25675675,0.093567252,0.073201276,0.047931034,0.027848484,0.023739683,0.015977394,0.012932256,0.008948045,0.007099979,0.56090218,14621,82.504517,142.09735,106.71532,0,0,17.277779,66,68,29,0,46,0,0,0,2,2,0,12,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2565.7856,2640.6536,2565.0618,3403.0254,3537.5449,1.5520018,1.5080278,1.5522352,1.1742069,1.1292986,15,8,0.875,1.2577246,23.630104,16.519825,16.675581,14.627483,12.075235,9.4531584,23.380104,15.731149,15.362995,13.269666,10.937652,7.8436732,0.70848799,0.42516619,0.26952624,0.16587083,0.10416812,0.065363944,4.194572,331.99844,25.105898,9.7195807,7.9634347,7.3945088,0.60485482,0.36851996,0.20435306,0.11836693,75.222221,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,37,25,27,5,3,0.60000002,1.6666666,51,-24,0.75757575,-1.92,0.12,552.37854,-3.4995475,0,0,0,0,0,0,555.87811,61.214741,57.181698,75.554596,0,4.602582,10.364537,9.2863779,0,17.775217,316.3988,-3.4995475,7.8613849,17.775217,44.963291,-0.61986178,27.465719,57.370037,223.24129,141.22371,11.856507,10.035862,2.3730702,0,12.331894,1134
+n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1,BACE_1147,0,,5.8860569,326.39441,2.9252999,3,0,3,25,0,1,4,63.630001,52.251999,98.922302,48.077999,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,13,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.934,0,0,0,0,44.901199,0,0,0,3.5123999,8.6989002,0,0.041900001,0,9.3204002,0,0,0,0,0,0,13.1635,5.7160001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.934,0,0,0,0,3.4539001,0,0,0,1.7562,2.1747,0,0.041900001,0,9.3204002,0,0,0,0,0,0,6.5818,5.7160001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136,314,164,358,42,19.068323,2.0408163,2.1441278,0.22900435,1390,4.6333332,23.599941,21,2.4586885,0.21296844,29.051678,95.721466,117.28306,52,6185,9734,18.639999,8,6503,15783,111.2,75,905,85,14.543371,2.0869055,2.0757484,473,216,8.6400003,1.2032,13.924544,8.1755676,6.0550013,4.4187574,3.0247419,1.8003941,0.5569818,0.29198456,0.15137504,0.07890638,0.042010304,0.021181107,1055,103.85003,3.0571003,1080,0.87595367,5,3.5555556,2.0138888,1.22,1.0561111,0.59360546,0.37677154,0.13657407,0.075941361,0.041016225,0.17857143,0.088888891,0.047949735,0.029756097,0.024560723,0.01648904,0.013456127,0.006503528,0.005424383,0.006836038,0.41159996,4777,59.032974,95.721466,74.680321,0,0,12,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1068.1904,1068.7318,1068.271,1189.632,1223.2,1.9635832,1.962613,1.9634387,1.7720802,1.726795,11,6,0.83333331,1.5168325,17.277811,12.188307,10.952612,9.6379757,7.8122663,5.5406384,17.277811,12.188307,10.952612,9.6379757,7.8122663,5.2848954,0.6911124,0.43529668,0.2738153,0.17210671,0.1085037,0.066061199,3.6074767,221.81816,18.367348,7.9349999,6.5850339,5.8297958,0.58085716,0.35315925,0.20115498,0.1201527,52.25,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,23,23,4,4,1,1,42,-19,0.92000002,-1.6521739,0.17391305,378.26541,0,0,0,0,0,0,0,378.26541,22.873732,99.393257,58.089195,18.03437,28.618801,0,0,0,0,151.25604,0,22.294813,19.413637,0,0,77.219978,29.137009,61.964954,144.92131,27.123116,0,-3.8094199,0,0,1147
+FC(F)(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1,BACE_1167,0,,5.8477116,349.30719,4.4854999,3,0,4,25,1,1,3,67.919998,74.334999,84.5093,39.109001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,9,0,0,0,2,3,0,2,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4658999,0,0,0,0,26.1917,0,0,0,1.6076,3.5486,0,-5.1485,0,8.9195004,0,0,0,0,0,0,5.9439001,0,2.5486,0,0,0,0,0,15.5597,4.9489002,0,0,0,40.997101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4658999,0,0,0,0,2.9102001,0,0,0,0.80379999,1.1829,0,-2.5741999,0,8.9195004,0,0,0,0,0,0,5.9439001,0,2.5486,0,0,0,0,0,15.5597,4.9489002,0,0,0,13.6657,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,136,472,163,427,43,16.988882,1.7857143,1.973,0.24261498,1426,4.7533336,23.651808,21,2.5386887,0.22118369,1028.8673,94.950905,117.8372,58,6017,12447,20.976,10,5970,24758,114.08,76,952,85,44.741604,5.8723927,6.0370927,458,219,8.7600002,1.3279999,13.11832,7.2916861,5.4827876,3.9372818,2.661273,1.5732911,0.52473277,0.27006245,0.13372652,0.072912626,0.038018186,0.019423347,1104.8667,73.85759,3.0656695,180,0.81018734,7.5,4,3.1736112,1.8511111,1.0630555,0.64571428,0.48178855,0.32677469,0.29969907,0.062034484,0.27777779,0.097560979,0.073804908,0.042070705,0.025310846,0.02226601,0.025357293,0.017198669,0.014984953,0.004771883,0.59633213,5116,58.346897,94.950905,75.307755,0,0,15.5,6,30,0,0,81,0,0,0,7,0,0,33,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,1093.5714,1095.7562,1091.302,1560.6046,1688.4292,2.2616987,2.2581651,2.2649124,1.6714602,1.565275,11,6,0.83333331,1.7504125,18.242277,11.737836,11.75894,9.0826626,7.4598885,5.1883616,18.242277,11.737836,11.75894,9.0826626,7.4598885,4.9883771,0.72969103,0.43473467,0.28680342,0.16819747,0.10656983,0.065636538,3.4343319,216.38924,19.581408,7.4464726,6.1871572,5.8324966,0.60245454,0.34144166,0.1907914,0.1084383,74.333336,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,27,17,17,3,3,1,1,31,-14,0.68000001,-1.6470588,0.17647059,369.81293,0,0,0,0,0,0,0,369.81293,25.618038,71.11351,45.990231,9.7519655,14.999329,59.120605,0,0,0,143.21925,0,40.543346,9.7068186,0.44725937,54.055416,60.059982,22.452505,45.19006,101.9246,20.071724,3.2717392,7.9801702,0,4.1093078,1167
+Clc1cc(F)c(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,BACE_1177,0,,5.8068752,410.82541,5.0441999,4,0,2,29,0,1,5,66.07,69.030998,106.6627,51.412998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,9,0,0,0,1,9,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5102,0,1.4754,0,0,27.0228,0,0,0,1.0003,12.6213,0,-0.0581,0,8.8290997,0,0,0,0,0,0,6.1711001,0,0,0,0,0,0,0,0,22.7355,0,0,0,16.855499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.0015001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5102,0,1.4754,0,0,3.0025001,0,0,0,1.0003,1.4024,0,-0.0581,0,8.8290997,0,0,0,0,0,0,6.1711001,0,0,0,0,0,0,0,0,7.5784998,0,0,0,16.855499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.0015001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,166,453.60495,205,472.11111,55,22.076477,1.9885714,2.1409676,0.21283111,2039,5.0221677,26.62134,28,2.6757667,0.20010705,175.72137,121.82166,142.82133,63.833332,9101,15342,24.323425,12,9662,27017.334,140.6207,97,1265,115,36.775787,6.5322685,2.1523297,638,288,9.9310341,1.3222355,15.408497,8.9449282,6.8982491,5.2494807,3.7230275,2.3822188,0.53132749,0.27105844,0.13796498,0.072909452,0.037230276,0.018757628,1368.3549,153.57304,2.751698,6120,0.81317532,7.5,4.4444447,2.6597223,2.3922222,1.3891667,1.0253514,0.53649378,0.42985481,0.20780864,0.14774206,0.22727273,0.088888891,0.048358586,0.044300411,0.027238563,0.022785587,0.014118257,0.014328494,0.009035158,0.009849471,0.49632668,7620,72.921165,121.82166,91.534142,0,0,15.166667,2,26,0,0,16,20,0,0,16,0,0,25,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,1535.9775,1549.478,1534.8455,1974.7821,2070.719,1.8404928,1.8293911,1.8413885,1.467842,1.407539,13,7,0.85714287,1.396013,20.672998,14.285844,13.678051,11.992365,10.273832,8.0603352,20.172998,13.997169,13.269803,11.730176,10.004606,7.5502515,0.6956206,0.42415664,0.26539606,0.16291912,0.10004606,0.061887305,3.8439364,288.74905,21.253681,8.3921041,6.4477921,6.1504517,0.59724957,0.36284482,0.20678923,0.12508774,69.027779,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,33,24,28,5,1,0.2,5,55,-27,0.82758623,-2.25,0.041666668,400.65048,0,0,0,0,0,0,0,400.65048,32.383957,71.398552,20.071724,29.003626,18.911983,22.792709,0,0,17.775217,188.31273,29.003626,12.853045,27.482035,0,0,35.487076,70.596306,21.859444,173.67946,19.93047,0,9.7590303,0,0,1177
+S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,BACE_1183,0,,5.7904849,402.5701,2.4714999,2,2,6,28,0,4,3,79.360001,63.167,111.9794,52.245998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,4,0,0,9,3,0,0,0,3,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.1553,0,9.6388998,0,0,36.315899,4.5994,0,0,0,9.2004004,0,1.8505,0,0,5.0946002,0,0,0,0,0,0,0,0,0,0,0,0,17.332899,34.766998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.1833999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0517998,0,2.4096999,0,0,4.0351,1.5331,0,0,0,3.0668001,0,1.8505,0,0,5.0946002,0,0,0,0,0,0,0,0,0,0,0,0,17.332899,17.383499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.1833999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,148,297.02368,169,238.46153,42,19.068323,1.8064516,1.9758754,0.22900435,2184,5.7777777,26.748428,21,2.910233,0.24188633,1884.5098,106.05038,140.8681,58.166668,9237,13076.77,25.714285,10,9388,18733.076,156,110,1288,106,34.247643,5.5840631,4.876153,642,306,10.928572,1.7908163,17.304798,10.6577,9.859705,6.2954564,4.7309599,2.9279847,0.61802846,0.35525668,0.2240842,0.12344033,0.073921248,0.044363406,1811,108.52679,4.8508487,216,1.06577,8.5,3.3333333,2.375,1.9866667,1.0486112,0.71428567,0.48958334,0.39884102,0.31687498,0.094990306,0.28333333,0.075757578,0.056547619,0.052280702,0.02759503,0.019841269,0.013988095,0.013294701,0.0121875,0.004130013,0.55482584,9452,63.26088,106.05038,89.399681,0,0,14.527778,0,11,3,0,0,0,0,0,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1820.5759,1884.3376,1820.7037,2165.0864,2191.053,1.841058,1.7725846,1.8409287,1.5405077,1.5215238,14,7,1,1.5409251,20.613596,13.992332,14.650638,10.245551,8.5930557,6.1272511,20.363596,13.138779,13.364407,9.4307766,7.563026,5.2017078,0.72727132,0.43795928,0.30373651,0.1849172,0.11817228,0.078813754,3.8541648,236.5939,23.169174,9.7522411,9.9141178,8.0696917,0.59944725,0.31927413,0.15988466,0.094347686,62.722221,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,30,18,18,3,3,1,1,33,-15,0.64285713,-1.6666666,0.16666667,524.17853,1.7809315,0,0,0,0,0,0,522.39758,49.186646,84.397324,66.647545,0,7.938765,0,0,0,0,316.00824,18.41943,0,33.795429,0,0,99.557152,10.488432,154.64345,163.6758,10.746737,0,8.1883268,0,24.663788,1183
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@@]1(C[C@H]1C)c1cc(ccc1)C(C(F)F)(C)C,BACE_1187,0,,5.7695513,481.54599,3.1905,2,3,10,34,4,4,3,65.940002,93.834,120.7128,54.986,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,7,4,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17.038099,0,7.5612998,0,0,23.8076,2.9902999,0,0,1.2175,7.8744001,0,1.6941,0,0,5.1464,0,5.5748,0,0,0,0,0,0,0,0,0,0,17.4014,16.103001,0,0,0,0,71.231697,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2595,0,2.5204,0,0,3.4010999,0.74760002,0,0,1.2175,1.5749,0,0.84710002,0,0,5.1464,0,5.5748,0,0,0,0,0,0,0,0,0,0,17.4014,16.103001,0,0,0,0,17.807899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,180,525,213,435,54,22.076477,1.7142857,1.914216,0.21283111,3669,6.5401068,31.292645,25,2.9125118,0.22353894,75718.984,139.89633,182.13805,77,15143,27428,34.363323,14,15135,49214,215.82353,155,2068,126,64.451294,5.6087317,3.840554,846,410,12.058824,1.7681661,19.916843,11.485625,10.04474,6.7435551,4.6235838,3.1739235,0.5857895,0.31904516,0.18601368,0.10217508,0.057794794,0.03487828,3317.6667,164.71275,5.9197826,108,0.95713544,11.5,5.7222223,3.4791667,1.876111,1.701389,1.2801814,0.81600767,0.56894052,0.325625,0.34180593,0.31944445,0.11220044,0.064429015,0.03607906,0.032719016,0.024154365,0.016653217,0.012930467,0.008800675,0.009237998,0.62741071,17561,78.854271,139.89633,100.52932,0,0,20.5,4,14,0,0,64,0,0,0,5,0,0,76,0,0,0,0,0,0,0,0,0,0,0,0,0,0,66,0,0,0,0,0,0,0,0,0,3173.9346,3178.6765,3169.7283,3927.248,4161.3867,1.8519354,1.8495646,1.8536052,1.5209081,1.4439499,15,8,0.875,1.6117245,25.258783,15.845916,15.799622,11.785095,9.0702496,6.3519025,25.258783,15.845916,15.799622,11.420844,9.0702496,6.1489997,0.74290544,0.44016433,0.29258558,0.18128325,0.11337812,0.069874994,4.2128553,311.96484,28.337805,12.828391,10.738605,10.692013,0.60462183,0.34609219,0.16986915,0.092396386,93.833336,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,36,15,15,3,3,1,1,27,-12,0.44117647,-1.6,0.2,609.0401,1.7809315,0,0,0,0,0,0,607.25916,64.75177,68.196526,68.80648,0,7.938765,11.360349,36.036945,0,35.550434,316.3988,18.41943,24.717337,71.587379,0,0,56.657166,35.196827,222.12827,100.65902,34.259544,7.9801702,12.771164,0,24.663788,1187
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1CC)c1cc(F)ccc1,BACE_1189,0,,5.7695513,476.62711,1.9881001,2,0,6,33,0,4,4,62.669998,75.667999,127.1043,57.752998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,8,2,0,0,0,4,0,1,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.2171,0,17.670099,0,0,29.483999,4.2515998,0,0,0,8.4196997,0,1.2695,0,0,0,0,0,0,0,4,0,0,7.5205002,0,0,0,0,0,36.023602,9.1841002,0,0,0,17.8969,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8483,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8042998,0,2.9449999,0,0,3.6854999,2.1257999,0,0,0,2.1048999,0,1.2695,0,0,0,0,0,0,0,4,0,0,3.7602999,0,0,0,0,0,18.011801,9.1841002,0,0,0,17.8969,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8483,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,180,421.02368,216,346.38461,58,23.057306,1.8333334,2.0111492,0.20825513,3212,6.0833335,30.301193,27,2.9226968,0.21646492,3834.2876,140.19279,173.18976,70.666664,13669,20758.77,34.747475,13,14035,32144.924,194.66667,137,1903,156,43.968582,6.5337625,5.5681367,833,391,11.848485,1.8200184,20.220387,12.318419,10.307283,7.6183228,5.9801788,4.0257607,0.61273897,0.34217831,0.19087562,0.10581004,0.060405847,0.035006613,2435,184.03029,4.2247772,1080,1.0265349,10,4.4444447,4.6111112,2.7138889,1.5905555,1.2229478,0.57206631,0.514503,0.22063272,0.25497806,0.27777779,0.08230453,0.079501919,0.04523148,0.027423372,0.022647182,0.015054377,0.015591001,0.006894772,0.009106359,0.57242638,14669,80.573433,140.19279,106.00311,0,0,17.777779,11,44,7,0,18,0,0,0,24,12,0,25,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2597.6667,2680.3948,2597.0767,3678.9468,3851.5381,1.7719836,1.7145963,1.7721907,1.2647104,1.2104616,15,8,0.875,1.4449975,24.052753,16.430508,16.516945,13.337003,12.034796,8.4856825,23.802753,15.641832,15.246634,11.986083,10.660458,7.1612802,0.7212956,0.43449536,0.28234509,0.16647337,0.10768139,0.065102547,4.1305213,320.97272,26.502689,10.820296,8.8020039,8.689908,0.59482598,0.34370282,0.19713157,0.11237831,75.222221,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,36,22,23,4,3,0.75,1.3333334,43,-20,0.66666669,-1.8181819,0.13636364,601.26935,-3.4995475,0,0,0,0,0,0,604.76886,72.786415,65.761696,46.127323,9.7519655,2.646255,15.429726,0,0,17.775217,370.99075,6.252418,0,17.775217,33.433266,-0.61986178,36.045715,73.817162,248.30092,159.70303,11.856507,0,2.3730702,0,12.331894,1189
+s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC,BACE_1193,0,,5.7594509,451.5928,3.5459001,2,3,9,31,0,2,3,94.18,75.250999,117.6928,53.602001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,0,5,2,0,0,1,5,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.5691996,0,25.2085,0,0,16.8561,2.3961,0,0,1.3227,9.2179003,0,1.9071,0,0,5.5397,0,5.7052002,0,0,0,0,0,0,0,0,0,0,17.5987,16.184401,0,0,0,0,34.259499,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4762001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2845998,0,3.1510999,0,0,3.3712001,1.198,0,0,1.3227,1.8436,0,1.9071,0,0,5.5397,0,5.7052002,0,0,0,0,0,0,0,0,0,0,17.5987,16.184401,0,0,0,0,17.1297,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4762001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,158,393.44446,182,344.66666,46,21.265547,1.8325123,1.9857277,0.21685115,2795,6.0107527,28.924995,20,2.8161101,0.22368176,1950.5874,122.74699,160.4781,68,11696,18541.666,28.247658,10,11824,28743.334,180.32259,127,1653,126,44.142746,5.6074004,2.3303616,720,345,11.129032,1.4963579,18.295296,11.134939,8.6855698,6.2796669,4.4574695,2.767849,0.5901708,0.3374224,0.18881674,0.1101696,0.064601004,0.035485242,2490.9333,135.26888,5.1789961,180,1.0122672,8.5,3.3333333,2.3125,1.7755555,1.24,0.73551017,0.69012189,0.44420823,0.24312499,0.29048872,0.25757575,0.072463766,0.050271738,0.037777778,0.026956521,0.015649153,0.015684588,0.010834347,0.006946428,0.008802689,0.49416009,12216,70.732315,122.74699,97.114014,0,0,17.444445,4,14,10,0,28,0,0,0,5,15,0,30,0,0,0,0,0,22,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2416.2261,2448.7341,2414.427,2992.1753,3136.4414,1.8523996,1.8272054,1.8533227,1.5091136,1.4453843,14,7,1,1.6124021,22.786064,15.262624,14.167123,11.184155,8.9269009,6.7331042,22.43251,14.808499,13.632048,10.422626,8.300209,5.5747638,0.72362936,0.44874242,0.29634887,0.18285309,0.12029289,0.076366626,4.0692463,272.17407,25.995275,12.192394,11.376604,10.224021,0.57855862,0.32498166,0.17745592,0.10025869,75.25,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,33,17,17,3,3,1,1,31,-14,0.54838711,-1.6470588,0.17647059,575.48901,1.7809315,0,0,0,0,0,0,573.70813,67.509094,45.422096,79.568642,7.3786864,5.29251,11.360349,1.4449441,0,35.550434,321.96228,18.41943,24.717337,35.550434,0,15.935058,14.755086,55.638561,258.21069,88.128052,23.302103,7.9801702,8.1883268,0,24.663788,1193
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(OC1)N)C,BACE_1212,0,,5.6946487,330.76889,2.4344001,4,1,3,23,0,1,3,89.599998,55.862999,85.525497,40.098999,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,7,0,0,0,2,4,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1364002,0,1.7838,0,0,21.352301,0,0,0,1.6589,6.1687002,0,0.5582,0,8.6464996,0,0,4.4672999,0,0,0,6.1490002,5.1540999,0,0,0,0,0,0,14.4961,7.3302002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8136001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.1364002,0,1.7838,0,0,3.0502999,0,0,0,0.82950002,1.5422,0,0.5582,0,8.6464996,0,0,4.4672999,0,0,0,6.1490002,5.1540999,0,0,0,0,0,0,14.4961,7.3302002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8136001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,122,327.60495,142,337.11111,34,16.295734,1.8775511,2.0309632,0.24772112,1273,5.0316205,22.592485,18,2.7357612,0.25868952,114.27161,80.199394,107.83594,50.333332,5508,9223.8887,17.100189,8,5640,15436.444,110.69566,80,706,83,25.611645,5.2009053,1.9771696,493,231,10.043478,1.4404536,12.414797,6.9778795,5.4091563,3.5604281,2.17823,1.2242981,0.53977376,0.27911517,0.15025434,0.079120629,0.041889038,0.02110859,1021.0667,73.950089,4.283628,180,0.83734554,6.5,3.3333333,1.8194444,1.1922222,0.70499998,0.401678,0.3576389,0.22399376,0.11375771,0.12244057,0.25999999,0.092592597,0.053513072,0.041111112,0.026111111,0.016736584,0.017030424,0.011789146,0.007109857,0.011130961,0.52599388,4920,50.498367,80.199394,71.95385,0,0,12.416667,35,40,0,0,0,33,0,0,8,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,974.1814,984.98602,974.06488,1285.4554,1360.8918,1.9514853,1.9360656,1.9515353,1.4950839,1.4127791,13,7,0.85714287,1.5028523,16.949383,11.24882,10.872743,8.6504784,6.4166965,4.6098909,16.449383,10.960146,10.464494,8.3618031,6.25003,4.0693517,0.71519059,0.43840581,0.29068038,0.18581785,0.12019289,0.076780222,3.496922,180.84251,18.253061,7.7783532,7.9147973,6.1729894,0.59394407,0.33839726,0.17192727,0.098176211,55.861111,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,23,25,17,17,3,3,1,1,31,-14,0.73913044,-1.6470588,0.17647059,358.75623,0,0,0,0,0,0,0,358.75623,36.517349,45.943596,75.941307,20.673861,12.353073,6.6013331,4.6994457,0,0,156.02626,9.7519655,30.791382,25.669889,0,0,44.06707,47.271969,48.478584,106.00423,29.270641,0,9.7590303,7.6914635,0,1212
+Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1,BACE_1221,0,,5.6478176,299.75491,3.03,2,0,2,21,0,1,3,58.689999,49.695999,81.739899,38.880001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,9,0,0,0,2,3,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5996001,0,0,0,0,28.9683,0,0,0,1.9984,5.1043,0,-0.3373,0,8.9835997,0,0,0,0,0,0,6.0893002,0,2.7098,0,0,0,0,0,15.5092,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.2133002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5996001,0,0,0,0,3.2186999,0,0,0,0.99919999,1.7014,0,-0.3373,0,8.9835997,0,0,0,0,0,0,6.0893002,0,2.7098,0,0,0,0,0,15.5092,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.2133002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114,273.60495,140,298.11111,38,14.90944,1.8666667,2.033937,0.25898185,814,3.8761904,19.913776,18,2.1603763,0.21001026,100.11993,75.42659,90.910362,44.833332,3532,5642.7778,13.21542,8,3514,8688.667,77.523811,49,599,65,22.032326,5.8218565,2.3842437,311,147,7,0.85714287,11.454143,6.5054731,4.9175005,3.6936085,2.4545538,1.456681,0.54543537,0.28284666,0.14463237,0.075379767,0.039589576,0.019954534,617.40002,48.785149,1.9975086,180,0.84853995,5,3.7777779,2.6736112,1.491111,0.9172222,0.52571428,0.32553855,0.037037037,0.015625,0,0.2173913,0.11111111,0.070358187,0.041419752,0.02620635,0.021028571,0.025041427,0.007407407,0.015625,0,0.5355891,2352,48.415874,75.42659,65.36467,0,0,10.666667,6,9,0,0,0,21,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,629.70166,638.84094,629.4823,738.97339,761.69196,2.3793812,2.3550379,2.3799109,2.0607285,2.0039611,9,5,0.80000001,1.8694222,15.53517,10.34206,9.6415501,8.6393929,6.6540365,4.7771735,15.03517,10.053385,9.2333021,8.3507175,6.48737,4.3760047,0.71596044,0.43710369,0.2715677,0.17042281,0.104635,0.064353012,3.1114717,173.59111,16.318464,6.5221882,4.7115335,5.0681949,0.59351164,0.37054363,0.20557362,0.12181377,49.694443,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,23,17,17,3,3,1,1,31,-14,0.80952382,-1.6470588,0.17647059,325.65509,0,0,0,0,0,0,0,325.65509,25.618038,71.11351,45.990231,0,14.999329,1.9169697,0,0,0,166.01701,0,30.791382,9.7068186,0.44725937,0,86.967056,22.452505,47.107029,96.859406,20.071724,3.2717392,7.9801702,0,0,1221
+Clc1cc2CC(N=C(NC(Cc3cscc3C3CC3)C(=O)[O-])c2cc1)(C)C,BACE_1230,0,,5.6143937,401.9296,4.7651,1,0,6,27,0,1,4,92.760002,61.528999,103.1425,47.921001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,0,0,5,2,0,0,2,5,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.0790005,0,7.5934,0,0,17.437599,2.6048999,0,0,1.3487,11.6439,0,1.0915,0,0,0,0,5.4039998,0,0,0,7.2451,0,0,0,0,0,0,0,0,0,0,14.6368,19.789301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.7456999,0,0,0,0,7.7972002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5395002,0,2.5311,0,0,3.4875,1.3025,0,0,0.67430001,2.3288,0,1.0915,0,0,0,0,5.4039998,0,0,0,7.2451,0,0,0,0,0,0,0,0,0,0,14.6368,19.789301,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.7456999,0,0,0,0,7.7972002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150,323.04938,178,330.11111,42,19.591572,1.8947369,2.0659988,0.22592556,1805,5.1424503,25.456957,24,2.6098449,0.21930847,526.72192,104.31963,131.72752,57.333332,7968,11336.111,20.106997,11,8380,16554.703,133.7037,94,1072,86,29.06337,4.8773313,2.7735741,560,256,9.4814816,1.2784636,15.419802,9.2326632,8.0978127,5.3146214,3.836673,2.4803605,0.57110375,0.30775544,0.17995138,0.093238972,0.052557167,0.027869219,1497.3715,137.03192,4.1167407,525,0.92326635,7.5,3.1666667,2.25,1.7688888,1.2672223,0.92984128,0.51477468,0.33861646,0.22625771,0.10172839,0.25,0.075396828,0.053571429,0.042116404,0.031680554,0.021624215,0.014299296,0.012093445,0.00870222,0.006781893,0.50948441,6828,62.92968,104.31963,87.047081,0,0,13.361111,2,16,12,0,0,12,0,0,2,12,0,0,18,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1489.3789,1512.3347,1489.2094,1830.1196,1903.5723,1.7252696,1.7039006,1.725333,1.4023664,1.345737,12,6,1,1.4304911,20.034986,13.609976,13.716169,10.575598,8.6143684,7.1088486,19.181435,12.821301,12.842469,9.1823082,7.9058256,5.7662778,0.71042347,0.42737669,0.2853882,0.17004274,0.10829898,0.069473222,3.7938864,240.64227,21.197954,9.8419209,9.0981712,7.726984,0.6025573,0.33758274,0.18400767,0.11192093,61.027779,1,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,30,18,20,4,2,0.5,2,38,-18,0.66666669,-2,0.11111111,438.48822,44.687962,0,0,0,0,0,0,393.80026,52.989796,18.687643,62.491962,34.308605,17.645584,1.9169697,0,0,0,250.44768,43.075066,16.485821,0,15.935058,0,35.487076,76.002914,168.63614,65.778908,17.087252,0,0,0,0,1230
+Clc1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1,BACE_1232,0,,5.6020598,299.75491,3.03,2,0,2,21,0,1,3,58.689999,49.695999,81.739899,38.880001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,9,0,0,0,2,3,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5876999,0,0,0,0,28.9681,0,0,0,1.955,4.9678998,0,-0.38010001,0,8.9717999,0,0,0,0,0,0,6.0630002,0,2.6926,0,0,0,0,0,15.492,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.4056001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5876999,0,0,0,0,3.2186999,0,0,0,0.97750002,1.656,0,-0.38010001,0,8.9717999,0,0,0,0,0,0,6.0630002,0,2.6926,0,0,0,0,0,15.492,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.4056001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,114,273.60495,140,298.11111,38,14.90944,1.8666667,2.033937,0.25898185,800,3.8095238,19.820362,18,2.1105962,0.20498326,95.545799,75.780952,90.577652,44.833332,3472,5565.8887,12.675737,8,3450,8596.2227,76.190475,48,592,54,22.340986,5.838131,2.4117129,278,132,6.2857141,0.89795917,11.454143,6.5054731,4.9209547,3.6740046,2.4769919,1.4602708,0.54543537,0.28284666,0.14473397,0.074979685,0.039317332,0.019733388,615.06665,48.600773,1.970612,180,0.84853995,5,3.5555556,2.7986112,1.5088888,0.9172222,0.57319725,0.18229167,0.020408163,0,0,0.2173913,0.10457516,0.073647663,0.040780779,0.02478979,0.021229528,0.015190972,0.010204081,0,0,0.50780928,2253,48.603176,75.780952,65.36467,0,0,10.666667,6,9,0,0,0,18,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,620.36835,629.50763,620.14893,729.64008,752.35858,2.413352,2.3873775,2.4139328,2.0856652,2.0278864,8,4,1,1.8999127,15.53517,10.34206,9.6534557,8.5334463,6.8564157,4.8346071,15.03517,10.053385,9.2452068,8.2712584,6.6120949,4.4070635,0.71596044,0.43710369,0.27191785,0.16880119,0.10495389,0.063870482,3.0945709,174.46655,16.318464,6.5221882,4.7115335,5.0681949,0.59192437,0.37012315,0.2107347,0.12424083,49.694443,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,23,17,17,3,3,1,1,31,-14,0.80952382,-1.6470588,0.17647059,325.65509,0,0,0,0,0,0,0,325.65509,25.618038,71.11351,45.990231,0,14.999329,1.9169697,0,0,0,166.01701,0,30.791382,9.7068186,0.44725937,0,86.967056,22.452505,47.107029,96.859406,20.071724,3.2717392,7.9801702,0,0,1232
+n1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)Cc1ccccc1,BACE_1234,0,,5.5850267,341.40909,2.3596001,4,0,4,26,0,1,4,76.519997,54.751999,102.6409,48.66,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,12,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9974999,0,2.2149,0,0,41.364899,0,0,0,3.6793001,8.9849997,0,0.29499999,0,9.4420004,0,0,0,0,0,0,13.5945,10.9592,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9974999,0,2.2149,0,0,3.4470999,0,0,0,1.8396,2.2462001,0,0.29499999,0,9.4420004,0,0,0,0,0,0,6.7972999,5.4796,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,140,334,166,370,41,19.761471,2.0392158,2.1383972,0.22495227,1598,4.916923,24.599863,21,2.6433649,0.21765833,30.528675,99.667999,124.5598,54.5,7080,11320,21.301775,8,7462,18704,122.92308,82,1064,92,16.747232,2.0932174,1.9849529,524,240,9.2307692,1.3254437,14.501514,8.4824057,6.3812017,4.541018,3.1265635,1.8706924,0.55775058,0.29249674,0.15563907,0.082563967,0.044665195,0.023094967,1245.9,118.17274,3.3262591,1080,0.87749022,5.5,3.1111112,2.0138888,1.2372222,1.0838889,0.569161,0.44015732,0.25473985,0.062191356,0.041016225,0.18965517,0.075880758,0.049119242,0.031723645,0.025206719,0.013881976,0.012945803,0.010189595,0.003658315,0.004101622,0.41226122,5803,60.760799,99.667999,78.019081,0,0,12.75,55,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1254.1904,1254.8589,1254.2899,1404.1493,1445.6,1.8634051,1.8624345,1.8632605,1.6728125,1.6280353,12,6,1,1.4702533,17.984917,12.661434,11.455048,9.7456436,7.8851857,5.4491148,17.984917,12.661434,11.455048,9.7456436,7.8851857,5.1933718,0.69172758,0.43660116,0.27939141,0.17719352,0.11264551,0.068333842,3.7412894,229.42763,19.322235,8.56633,7.8810234,6.3661785,0.57947195,0.3419472,0.19103731,0.11339267,54.75,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,29,23,23,4,4,1,1,42,-19,0.88461536,-1.6521739,0.17391305,399.41306,0,0,0,0,0,0,0,399.41306,27.038055,82.233261,78.293121,18.319408,28.618801,13.263793,0,0,0,151.64662,0,22.559864,28.590353,0,0,68.639977,23.203266,85.397903,123.397,51.149063,-3.5243821,0,0,0,1234
+O=C1N(C)C(=NC1(c1ccccc1)c1ccncc1)N,BACE_1236,0,,5.5718651,266.29791,1.215,3,0,2,20,0,1,3,71.580002,46.917999,74.778198,35.657001,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,9,0,0,0,2,2,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6048,0,0,0,0,28.765301,0,0,0,2.0223,3.7302001,0,-0.31119999,0,8.9642,0,0,0,0,0,0,6.0749002,5.4246998,2.7156,0,0,0,0,0,15.4368,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6048,0,0,0,0,3.1961,0,0,0,1.0111001,1.8651,0,-0.31119999,0,8.9642,0,0,0,0,0,0,6.0749002,5.4246998,2.7156,0,0,0,0,0,15.4368,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,108,282,133,301,36,14.503975,1.92,2.0651414,0.26257688,700,3.6842105,18.990967,17,2.0638652,0.20827746,43.462627,70.484528,84.56469,43,3071,5249,11.7,7,3067,8707,70,44,520,50,20.14699,5.749507,2.3581018,263,124,6.1999998,0.83999997,11.023392,6.2555385,4.6464963,3.5297074,2.3565793,1.3680701,0.55116957,0.28434265,0.14520301,0.075100161,0.03927632,0.019827103,534.53333,44.251541,1.8385707,180,0.85302794,4,3.3333333,2.6111112,1.3177778,0.75055557,0.35437641,0.15972222,0,0,0,0.18181819,0.10416666,0.072530866,0.037650794,0.022075163,0.016108019,0.019965278,0,0,0,0.45431498,1916,45.794445,70.484528,60.32616,0,0,10.5,24,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,549.02979,549.44531,549.09637,650.47339,677.64789,2.3780265,2.3763151,2.3777547,2.0356905,1.9621844,8,4,1,1.8898243,14.164926,9.6595373,8.6114397,7.9400339,6.3298793,4.2885737,14.164926,9.6595373,8.6114397,7.9400339,6.3298793,4.0885897,0.70824629,0.4390699,0.26910749,0.16893689,0.10549799,0.063884214,3.0455539,162.41975,14.917356,6.0117188,4.25,4.4839473,0.58485389,0.37272465,0.21629383,0.12554727,46.916668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,22,17,17,3,3,1,1,31,-14,0.85000002,-1.6470588,0.17647059,310.9566,0,0,0,0,0,0,0,310.9566,25.618038,53.953518,76.956314,21.84379,14.999329,0,0,0,0,117.58562,0,40.23315,9.7068186,0.44725937,0,42.899986,22.452505,67.033852,96.859406,20.071724,3.2717392,7.9801702,0,0,1236
+Brc1cc(ccc1OC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O,BACE_1241,0,,5.5528421,497.46552,2.9972999,3,2,7,30,0,4,3,88.589996,68.834,121.5903,55.508999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,4,0,0,7,4,0,0,0,5,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13.3808,0,9.3193998,0,0,27.8522,6.579,0,0,0,12.5986,0,0,0,0,5.0214,0,0,0,0,0,0,0,0,0,0,0,0,17.317699,34.7617,7.6392002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2493999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.4603,0,2.3297999,0,0,3.9789,1.6447001,0,0,0,2.5197001,0,0,0,0,5.0214,0,0,0,0,0,0,0,0,0,0,0,0,17.317699,17.380899,7.6392002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2493999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,156,340.09088,180,272.49857,47,20.284718,1.7910448,1.9663072,0.22203197,2683,6.1678162,28.430094,21,3.0477426,0.24183318,3145.6794,116.34112,154.96938,62.916668,11230,16238.854,30.915556,11,11346,23635.361,178.86667,127,1556,134,39.169678,5.6800222,4.9381409,758,363,12.1,2.1066666,18.01366,10.97978,9.2923632,6.4935346,4.8681178,2.9895194,0.60045534,0.34311813,0.2020079,0.11595597,0.069544539,0.041521102,2199.3333,123.28901,5.0304236,216,1.0293545,8.5,3.7777779,2.625,2.1911111,1.1041666,0.79428571,0.59895831,0.53036028,0.3125,0.11968166,0.265625,0.082125604,0.055851065,0.052169312,0.028311966,0.0203663,0.014973958,0.014334062,0.010080645,0.004787266,0.5438379,12408,68.114426,116.34112,105.13798,0,0,15.652778,0,20,3,0,0,0,8,0,38,14,0,0,0,26,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2180.9075,2285.4097,2180.4829,2686.1465,2721.5554,1.8792883,1.7879984,1.8795439,1.5377791,1.5224348,16,8,1,1.5381961,23.13854,15.611576,15.65402,11.966477,10.157372,6.9335337,21.88854,14.180673,13.626208,10.444596,8.3916397,5.6976886,0.72961801,0.44314602,0.29622191,0.18651065,0.11988056,0.079134561,4.0120492,258.9848,25.89418,11.612561,10.400905,10.023258,0.59285712,0.33551061,0.16884708,0.093135335,68.388885,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,32,18,18,3,3,1,1,33,-15,0.60000002,-1.6666666,0.16666667,550.52667,1.7809315,0,0,0,0,0,0,548.74579,49.882523,74.785728,66.647545,9.7519655,7.938765,5.4481936,0,0,0,336.07199,28.171394,0,33.795429,0,0,54.931438,64.135391,145.80521,180.08899,10.746737,0,8.1883268,0,24.663788,1241
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N,BACE_1247,0,,5.5228786,483.68921,6.2371998,3,3,12,35,0,1,3,97.32,74.250999,141.1317,59.029999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,1,1,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,13,0,0,4,2,0,0,3,2,0,1,0,0,0,1,3,0,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.3029,0,42.0714,0,0,16.465401,5.5118999,0,0,5.2716999,5.5118999,0,1.2331001,0,0,0,13,17.634501,0,0,0,0,0,3.8125999,0,0,0,0,0,35.566299,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.1009998,0,3.2363,0,0,4.1163998,2.7558999,0,0,1.7572,2.756,0,1.2331001,0,0,0,13,5.8782001,0,0,0,0,0,3.8125999,0,0,0,0,0,17.7831,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174,366,199,368,51,24.038136,1.8502203,1.9873536,0.20396216,4461,7.497479,32.907413,20,3.411027,0.25606132,2980.9954,140.09566,192.97635,74.5,18429,25692,51.67347,10,18564,35468,254.91429,180,2622,243,34.107006,6.6710649,1.9050641,1160,559,15.971429,2.4881632,21.9202,13.609178,10.867197,7.3755655,5.3482666,3.2616429,0.62629145,0.36781561,0.21734394,0.11896073,0.071310222,0.037926082,3750.5334,181.02834,6.0992713,180,1.1034468,8,3.7777779,2.6736112,2.0633333,1.4763889,0.81242627,0.64239657,0.4162415,0.26406637,0.19406183,0.21621622,0.075555556,0.052423749,0.042108841,0.027856395,0.015623583,0.013965142,0.010152232,0.007766658,0.006691787,0.46166837,25443,78.707199,140.09566,104.222,0,0,18.75,64,64,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3924.5,3928.2012,3925.0679,4784.2627,5018.8135,1.6639608,1.6623605,1.6637163,1.3637283,1.3002207,21,11,0.90909094,1.4595256,25.260939,16.825336,14.93775,11.59757,9.1192799,6.5051789,25.260939,16.825336,14.93775,11.59757,9.1192799,6.3051949,0.72174108,0.45473883,0.29875499,0.18705758,0.1215904,0.077841908,4.5663495,308.41562,29.554419,14.8104,13.385621,12.506079,0.56811792,0.31593463,0.16871594,0.098316759,74.25,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,37,17,17,3,3,1,1,31,-14,0.48571429,-1.6470588,0.17647059,713.92279,0,0,0,0,0,0,0,713.92279,98.637085,42.341602,84.00029,0,21.073372,0,0,0,0,467.87045,0,51.657536,20.337006,0.44725937,0,91.933334,20.275957,424.23938,37.512234,30.107586,19.414068,7.9801702,10.018279,0,1247
+O=C(NCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,BACE_1248,0,,5.5228786,410.5108,5.1826,2,2,7,31,0,0,4,72.940002,66.335999,123.2196,60.030998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,14,0,0,0,1,7,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5521998,0,7.4331999,0,0,50.634602,0,0,0,1.1679,15.3219,0,0,0,9.198,0,0,5.3037,0,0,0,0,6.3473001,0,0,3.9138999,0,0,0,15.7172,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5521998,0,2.4777,0,0,3.6168001,0,0,0,1.1679,2.1888001,0,0,0,9.198,0,0,5.3037,0,0,0,0,6.3473001,0,0,3.9138999,0,0,0,15.7172,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160,378,187,413,47,23.057306,2,2.1038818,0.20825513,2825,6.0752687,29.045086,21,2.9708433,0.22843832,117.74973,123.54529,160.57785,65,12128,18862,34.815815,9,12569,30006,182.25807,122,1868,171,19.718332,5.2440982,1.7104462,791,368,11.870968,1.8917794,17.584249,10.504419,7.4430256,5.1770449,3.4830403,2.0743871,0.56723386,0.30895349,0.1618049,0.084869586,0.045829479,0.023843529,2228.6001,178.81049,3.8668535,1080,0.92686051,5,3.3333333,1.9097222,1.3705555,1.0563889,0.61546487,0.38715279,0.37718883,0.28094137,0.16039383,0.14705883,0.072463766,0.040632389,0.029794686,0.022476358,0.013094996,0.008237293,0.009429721,0.009364712,0.006683076,0.35255274,12696,71.751511,123.54529,93.179047,0,0,15.5,39,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2160.1072,2162.1479,2160.4185,2630.9402,2759.7178,1.8086112,1.8069253,1.8083553,1.4919035,1.424032,15,8,0.875,1.3771646,21.631182,15.152199,13.134882,11.078798,8.8908119,6.143322,21.631182,15.152199,13.134882,11.078798,8.8908119,5.8405728,0.69778001,0.4456529,0.28554091,0.18161964,0.11698437,0.071226493,4.2243605,280.23755,24.134949,11.92344,10.647352,9.2829552,0.56739634,0.32975158,0.18032424,0.10252461,66.333336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,31,34,23,23,4,4,1,1,42,-19,0.74193549,-1.6521739,0.17391305,508.19128,0,0,0,0,0,0,0,508.19128,34.171791,132.97301,65.179153,0,5.9692869,0,13.584602,0,7.0262613,249.28717,-0.30091545,37.570381,9.4417677,0,0,78.945702,59.842003,94.117462,183.74956,37.133846,0,7.6914635,0,0,1248
+O=C(NCCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,BACE_1249,0,,5.5228786,424.53741,5.6388001,2,2,8,32,0,0,4,72.940002,67.835999,127.8206,61.866001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,14,0,0,0,1,7,0,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7209001,0,10.8099,0,0,50.998798,0,0,0,1.2344,15.4826,0,0,0,9.2300997,0,0,5.4633002,0,0,0,0,6.3761001,0,0,3.9396999,0,0,0,16.0184,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7209001,0,2.7025001,0,0,3.6428001,0,0,0,1.2344,2.2118001,0,0,0,9.2300997,0,0,5.4633002,0,0,0,0,6.3761001,0,0,3.9396999,0,0,0,16.0184,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,382,191,417,48,23.750454,2,2.1005552,0.20519371,3149,6.3487902,29.960478,21,3.0908256,0.23235832,123.45039,128.23433,168.18504,67,13469,20592,38.089844,9,13940,32119,196.8125,133,2042,191,20.282185,5.3600278,1.6997056,868,404,12.625,2.0859375,18.291357,11.004419,7.7965789,5.4573746,3.6232054,2.1295228,0.57160491,0.31441197,0.16588466,0.088022172,0.047054615,0.024199124,2505.5334,195.02103,4.2190895,1080,0.94323593,5,3.3333333,1.9097222,1.3705555,1.1119444,0.61546487,0.38715279,0.3895345,0.29656637,0.16039383,0.14285715,0.070921987,0.039785881,0.029160757,0.023165509,0.012560507,0.007901077,0.009274631,0.009566656,0.006415753,0.34519416,14857,73.865036,128.23433,96.179047,0,0,16,39,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2434.1489,2436.4082,2434.4929,2954.4705,3096.8816,1.7613319,1.7597141,1.7610866,1.4567212,1.3911744,16,8,1,1.3530376,22.338287,15.652199,13.488435,11.328798,9.0810261,6.1933551,22.338287,15.652199,13.488435,11.328798,9.0810261,5.8906059,0.69807148,0.44720566,0.28698799,0.18272255,0.1179354,0.070971154,4.332263,290.03244,25.103674,12.63015,11.328125,9.9082232,0.56529015,0.32651529,0.17725803,0.099331573,67.833336,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,35,23,23,4,4,1,1,42,-19,0.71875,-1.6521739,0.17391305,534.55554,0,0,0,0,0,0,0,534.55554,38.621155,132.97301,65.179153,0,5.9692869,0,13.584602,0,7.0262613,271.20206,-0.30091545,37.570381,9.4417677,0,0,83.395065,59.842003,116.03235,183.74956,37.133846,0,7.6914635,0,0,1249
+FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C,BACE_1272,0,,5.421361,648.71289,5.7178001,4,4,17,46,4,4,2,150.67,131.41701,169.6237,70.894997,0,0,0,0,0,0,0,1,0,1,0,1,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,4,0,2,8,6,0,0,3,4,0,1,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24.658899,0,10.2181,0,6.1086001,23.189699,9.2060003,0,0,3.8954999,5.2329998,0,-4.0166998,0,0,0,0,17.816999,0,0,0,0,0,0,0,0,0,0,18.3559,68.574699,0,0,0,18.5453,45.6423,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.9317999,0,2.5545001,0,3.0543001,2.8987,1.5343,0,0,1.2984999,1.3083,0,-4.0166998,0,0,0,0,5.9390001,0,0,0,0,0,0,0,0,0,0,18.3559,17.1437,0,0,0,18.5453,15.2141,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,224,718,249,604,66,28.550369,1.6778115,1.8601557,0.18715186,8915,8.6135263,40.514751,23,3.3471894,0.21579987,30073308,204.64758,273.05734,104.5,35553,66218,70.869568,16,34871,118451,387.6087,253,6192,294,93.203415,6.6023412,5.7526851,1480,739,16.065218,2.3780718,26.635593,15.111073,12.229683,7.1297593,4.5895619,2.8455837,0.57903463,0.32151219,0.18814896,0.099024437,0.056661256,0.032336179,8260.167,154.30035,6.495491,36,0.96453655,13.5,6,2.875,2.8844445,1.9097222,1.12,1.0763888,0.88410181,0.58812499,0.58228749,0.28723404,0.092307694,0.043560605,0.044376068,0.027677134,0.016470589,0.015599839,0.011788024,0.007738487,0.00843895,0.54675245,54344,105.34177,204.64758,136.45468,0,0,28.75,47,170,0,0,165,0,0,0,136,0,0,264,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,7677.6963,7687.019,7674.1201,9602.4424,10162.161,2.3704298,2.3677473,2.3711081,1.9118896,1.8122914,21,11,0.90909094,2.0501497,34.603718,21.454325,20.76387,14.287131,10.279907,7.3849511,34.603718,21.454325,20.76387,14.287131,10.279907,7.3849511,0.75225478,0.45647499,0.31944415,0.19843239,0.12691243,0.083919898,5.145597,437.19858,41.992558,20.485916,18.981688,18.70122,0.58889753,0.3087289,0.14116067,0.082478836,131.41667,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,47,12,12,2,2,1,1,22,-10,0.26086956,-1.6666666,0.16666667,850.00073,0,0,0,0,0,0,0,850.00073,91.168747,102.45565,115.76273,0,61.705475,4.6843634,0,0,0,474.22379,16.638498,67.373009,6.7790017,54.055416,47.400043,85.84861,58.161427,320.57602,125.10028,34.79195,0,31.840132,0,1.4363567,1272
+Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)C2N1CCCC2)C,BACE_1281,0,,5.3979402,324.3952,2.5699,2,0,2,24,0,2,4,54.509998,52.917999,92.456001,42.046001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,7,1,0,0,1,4,0,1,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6128998,0,12.2929,0,0,23.076099,1.8,0,0,2.2635,7.1177001,0,0.87529999,0,10.114,0,0,0,0,0,0,7.2646999,5.4025998,4.5981002,0,0,0,0,0,0,0,0,0,0,16.1318,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6128998,0,3.0732,0,0,3.2966001,1.8,0,0,2.2635,1.7794,0,0.87529999,0,10.114,0,0,0,0,0,0,7.2646999,5.4025998,4.5981002,0,0,0,0,0,0,0,0,0,0,16.1318,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,134,318,163,335,42,18.087494,1.9862069,2.1247318,0.23513149,1274,4.615942,22.86701,22,2.5189705,0.22390601,49.295029,90.232613,111.53178,51.5,5708,9055,16.861111,9,6016,14704,106.16666,75,748,72,22.289877,5.4930973,1.9969065,458,208,8.666667,1.2777778,13.744184,8.4122934,6.7351022,5.1979356,3.8283103,2.2640152,0.57267439,0.31156641,0.16837755,0.092820279,0.052442607,0.027277293,934.47125,95.601128,3.3212764,1044,0.93469924,5.5,3.7777779,2.7361112,1.2722222,0.86833334,0.45723355,0.38371599,0.14891975,0.13500771,0.045301501,0.2037037,0.094444446,0.0651455,0.03347953,0.026313132,0.016329769,0.015988166,0.007445988,0.009643409,0.005662688,0.47249365,4456,56.566235,90.232613,72.008743,0,0,12.25,30,0,0,0,29,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1015.6667,1016.9309,1014.9946,1237.7268,1304.4083,1.8414102,1.8393719,1.842199,1.5289841,1.4570425,11,6,0.83333331,1.4674859,16.733841,11.576335,10.897498,9.4501877,8.0170698,5.5082722,16.733841,11.576335,10.897498,9.4501877,8.0170698,5.3082881,0.69724333,0.42875317,0.27243745,0.16875336,0.10982288,0.068054974,3.5183949,210.45976,17.35976,6.9229918,5.7311225,5.0075617,0.59358466,0.35991439,0.20399953,0.11588448,52.916668,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,27,21,22,4,3,0.75,1.3333334,41,-19,0.875,-1.8095238,0.14285715,387.76431,0,0,0,0,0,0,0,387.76431,41.996033,42.899986,58.377903,19.469175,16.265728,5.6801744,0,0,17.775217,185.30008,0,24.090662,27.482035,0,0,30.189354,40.967026,139.22537,104.22842,21.581434,0,0,0,0,1281
+O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1,BACE_1287,0,,5.3767509,335.3996,3.9566,3,1,5,25,0,0,3,70.139999,56.168999,99.970901,46.937,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,0,0,0,1,6,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.2923999,0,4.8316002,0,0,32.323799,0,0,0,0.88990003,12.8462,0,0,0,9.0591002,0,0,0,0,0,0,0,6.1785998,0,0,2.7368,0,0,0,14.7118,7.6374002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.6461999,0,2.4158001,0,0,3.5915,0,0,0,0.88990003,2.141,0,0,0,9.0591002,0,0,0,0,0,0,0,6.1785998,0,0,2.7368,0,0,0,14.7118,7.6374002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128,334,148,343,38,17.799812,1.8987342,2.038048,0.23702398,1680,5.5999999,24.499737,17,2.8888841,0.26558113,230.37361,88.544647,122.0849,53.5,7183,11889,21.568001,8,7345,19780,134.39999,98,910,89,20.097031,4.8025975,1.7984896,577,273,10.92,1.696,14.39864,8.1240044,5.9352655,4.222342,2.7161741,1.5477417,0.57594562,0.30088905,0.16041258,0.089837067,0.047652178,0.028140757,1343.3334,89.798492,4.8752422,216,0.90266711,5.5,2.6666667,1.5,1.4088889,0.5486111,0.36734694,0.35416666,0.18896447,0.20125,0.1278441,0.2037037,0.072072074,0.039473683,0.045448028,0.019593254,0.014128728,0.014166667,0.008589295,0.010592105,0.007520241,0.42776754,7188,54.511505,88.544647,75.388931,0,0,13.25,6,44,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1301.881,1302.5059,1302.015,1513.0533,1563.9501,1.8439893,1.8432308,1.8438331,1.6321855,1.5885845,14,7,1,1.4393667,17.81119,12.062881,10.722135,9.0792942,6.9994631,4.4303799,17.81119,12.062881,10.722135,9.0792942,6.9994631,4.4303799,0.71244758,0.44677341,0.28978744,0.19317646,0.1227976,0.080552362,3.7244184,197.72453,19.753086,9.2739229,8.0443211,7.3275437,0.57923812,0.34179512,0.17264391,0.092725448,56.166668,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,27,18,18,3,3,1,1,33,-15,0.72000003,-1.6666666,0.16666667,419.63425,0,0,0,0,0,0,0,419.63425,33.340019,96.977127,47.451828,9.7519655,6.2579937,5.0651884,4.988153,0,0,215.80199,9.7519655,30.490465,9.4417677,0,0,51.479984,32.047554,115.28162,134.79692,20.071724,9.3681593,0,6.9041042,0,1287
+Clc1ccccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,BACE_1295,0,,5.3115802,392.83499,4.8386998,4,0,2,28,0,1,5,66.07,61.363998,106.4463,51.504002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,10,0,0,0,1,8,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5562,0,1.5731,0,0,32.876701,0,0,0,1.079,14.2385,0,0.066799998,0,8.8937998,0,0,0,0,0,0,6.2688999,0,0,0,0,0,0,0,0,22.966101,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7749,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5562,0,1.5731,0,0,3.2876999,0,0,0,1.079,1.7798001,0,0.066799998,0,8.8937998,0,0,0,0,0,0,6.2688999,0,0,0,0,0,0,0,0,7.6553998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7749,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,160,397.60495,198,438.11111,53,21.671013,2.0363636,2.1683462,0.21481292,1827,4.8333335,25.774467,27,2.6290078,0.19863303,67.23838,116.22518,135.81679,60.333332,8218,13122.223,22.714285,11,8767,21880.777,130.5,90,1134,96,25.340322,2.6658311,2.0428507,573,258,9.2142859,1.3163265,15.107882,8.8452625,6.7539272,5.1922054,3.6947579,2.3511391,0.53956723,0.27641445,0.14070681,0.074174367,0.038090289,0.019114953,1225.9637,142.19205,2.5711722,6120,0.82924336,6.5,4.2222223,2.4722223,2.2011111,1.2780555,0.94535148,0.52086878,0.3192476,0.15125,0.074176103,0.203125,0.087962963,0.046645701,0.042329058,0.025561111,0.021984918,0.014468577,0.0114017,0.007960526,0.006743282,0.46143955,6551,70.188576,116.22518,88.305038,0,0,13.916667,2,26,0,0,0,16,0,0,16,0,0,0,25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1390.7556,1403.1737,1390.5632,1715.0441,1777.8507,1.8464214,1.8345624,1.8465414,1.519076,1.4695276,12,6,1,1.4127916,19.802753,13.891997,13.006826,11.76856,9.9822254,7.8747001,19.302753,13.603322,12.636036,11.410147,9.6607466,7.3297467,0.6893841,0.42510381,0.26325074,0.16300209,0.099595331,0.062116496,3.7846549,276.02698,20.363668,8.1844006,6.2350745,5.952301,0.59238946,0.36475587,0.20935008,0.12636544,61.361111,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,32,24,28,5,1,0.2,5,55,-27,0.85714287,-2.25,0.041666668,396.53726,0,0,0,0,0,0,0,396.53726,32.383957,79.978546,20.071724,29.003626,18.911983,17.112534,0,0,0,199.07487,29.003626,12.853045,9.7068186,0,0,61.227066,53.436314,21.859444,184.44162,14.250296,0,9.7590303,0,0,1295
+FC(F)(F)Oc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,BACE_1299,0,,5.2958493,442.3873,6.2941999,5,0,4,32,0,1,5,75.300003,86.002998,109.2157,51.733002,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,10,0,0,0,1,8,0,2,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,4,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4992001,0,1.4663,0,0,30.0811,0,0,0,0.98940003,12.4532,0,-4.5311999,0,8.8642998,0,0,0,0,0,0,6.2056999,0,0,0,0,0,0,0,0,27.8675,0,0,0,41.410801,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.4992001,0,1.4663,0,0,3.0081,0,0,0,0.98940003,1.5566,0,-2.2656,0,8.8642998,0,0,0,0,0,0,6.2056999,0,0,0,0,0,0,0,0,6.9668999,0,0,0,13.8036,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,182,596,220,566,57,23.750454,1.939394,2.1005552,0.20519371,2906,5.858871,29.427872,30,2.9414279,0.21570696,798.34204,136.47986,165.6987,73.5,12742,25003,33.179688,13,13419,50735,181.625,127,1748,142,47.654705,4.4500957,5.9941339,815,372,11.625,1.75,16.77206,9.6254921,7.346261,5.4285722,3.8605242,2.4716311,0.52412689,0.26737478,0.13356838,0.073359087,0.037480816,0.018867413,2001.1951,204.73236,3.6818626,6120,0.80212432,9.5,4.4444447,2.5972223,2.561111,1.5072222,1.0237188,0.59293509,0.41523367,0.22343364,0.27987143,0.2638889,0.080808081,0.045565303,0.044157088,0.026914682,0.021781251,0.015203464,0.012212755,0.007979773,0.012168324,0.5185113,12900,79.785255,136.47986,98.147095,0,0,18.75,2,46,0,0,72,0,0,0,47,0,0,117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,2189.9524,2192.9346,2187.1746,3053.1501,3266.5176,1.7045869,1.7028105,1.7059746,1.2817789,1.2111748,15,8,0.875,1.2905604,22.509861,15.270937,15.25603,12.085948,10.384552,8.2656126,22.509861,15.270937,15.25603,12.085948,10.384552,7.9391494,0.70343316,0.4241927,0.27738237,0.16332363,0.10082089,0.063009121,4.1211009,320.4545,23.560057,9.1215038,7.9397864,6.7157235,0.60096729,0.33739674,0.19126454,0.11741115,86,0,0,1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,36,24,28,5,1,0.2,5,55,-27,0.75,-2.25,0.041666668,440.69507,0,0,0,0,0,0,0,440.69507,32.383957,79.978546,20.071724,38.755592,18.911983,74.31617,0,0,0,176.27711,29.003626,22.605011,9.7068186,0,54.055416,25.739992,63.972637,17.986147,189.50681,14.250296,0,9.7590303,0,4.1093078,1299
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C,BACE_1305,0,,5.2757239,533.66022,-0.37689999,5,4,7,37,0,3,3,150.03,92.084999,139.4183,62.612999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,0,8,2,0,0,2,4,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.0848999,0,22.0553,0,0,29.225401,2.3095,0,0,2.0504,7.9538002,0,0,0,0,4.9861999,0,11.3655,0,0,0,0,0,2.9354,0,0,0,0,17.5014,67.2164,9.9397001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8415,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5425,0,2.7569001,0,0,3.6531999,1.1548001,0,0,1.0252,1.9884,0,0,0,0,4.9861999,0,5.6827998,0,0,0,0,0,2.9354,0,0,0,0,17.5014,16.8041,9.9397001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.8415,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,184,491.02368,208,387.76923,57,25.136749,1.8271605,1.9726377,0.19945525,4500,6.7567568,33.532063,21,3.0495574,0.21075648,16118.506,158.13445,202.56163,80.666664,18742,30028.309,39.452156,11,19056,48593.078,243.24324,176,2488,196,60.884506,6.2784634,5.3253675,980,472,12.756757,2.0058436,21.650482,13.120146,9.9890165,6.7049589,4.1453505,2.5092905,0.58514816,0.33641398,0.18847202,0.10642792,0.056785624,0.031366132,3513.0542,160.6371,4.6464419,516,1.0092419,8,4.2222223,2.125,1.8444444,1.7569444,1.2620407,0.75,0.61249685,0.44156635,0.23069277,0.20512821,0.079664573,0.037280701,0.032358672,0.027888007,0.018559424,0.010714286,0.011342534,0.009395029,0.005492685,0.43233144,21952,86.501297,158.13445,120.51879,0,0,21.277779,39,141,23,0,0,0,0,0,107,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3687.3394,3789.2095,3688.0322,5032.5547,5247.2129,2.0141339,1.9664588,2.0137568,1.4897479,1.4261643,16,8,1,1.6619159,27.088287,18.541224,17.613974,13.260204,9.4817972,6.6941996,26.838287,17.646885,16.203289,12.459341,9.0602026,6.402679,0.72535914,0.45248425,0.30572245,0.19776732,0.12411237,0.080033489,4.4897714,344.78891,32.020107,16.070967,13.14,13.907948,0.57911843,0.32049051,0.15274651,0.084655285,91.638885,0,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,37,39,24,25,3,2,0.66666669,1.5,48,-23,0.64864862,-1.9166666,0.083333336,678.19861,1.7809315,0,0,0,0,0,0,676.41766,83.585281,85.508636,147.98311,0,7.361351,4.6843634,0,0,0,349.07587,28.423664,42.655674,6.7790017,33.175568,0,42.899986,39.088078,191.06628,211.9548,33.920502,0,23.571255,0,24.663788,1305
+O(C)c1ccc([N+](=O)[O-])cc1CC(c1ccc(OC)cc1)c1nc([nH]c1)N,BACE_1308,0,,5.2441254,368.38651,2.8359001,3,2,7,27,0,1,3,116.3,67.001999,102.6002,46.654999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,8,1,0,0,0,7,0,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,0,0,1,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.1982002,0,2.1429999,0,0,26.826401,1.2222,0,0,0,13.0612,0,0,0,8.9692001,0,0,0,4.7586999,0,0,0,6.1746998,0,0,0,0,0,0,13.4438,15.4763,0,0,18.115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5991001,0,2.1429999,0,0,3.3533001,1.2222,0,0,0,1.8659,0,0,0,8.9692001,0,0,0,4.7586999,0,0,0,6.1746998,0,0,0,0,0,0,13.4438,7.7382002,0,0,18.115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,418,161,409,41,18.898424,1.862069,2.0136352,0.23003145,1817,5.1766381,25.436651,18,2.6719677,0.21928996,428.97668,102.50851,131.78929,60,7627,13994,22.510288,9,7636,25241,134.59259,89,1231,110,30.905285,4.1693816,2.4187887,522,251,9.2962961,1.3662552,15.00803,8.2752924,5.9937139,4.3915195,2.8883162,1.8100222,0.55585295,0.28535491,0.14984284,0.084452294,0.047349446,0.024459761,1495.8667,92.846153,3.3847802,180,0.85606468,6,3.3333333,1.5347222,1.5205555,1.1252778,0.73727888,0.60678858,0.44420823,0.27094907,0.094888277,0.20689656,0.083333336,0.03743225,0.038988605,0.027445799,0.016756339,0.014111361,0.013064948,0.012315867,0.008626207,0.45034504,6833,61.165684,102.50851,83.349899,0,0,15.5,30,116,0,0,0,0,0,0,45,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1430.6904,1431.5488,1430.9111,1811.017,1906.2371,2.1225455,2.1214786,2.1222811,1.7589462,1.6882032,12,6,1,1.6927999,19.38854,13.01157,11.512471,9.6376495,7.1072598,5.3514819,19.38854,13.01157,11.512471,9.6376495,7.1072598,4.9653993,0.71809411,0.44867483,0.28781179,0.18533942,0.11651246,0.071962304,3.7294757,229.72,21.702734,10.15625,8.9089823,8.1636448,0.57711643,0.34140208,0.17512581,0.10176727,67,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,29,17,17,3,3,1,1,31,-14,0.62962961,-1.6470588,0.17647059,445.19254,0,0,0,0,0,0,0,445.19254,29.953369,72.913025,56.084641,30.425825,14.660669,14.81474,4.988153,0,0,221.35211,25.27706,12.853045,9.4417677,0,47.400043,17.159994,52.356823,67.204422,169.33928,24.756088,19.40402,0,0,0,1308
+S1(=O)(=O)CC(Cc2cc(Cc3cc(ccc3)C)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1,BACE_1314,0,,5.2076082,508.69199,4.4587002,3,3,8,36,0,4,4,99.589996,81.417999,143.97681,67.641998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,5,0,0,11,4,0,0,0,7,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14.2077,0,11.9779,0,0,44.360001,6.7319999,0,0,0,18.760799,0,0,0,0,5.1127,0,0,0,0,0,0,0,0,0,0,0,0,32.9884,35.860802,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2586999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7358999,0,2.3956001,0,0,4.0327001,1.683,0,0,0,2.6801,0,0,0,0,5.1127,0,0,0,0,0,0,0,0,0,0,0,0,16.4942,17.930401,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.2586999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,401.02368,219,347.46155,56,25.254532,1.8540772,2.0168054,0.19898959,4492,7.1301589,33.198364,26,3.2317462,0.23305783,6418.3154,150.6864,197.9585,75.166664,19163,27731.154,44.395061,13,19939,41559.539,249.55556,176,2648,170,44.761013,5.8960409,5.0232148,1065,500,13.888889,2.3395061,21.691168,13.430507,11.452359,7.8982949,5.9806929,3.6662886,0.60253245,0.34437197,0.20450641,0.11615139,0.068743594,0.040288888,3695,256.89197,5.9440918,1296,1.0331159,10,4,3,2.5333333,1.2777778,0.97632653,0.7517361,0.62055933,0.43124998,0.23946536,0.25641027,0.071428575,0.053571429,0.049673203,0.02457265,0.018421255,0.0141837,0.012928319,0.009801136,0.005986634,0.5109905,23804,84.553993,150.6864,113.6973,0,0,18.527779,0,20,3,0,0,0,0,0,38,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3746.2903,3838.2146,3746.4915,4269.3667,4313.3755,1.5557841,1.5134045,1.5557098,1.3687955,1.357916,18,9,1,1.3016222,26.121668,17.945711,17.877697,13.43159,11.287889,8.1206875,25.871668,17.092157,16.591465,12.616816,10.25786,7.1951437,0.71865743,0.43826044,0.29627615,0.18554141,0.11790644,0.079067513,4.5627446,338.27307,29.481894,13.236393,12.490681,10.839831,0.59404761,0.32812917,0.16813391,0.097940624,80.972221,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,39,24,24,4,4,1,1,44,-20,0.66666669,-1.6666666,0.16666667,642.76428,1.7809315,0,0,0,0,0,0,640.98334,51.088856,109.10572,91.222099,0,15.87753,5.0651884,0,0,0,370.40488,34.805656,0,33.795429,0,0,100.47768,40.237988,191.39505,190.26529,10.746737,0,16.376654,0,24.663788,1314
+Brc1ccc(cc1C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,BACE_1322,0,,5.1611509,552.51428,5.0264001,2,3,9,35,0,2,3,65.940002,83.584999,137.62399,61.464001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,6,2,0,0,1,6,0,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19.2999,0,22.7253,0,0,21.9555,2.4588001,0,0,1.3633,12.3434,0,3.7751,0,0,5.7160001,0,5.8133001,0,0,0,0,0,0,0,0,0,0,18.035601,16.495199,0,0,0,0,34.805099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.8249998,0,3.2465,0,0,3.6593001,1.2294,0,0,1.3633,2.0572,0,1.8875,0,0,5.7160001,0,5.8133001,0,0,0,0,0,0,0,0,0,0,18.035601,16.495199,0,0,0,0,17.402599,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,182,432.06723,210,396.03705,56,23.057306,1.75,1.9324337,0.20825513,3816,6.4134455,31.833523,24,2.8099325,0.2112238,35642.863,148.05156,187.85388,75.75,15773,24633,34.744492,13,15823,37365.184,218.05714,154,2242,132,48.129971,5.7164979,2.3391881,827,400,11.428572,1.6163266,21.135256,12.445443,10.957437,7.0762296,5.2407331,3.0742276,0.60386443,0.33636332,0.20291549,0.10886507,0.063141368,0.036167383,3374.6667,162.88625,5.5127454,216,1.0090899,11,4.6666665,3.25,1.9466666,1.9583334,1.1616327,0.85590279,0.63189721,0.37437499,0.33435363,0.2972973,0.086419754,0.058035713,0.034152046,0.03560606,0.019688688,0.015561868,0.012895862,0.008706396,0.008154967,0.56836367,17703,82.69101,148.05156,110.44837,0,0,19.125,4,14,0,0,28,0,16,0,5,0,0,30,0,21,0,0,0,0,0,0,0,0,0,0,0,0,4,0,28,0,0,0,0,0,0,0,3298.5547,3325.314,3295.8525,3983.4131,4173.605,1.9296241,1.9176494,1.9306962,1.6120427,1.5429811,14,7,1,1.6798056,26.802753,16.969852,17.049158,12.303273,10.657666,6.6493111,25.802753,16.392504,16.307577,11.612229,9.8549166,6.2838597,0.73722154,0.44304061,0.30199215,0.17864968,0.11873394,0.073927768,4.2386169,327.99161,30.206669,13.144896,11.517276,11.344671,0.59577096,0.32368323,0.17172104,0.092956014,83.583336,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,37,18,18,3,3,1,1,33,-15,0.51428574,-1.6666666,0.16666667,665.04083,1.7809315,0,0,0,0,0,0,663.25995,83.956215,55.033691,68.80648,0,7.938765,11.743354,0,0,35.550434,402.0119,18.41943,24.717337,35.550434,0,0,74.577133,45.127148,305.06973,97.445267,23.302103,7.9801702,8.1883268,0,24.663788,1322
+O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)CCOC)ccc1)N,BACE_1333,0,,5.1045775,372.4613,2.076,4,1,6,27,0,1,3,97.019997,62.417999,102.3023,43.636002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,7,0,0,4,1,0,0,3,2,0,1,0,1,0,0,1,0,0,0,1,0,1,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7451,0,19.9359,0,0,14.9578,1.9477,0,0,4.2600999,4.5651002,0,0.3538,0,9.8071003,0,0,5.1817999,0,0,0,7.1844001,0,3.2104001,0,0,0,0,0,33.4133,7.9604998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8724999,0,2.848,0,0,3.7395,1.9477,0,0,1.42,2.2825999,0,0.3538,0,9.8071003,0,0,5.1817999,0,0,0,7.1844001,0,3.2104001,0,0,0,0,0,16.706699,7.9604998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,140,354,168,345,46,18.780642,1.8514286,2.0048702,0.23075163,1792,5.105413,25.401966,19,2.6999266,0.21970597,404.63318,104.61498,131.31886,59,7492,12003,24.11797,9,7436,18796,132.74074,89,1181,131,33.634109,6.2397084,2.2435312,576,275,10.185185,1.4513031,16.033022,9.5155802,7.3072672,5.5809135,4.025497,2.4123471,0.59381562,0.32812345,0.17822604,0.097910762,0.055143792,0.028050547,1490.2667,92.498566,3.7648959,180,0.98437035,6,3.7777779,3.1736112,1.7088889,1.0352777,0.75523806,0.45401078,0.3008472,0.14469135,0.10254259,0.20689656,0.09214092,0.068991549,0.036359336,0.021568287,0.01936508,0.015655544,0.013080313,0.007615334,0.007324471,0.48167291,6843,62.668453,104.61498,81.973061,0,0,15,24,75,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1515.4524,1516.7992,1515.7039,1905.8835,2004.5071,2.0581033,2.0563579,2.0577917,1.6736548,1.598255,13,7,0.85714287,1.7383022,19.440947,12.985236,11.489163,9.9038506,7.9225235,5.6371465,19.440947,12.985236,11.489163,9.9038506,7.9225235,5.4371624,0.72003508,0.44776678,0.28022349,0.17375176,0.10852772,0.067125462,3.6595292,236.30144,21.702734,9.6668653,7.0775046,7.7702742,0.57520044,0.3493847,0.19660425,0.11373677,62.416668,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,29,17,17,3,3,1,1,31,-14,0.62962961,-1.6470588,0.17647059,496.69232,0,0,0,0,0,0,0,496.69232,76.674385,28.498562,91.948837,0,12.353073,4.6843634,0,0,0,282.53311,10.004236,48.729717,16.228121,0.44725937,0,30.508081,27.297974,209.17912,104.67311,30.107586,3.556777,15.96034,0,0,1333
+O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N,BACE_1348,0,,5.031517,333.42679,3.2047999,2,0,3,25,0,3,4,58.689999,53.250999,98.728699,45.311001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,9,2,0,0,2,3,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.5283003,0,5.0351,0,0,34.069302,3.9531,0,0,3.1354001,7.9797001,0,1.0648,0,9.6358004,0,0,0,0,0,0,7.2202001,0,3.1122999,0,0,0,0,0,16.0263,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2641001,0,2.5176001,0,0,3.7855,1.9765,0,0,1.5677,2.6599,0,1.0648,0,9.6358004,0,0,0,0,0,0,7.2202001,0,3.1122999,0,0,0,0,0,16.0263,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,140,300,170,328,42,18.492958,1.9354838,2.0953453,0.23253953,1549,5.1633334,24.102064,23,2.7248895,0.24341322,295.12878,92.485222,120.04008,52.5,6867,10451,19.7568,10,7213,16493,123.92,90,848,85,20.022926,5.1997337,1.6378026,552,253,10.12,1.4944,14.645092,8.7507782,7.396884,5.5754042,3.8539541,2.6022136,0.58580369,0.31252778,0.17611629,0.099560782,0.053527143,0.03173431,1186,116.74515,4.1212087,648,0.93758333,6,3.6111112,2.6111112,1.4938889,0.78833336,0.57319725,0.41149378,0.22222222,0.19125,0.14018978,0.21428572,0.09259259,0.062169313,0.04268254,0.024635417,0.021229528,0.01645975,0.01010101,0.010065789,0.009345985,0.49422166,6107,57.344574,92.485222,73.730827,0,0,12.25,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1304.5714,1305.0513,1304.6488,1422.6025,1454.1342,1.5986743,1.5981545,1.5985917,1.484898,1.457842,13,7,0.85714287,1.3552585,17.604084,11.976982,11.466868,9.7331963,7.8102036,5.2050023,17.604084,11.976982,11.466868,9.2943649,7.8102036,5.1256204,0.70416331,0.42774937,0.27302068,0.17536537,0.10847505,0.064070255,3.6924784,215.28117,18.367348,8.3471403,6.5850339,6.1325927,0.59957141,0.36025667,0.19267926,0.10857502,53.25,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,21,21,4,4,1,1,38,-17,0.83999997,-1.6190476,0.19047619,413.38992,0,0,0,0,0,0,0,413.38992,41.438408,71.968628,45.990231,0,16.265728,0,0,0,0,237.72691,0,40.498199,0,0.44725937,0,77.219978,18.214956,147.97136,91.608055,20.071724,9.3782053,7.9801702,0,0,1348
+FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C,BACE_1355,0,,5,628.74469,5.8551002,4,4,9,45,0,3,4,96.43,111.335,159.3259,76.130997,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,11,3,0,0,1,7,0,2,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,1,1,2,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.494699,0,17.944401,0,0,42.747898,1.6311001,0,0,1.2119,16.9646,0,-2.0539,0,0,4.1360002,0,12.3863,0,0,0,0,0,0,0,0,0,0,18.187099,18.585899,17.9937,0,0,0,57.5382,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6237001,0,2.5634999,0,0,3.8862,0.54369998,0,0,1.2119,2.4235001,0,-1.027,0,0,4.1360002,0,6.1932001,0,0,0,0,0,0,0,0,0,0,18.187099,18.585899,8.9968996,0,0,0,19.179399,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,232,639,265,565,72,30.799709,1.8243244,1.9826572,0.18018834,7396,7.4707069,38.89156,29,3.0666823,0.18990704,186408.73,213.17741,260.07483,100,31003,50652,47.184196,15,31884,84236,328.71112,224,4712,224,73.24736,6.611135,5.8087149,1279,610,13.555555,1.8716049,26.415854,15.411875,12.698952,7.9476666,5.4732251,3.378932,0.58701897,0.32108071,0.18674928,0.098119341,0.054190349,0.030717563,5833.9849,327.0383,5.5440898,3168,0.96324217,12,4.8888888,3.4375,2.6755555,2.2291667,1.7093878,0.80555558,0.97052157,0.54250002,0.42158961,0.25,0.071895428,0.047743056,0.035204679,0.02718496,0.019648135,0.008852259,0.012285083,0.007138158,0.006387721,0.47995174,39045,111.07864,213.17741,134.80977,0,0,26,18,67,0,0,66,0,0,0,45,0,0,117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,6324.0479,6332.0967,6320.5313,8160.7456,8658.3887,1.7257495,1.7236867,1.7264038,1.3511407,1.2771938,17,9,0.8888889,1.4813638,32.614307,21.328869,20.603687,14.975939,12.151373,8.5756159,32.614307,21.328869,20.603687,14.975939,12.151373,8.5756159,0.72476244,0.44435143,0.30299541,0.18488812,0.12031063,0.077960141,4.9531732,471.25485,37.63895,17.470747,14.859878,14.612903,0.58679897,0.31994608,0.16494368,0.093544573,111.33334,0,0,0,3,0,0,0,0,0,0,0,0,0,1,0,0,0,0,45,48,28,30,4,2,0.5,2,58,-28,0.62222224,-2,0.071428575,816.62933,1.7809315,0,0,0,0,0,0,814.84839,93.451935,103.47007,95.336876,9.7519655,66.997986,9.7495518,0,0,0,437.87094,38.175629,24.717337,6.7790017,54.055416,0,73.817162,64.933395,226.68213,246.41284,38.471451,0,16.199762,0,26.385181,1355
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CO)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,BACE_1356,0,,5,649.70258,2.3062,7,4,15,45,0,5,3,162.88,125.752,162.4838,73.830002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,11,4,0,0,2,7,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,2,4,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.0148,0,4.8776999,0,0,34.163601,3.1370001,0,0,1.4874001,7.9182,0,0,0,0,0,0,10.8089,0,0,0,0,0,2.8182001,0,0,0,0,32.184898,68.179398,17.1231,0,0,0,33.604698,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0141001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.7537,0,1.6259,0,0,3.1057999,0.78430003,0,0,0.74370003,1.1312,0,0,0,0,0,0,5.4045,0,0,0,0,0,2.8182001,0,0,0,0,16.092501,17.0448,8.5615997,0,0,0,16.802299,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0141001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226,716.02368,258,556.76923,70,29.243515,1.7363344,1.9152648,0.18492056,7690,7.7676768,39.209709,26,3.2043931,0.19705515,4366826.5,207.27831,261.6102,101.16666,31431,56736.152,59.283951,16,31529,102062.62,341.77777,232,4940,251,95.408737,6.5779586,5.527729,1305,637,14.155556,2.0839505,25.53574,14.553382,11.181417,7.47967,4.5078497,2.5110435,0.56746089,0.30964643,0.1694154,0.094679371,0.047955848,0.025622893,6947.6665,262.41815,5.7174726,216,0.92893928,12.5,5.5555558,3.4375,2.8977778,2.0763888,1.3069388,1.1875,0.91635174,0.79312497,0.65258646,0.26595744,0.084175088,0.049107142,0.041996777,0.028838735,0.017196562,0.01484375,0.011312984,0.009555723,0.008260588,0.52298421,41903,107.46674,207.27831,144.80817,0,0,27.527779,16,153,13,0,64,0,0,0,221,55,0,166,0,0,0,0,0,26,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,6190.1367,6319.0317,6188.4238,8763.0938,9252.043,2.1460152,2.1054516,2.1463151,1.5361968,1.4570353,18,9,1,1.734616,33.560825,22.103304,21.370489,16.059046,12.040025,7.8391995,33.310825,21.208965,19.959806,15.258182,11.618429,7.5476794,0.74024057,0.45125461,0.3024213,0.19314153,0.12360031,0.077017136,4.9863257,452.07043,39.817539,18.955326,16.093588,16.77232,0.58738095,0.33234113,0.16141653,0.084777102,125.30556,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,47,18,18,3,3,1,1,33,-15,0.40000001,-1.6666666,0.16666667,770.72266,0,0,0,0,0,0,0,770.72266,78.106796,127.88712,131.50764,9.7519655,7.361351,21.1099,0,0,35.550434,359.44745,53.033195,35.876671,49.108437,33.175568,0,42.899986,38.691971,185.45201,269.06299,31.662231,0,31.759581,0,0,1356
+O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N,BACE_1370,0,,5,296.36359,2.4245999,3,0,3,22,0,1,3,56.84,46.584999,86.696999,40.417,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,8,0,0,0,1,4,0,1,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9022002,0,4.4727998,0,0,28.9986,0,0,0,2.0485001,9.0874996,0,0.42609999,0,9.5284004,0,0,0,0,0,0,6.6725001,0,0,0,0,0,0,0,0,16.290199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9511001,0,2.2363999,0,0,3.6248,0,0,0,2.0485001,2.2718999,0,0.42609999,0,9.5284004,0,0,0,0,0,0,6.6725001,0,0,0,0,0,0,0,0,8.1450996,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,116,284,136,298,35,15.890269,1.9270073,2.0591328,0.2508617,1054,4.5627704,21.386803,17,2.5337713,0.24242425,50.049976,76.877853,99.971756,47,4566,7234,15.256198,7,4638,11385,95.818184,70,568,68,15.630133,2.3654838,1.9611012,404,190,8.636364,1.3057852,12.874076,7.3373485,5.4972467,3.8995447,2.6543572,1.4080416,0.58518529,0.30572283,0.16168372,0.08862602,0.047399234,0.025600757,802.16669,60.625446,3.3722022,216,0.91716856,5.5,2.8888888,1.5625,1.1155555,0.84722221,0.32653061,0.28125,0.1718317,0.079999998,0.049484745,0.22916667,0.084967323,0.044642858,0.035985664,0.030257937,0.013605442,0.0140625,0.010739481,0.007272727,0.008247457,0.47070059,3663,48.81876,76.877853,66.264305,0,0,11.5,2,24,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,806.66669,807.14087,806.79535,1013.4465,1060.0303,2.1043172,2.1032138,2.1040232,1.728024,1.6620604,11,6,0.83333331,1.6102234,15.57914,10.604303,9.6801233,8.0273428,6.6455607,4.0716486,15.57914,10.604303,9.6801233,8.0273428,6.6455607,4.0716486,0.7081427,0.44184598,0.28470948,0.18243961,0.11867072,0.074029975,3.3570662,174.09636,16.84375,7.2664361,6.2040815,5.563365,0.58176404,0.34310886,0.1825629,0.099343076,46.583332,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,24,18,18,3,3,1,1,33,-15,0.81818181,-1.6666666,0.16666667,376.51611,0,0,0,0,0,0,0,376.51611,46.854004,68.639977,37.416058,6.6034875,16.265728,5.0651884,0,0,0,195.67168,19.756201,12.853045,9.7068186,0,0,42.899986,39.95837,74.291428,160.12703,20.071724,-3.1484778,0,0,0,1370
+S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC(C)C)ccc1)C,BACE_1381,0,,4.9507818,462.60049,1.8989,2,1,6,32,0,4,4,71.459999,74.167999,122.0374,55.917999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,6,0,0,8,2,0,0,0,4,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,2,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.0125,0,17.2796,0,0,28.9998,4.7070999,0,0,0,8.1969004,0,1.1445,0,0,0,0,5.1869998,0,0,4,0,0,3.4182999,0,0,0,0,0,33.544399,9.2749004,0,0,0,17.459499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9590001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.0042,0,2.8799,0,0,3.625,2.3534999,0,0,0,2.0492001,0,1.1445,0,0,0,0,5.1869998,0,0,4,0,0,3.4182999,0,0,0,0,0,16.7722,9.2749004,0,0,0,17.459499,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9590001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174,411.02368,206,332.23077,53,22.651842,1.8640777,2.0296636,0.21011074,3104,6.2580647,29.834694,26,3.0786269,0.23173209,1500.6469,131.6443,167.83092,68.666664,13280,20317,34.4375,12,13716,31761.846,194,142,1664,154,42.398121,5.9558063,5.4872155,856,400,12.5,1.96875,19.273172,11.830957,10.174313,7.0862622,5.3686938,3.64326,0.60228664,0.33802736,0.19565985,0.1057651,0.059652153,0.035031345,2381.3667,185.35637,4.6718926,1080,1.0140821,9.5,4.2222223,3.5416667,2.383889,1.3994445,1.0465759,0.484375,0.39532942,0.26594135,0.20600142,0.27142859,0.081196584,0.0668239,0.044979036,0.026404612,0.021803666,0.014246323,0.013632049,0.008864712,0.007103497,0.54937947,14763,76.46109,131.6443,103.54109,0,0,17.277779,11,44,7,0,18,0,0,0,24,12,0,25,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2517.7903,2583.1853,2517.2322,3550.7117,3728.8352,1.6679226,1.6249461,1.6680989,1.1969112,1.1412569,16,8,1,1.3649467,23.18251,16.004221,16.220993,12.519843,10.876721,8.176219,22.93251,15.183107,14.9462,11.44327,9.7469568,6.8516254,0.71664095,0.43380308,0.28742695,0.17079507,0.10829952,0.069208339,4.1585407,300.86942,25.531593,10.594411,9.5526972,8.4528809,0.59641278,0.33156934,0.18233031,0.10843674,73.722221,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,35,22,23,4,3,0.75,1.3333334,43,-20,0.6875,-1.8181819,0.13636364,572.18921,-3.4995475,0,0,0,0,0,0,575.68872,66.542725,65.761696,56.163185,9.7519655,2.646255,15.429726,0,0,17.775217,338.11841,6.252418,0,17.775217,39.507309,-0.61986178,46.35144,51.79871,198.00978,176.51683,21.89237,0,2.3730702,0,12.331894,1381
+O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC,BACE_1394,0,,4.8096681,605.74432,2.8629,6,4,16,44,3,3,4,133.81,100.335,166.0946,72.438004,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,6,0,0,10,4,0,0,7,2,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.0298,0,14.7051,0,0,37.936298,6.7818999,0,0,13.312,5.3200002,0,0,0,0,5.3860002,0,11.4054,0,0,0,0,0,3.9964001,0,0,0,0,18.1134,55.140202,16.93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5074,0,2.4509001,0,0,3.7936001,1.6955,0,0,1.9017,2.6600001,0,0,0,0,5.3860002,0,5.7027001,0,0,0,0,0,3.9964001,0,0,0,0,18.1134,18.3801,8.4650002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,222,573,258,550,69,30.62981,1.8591549,2.0059786,0.1806874,7119,7.5253701,38.539959,26,3.2301123,0.19575872,38829.988,202.76157,253.20723,96,30006,46960,62.462811,14,31034,75320,323.59091,214,4822,266,57.766338,7.0867219,2.1689873,1284,608,13.818182,2.2809918,26.04567,15.360029,11.462344,8.3155537,5.910007,3.2604957,0.59194702,0.32680914,0.17909913,0.10140919,0.05682699,0.029640868,6387,365.91354,5.2305017,648,0.98042738,8,4.7222223,3.7222223,2.883889,2.0763888,1.4947846,1.1232284,0.9503811,0.64999998,0.47964287,0.17021276,0.077413477,0.053945251,0.039505325,0.027685186,0.018684806,0.013697908,0.011590013,0.008125,0.006661707,0.42085972,37854,105.83481,202.76157,133.20428,0,0,24.5,36,142,0,0,0,0,0,0,106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6086.1963,6093.3418,6087.6709,8600.5967,9272.4854,1.7130995,1.711079,1.7126939,1.2268662,1.1407611,18,9,1,1.4703804,31.639254,21.18878,18.648491,15.195301,12.661152,8.0268002,31.639254,21.18878,18.648491,14.620386,12.661152,7.9434667,0.71907395,0.4508251,0.29138267,0.18506819,0.12174185,0.072875842,5.0775542,448.56985,36.829334,20.384842,15.190927,17.062731,0.57372838,0.33751193,0.18287687,0.096815333,101.83334,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,47,21,21,4,4,1,1,38,-17,0.47727272,-1.6190476,0.19047619,809.26685,6.2302933,0,0,0,0,0,0,803.03656,93.00341,112.40179,142.26605,19.958273,5.29251,0,0,0,0,436.34482,28.171394,66.045547,6.7790017,0,8.9358959,96.105698,44.785591,229.33034,242.3485,20.13299,10.035862,23.571255,8.3609953,24.663788,1394
+n1cc(cnc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)c1ccccc1,BACE_1402,0,,4.7447276,355.43561,3.4266,4,0,4,27,0,1,4,76.519997,56.584999,106.9769,50.494999,0,0,0,0,0,0,0,1,0,0,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1,0,0,2,4,0,1,0,1,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.1513004,0,0,0,0,41.193298,1.7668,0,0,4.026,8.6315002,0,0.092,0,9.8256998,0,0,0,0,0,0,13.984,11.032,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5756001,0,0,0,0,3.4328001,1.7668,0,0,2.013,2.1579001,0,0.092,0,9.8256998,0,0,0,0,0,0,6.9920001,5.5159998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,146,340,176,384,46,20.166935,1.98773,2.1104972,0.22267941,1704,4.854701,25.16972,22,2.509362,0.20583922,88.910065,107.10725,130.05817,56.5,7469,11732,22.098766,9,7777,18781,126.22222,83,1167,99,17.718103,2.2785723,2.11449,515,238,8.8148146,1.2565157,15.371758,8.9686747,6.8949847,4.7091579,3.272238,1.9235154,0.56932437,0.29895583,0.16034849,0.078485966,0.041951768,0.020682961,1308.8,119.77481,3.0125918,1080,0.89686745,5.5,3.7777779,2.2916667,1.47,1.2783333,0.71605444,0.45316043,0.26758945,0.11594136,0.065911643,0.18333334,0.087855294,0.04981884,0.031276595,0.027198581,0.016273964,0.012587789,0.00991072,0.006441187,0.006591164,0.4246963,6072,64.59156,107.10725,80.644424,0,0,13.25,55,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1320.5714,1321.3782,1320.6915,1501.5697,1551.6,1.9864662,1.9852629,1.986287,1.752269,1.6979378,11,6,0.83333331,1.5426525,18.85516,13.09899,11.8832,10.167505,8.4946003,5.8819342,18.85516,13.09899,11.8832,10.167505,8.4946003,5.6261911,0.69833928,0.43663302,0.27635348,0.16945842,0.10890514,0.063933991,3.7205977,247.27597,20.280001,8.7885342,7.0775046,6.6011658,0.58196652,0.35041934,0.20092401,0.11779641,56.583332,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,30,23,23,4,4,1,1,42,-19,0.85185188,-1.6521739,0.17391305,425.77731,0,0,0,0,0,0,0,425.77731,31.772455,82.233261,78.293121,18.03437,28.618801,13.263793,0,0,0,173.56151,0,12.853045,38.297173,0,0,89.251427,8.8442869,105.79472,123.397,51.149063,0,-3.8094199,0,0,1402
+O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N,BACE_1403,0,,4.7447276,257.3309,1.6864001,2,0,2,19,0,3,3,58.689999,41.917,73.592499,32.387001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,5,2,0,0,2,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8.4181004,0,4.9919,0,0,18.762699,3.9625001,0,0,3.0739999,2.8311999,0,1.0728,0,9.4524002,0,0,0,0,0,0,7.0560999,0,3.0632,0,0,0,0,0,15.6415,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.2090001,0,2.4960001,0,0,3.7525001,1.9813,0,0,1.5369999,2.8311999,0,1.0728,0,9.4524002,0,0,0,0,0,0,7.0560999,0,3.0632,0,0,0,0,0,15.6415,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106,232,129,246,31,13.523146,1.8536586,2.0375426,0.27193251,697,4.0760236,18.700747,18,2.4392681,0.25176781,137.74977,62.405556,81.255836,40.5,3075,4761,12.387812,8,3094,7265,73.368423,52,406,51,17.78688,4.9606104,1.6030447,316,148,7.7894735,1.1911358,11.335691,6.6794105,5.8160791,4.3812265,2.9747155,2.0778282,0.59661531,0.31806716,0.18175247,0.10431492,0.056126706,0.034062754,534.66669,46.479317,3.0705142,108,0.95420152,5,2.9444444,2.3611112,1.3966666,0.53833336,0.32086167,0.2638889,0.12345679,0.061249997,0.012345679,0.23809524,0.10153257,0.076164871,0.058194444,0.026916666,0.020053854,0.018849207,0.012345679,0.01225,0.012345679,0.56440252,2202,41.235641,62.405556,55.932869,0,0,9.75,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,605.17859,605.52936,605.23529,691.66492,714.75061,1.8534461,1.8524268,1.8532839,1.6418471,1.5945951,10,5,1,1.6277069,13.620955,9.0106554,8.7801027,7.3112011,5.6831312,3.747736,13.620955,9.0106554,8.7801027,6.8723688,5.6831312,3.6683543,0.71689242,0.42907885,0.27437821,0.17621459,0.10722889,0.062175497,3.0964167,144.55112,13.959184,6.1854935,4.7950053,4.5444441,0.60419798,0.36313102,0.19207153,0.11008675,41.916668,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19,21,15,15,3,3,1,1,27,-12,0.78947371,-1.6,0.2,332.10864,0,0,0,0,0,0,0,332.10864,41.438408,37.648636,45.990231,0,12.353073,0,0,0,0,194.67828,0,40.498199,0,0.44725937,0,42.899986,14.302302,147.97136,48.559429,20.071724,9.3782053,7.9801702,0,0,1403
+Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1,BACE_1408,0,,4.7033348,308.1738,3.2030001,2,1,3,18,0,0,2,60.91,42.084999,75.994301,34.167,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,0,5,0,0,0,1,4,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5683,0,4.6457,0,0,16.623501,0,0,0,0.82840002,7.6451998,0,0,0,8.8072004,0,0,0,0,0,0,0,5.9436998,0,0,2.6559999,0,0,0,14.2031,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5683,0,2.3229001,0,0,3.3247001,0,0,0,0.82840002,1.9112999,0,0,0,8.8072004,0,0,0,0,0,0,0,5.9436998,0,0,2.6559999,0,0,0,14.2031,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,90,229.06721,102,232.03703,25,12.136851,1.8,1.9625988,0.28704301,665,4.346405,18.225235,12,2.4410686,0.28642815,99.156441,54.698414,77.158524,38.25,2814,4528.1851,11.432098,6,2755,6823.9629,73.888885,55,340,42,16.426746,4.5615544,1.7854239,299,145,8.0555553,1.1728395,10.058955,5.6292467,4.1328526,2.7813172,1.699615,0.91224438,0.55883086,0.29627612,0.15895587,0.089719906,0.047211528,0.029427238,536.16669,25.179562,3.830703,36,0.8888284,4.5,2,1.25,1.0666666,0.2361111,0.28571427,0.2361111,0.18518518,0.096874997,0.012345679,0.23684211,0.07692308,0.050000001,0.059259258,0.01686508,0.020408163,0.015740741,0.015432099,0.012109375,0.00617284,0.50357991,2253,36.316521,54.698414,61.619164,0,0,9.375,6,10,0,0,0,0,25,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,502.33691,514.26947,502.03348,596.43085,616.59656,2.2576084,2.2199333,2.2585471,1.9381223,1.8800746,10,5,1,1.7295197,14.120955,9.1359005,8.6827641,6.7579122,5.2044115,3.0362298,13.120955,8.5585508,7.8662677,6.2335348,4.666954,2.6826763,0.72894198,0.45045003,0.30254877,0.20108177,0.12963761,0.08653795,3.033272,119.94553,15.173649,6.9802146,6.6849518,5.8841848,0.58544976,0.33066967,0.15932223,0.080542974,42.083332,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,19,12,12,2,2,1,1,22,-10,0.66666669,-1.6666666,0.16666667,308.98349,0,0,0,0,0,0,0,308.98349,20.646381,62.657139,47.451828,0,2.3453395,0.38300547,4.988153,0,0,170.51164,0,30.490465,9.4417677,0,0,47.7906,28.134899,102.97098,53.810783,20.071724,9.3681593,0,6.9041042,0,1408
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)CN1C(=O)C)C,BACE_1409,0,,4.6989698,323.38889,1.7056,3,0,3,24,0,1,3,67.919998,54.251999,93.2444,43.051998,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,8,0,0,0,2,4,0,1,0,1,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.6082,0,1.8868001,0,0,28.9195,0,0,0,3.0802,8.9841003,0,0.41420001,0,9.4675999,0,0,0,0,0,0,6.7186999,0,3.4549,0,0,0,0,0,15.5931,7.6638999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8694,0,1.8868001,0,0,3.6149001,0,0,0,1.5401,2.2460001,0,0.41420001,0,9.4675999,0,0,0,0,0,0,6.7186999,0,3.4549,0,0,0,0,0,15.5931,7.6638999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128,322,153,336,40,16.701199,1.8343949,2.0054798,0.2446956,1302,4.7173915,22.905161,19,2.5341592,0.2284908,370.8652,88.317963,112.03352,51.5,5541,9108,17.375,9,5547,14739,108.5,77,756,82,20.681746,4.9994502,2.0230224,443,211,8.791667,1.3263888,14.114183,7.8121142,6.0418849,4.3996372,2.9841444,1.7135773,0.58809096,0.30046594,0.15899697,0.086267397,0.046627257,0.023799684,1027.9333,71.466255,3.4840024,180,0.90139782,6.5,3.5555556,2.4444444,1.6022222,0.88555557,0.47020409,0.44621599,0.23256016,0.15906635,0.10662381,0.25,0.093567252,0.061111111,0.041082621,0.026045751,0.016793003,0.018592333,0.011628008,0.010604423,0.01184709,0.52942449,4628,54.788456,88.317963,71.491653,0,0,12.75,7,37,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1014.494,1015.3062,1014.6542,1264.6196,1326.6027,2.1574788,2.1558783,2.1571777,1.7789934,1.7048292,11,6,0.83333331,1.6827792,17.319626,11.435707,10.725895,8.8111649,7.2442074,5.1011553,17.319626,11.435707,10.725895,8.8111649,7.2442074,4.8454123,0.72165108,0.43983489,0.28226039,0.17276795,0.11319074,0.07231959,3.4254808,200.6709,18.781065,7.7091413,6.3525,6.0327454,0.58976519,0.35505056,0.19745632,0.1101265,54.25,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,26,17,17,3,3,1,1,31,-14,0.70833331,-1.6470588,0.17647059,408.91229,0,0,0,0,0,0,0,408.91229,52.754383,68.639977,53.33033,6.2275829,16.265728,5.0651884,0,0,0,206.62912,9.7519655,30.791382,10.411777,0,0,42.899986,42.604626,88.458977,159.46608,16.547342,0,7.9801702,0,0,1409
+S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C(=O)NOCc2ccccc2)=C1C)c1ccccc1)C,BACE_1414,0,,4.6695862,659.81482,2.8894999,5,4,14,47,3,4,5,150.03,109.752,178.8315,81.137001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,4,0,0,15,4,0,0,6,3,0,0,0,0,1,0,2,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11.8819,0,10.5908,0,0,56.209702,5.9520998,0,0,9.8493996,7.5386,0,0,0,0,5.3269,0,11.1444,0,0,0,0,0,3.0927999,0,0,0,0,18.1516,73.841499,8.5431995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0996001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9605999,0,2.6477001,0,0,3.7472999,1.488,0,0,1.6416,2.5129001,0,0,0,0,5.3269,0,5.5721998,0,0,0,0,0,3.0927999,0,0,0,0,18.1516,18.4604,8.5431995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-3.0996001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,246,609.02368,289,541.76923,77,33.402397,1.8862876,2.035394,0.17302592,7879,7.2886214,40.080101,32,3.1198168,0.17636709,36872.539,232.08006,272.15421,100.66666,33723,52070.152,61.388863,16,35428,83953.844,335.27658,218,5512,290,70.468063,7.5091977,5.8058057,1362,636,13.531915,2.3331823,27.225315,16.508911,12.890845,9.1416721,6.8375859,3.8786967,0.57926202,0.32370415,0.17903952,0.098297551,0.054700688,0.028106498,6958.6665,493.68008,4.9112916,3888,0.97111243,9,4.9444447,4.2847223,3.5549998,3.0625,1.5592743,1.4496174,1.1564783,0.89249998,0.54728496,0.17647059,0.071658619,0.055645742,0.040862069,0.032579787,0.015287003,0.015421461,0.0116816,0.009015151,0.005884784,0.42862201,40288,119.2491,232.08006,149.71399,0,0,25.277779,36,134,20,0,0,0,0,0,98,26,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6567.9019,6701.0298,6569.1289,9055.1396,9570.46,1.6646043,1.6307257,1.6643009,1.2214503,1.1587672,18,9,1,1.3930519,33.803467,23.43507,22.2129,17.153202,15.154972,9.708868,33.553467,22.540733,20.86322,15.815396,14.255186,9.1332121,0.71390355,0.44197515,0.28976694,0.17572662,0.11404148,0.066665784,5.1474519,521.73694,38.724434,19.929947,15.330968,16.420763,0.58373863,0.33726144,0.18836235,0.10546914,110.80556,1,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,51,27,27,5,5,1,1,49,-22,0.57446808,-1.6296296,0.18518518,803.50201,6.2302933,0,0,0,0,0,0,797.27173,67.056595,155.53194,149.76215,9.7590485,7.938765,0,0,0,0,413.45352,18.41943,47.659954,6.7790017,32.91787,8.9358959,128.69997,32.144463,201.15463,248.15675,20.363148,10.035862,23.571255,0,24.663788,1414
+Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1,BACE_1434,0,,4.5670309,593.7287,4.8945999,5,3,15,43,3,3,3,107.97,105.002,169.4913,70.746002,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,5,0,0,9,4,0,0,7,3,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,1,3,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27.219,0,12.4928,0,0,32.125198,5.0468998,0,0,14.7771,5.5588999,0,0,0,0,0,0,12.266,0,0,0,0,0,4.1259999,0,0,0,0,17.8388,55.638901,8.7769003,0,0,0,17.447901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5365,0,2.4986,0,0,3.5695,1.2617,0,0,2.1110001,1.853,0,0,0,0,0,0,6.1329999,0,0,0,0,0,4.1259999,0,0,0,0,17.8388,18.546301,8.7769003,0,0,0,17.447901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,214,578,247,540,69,28.262686,1.755102,1.929521,0.18810195,6476,7.1716499,37.497799,24,3.044349,0.19008304,1285862.3,198.94576,244.49713,94,26454,43554,52.902111,15,26447,71114,301.20929,203,4223,221,65.629494,7.1748385,2.3720152,1168,570,13.255814,1.7620336,25.946472,14.841443,11.248651,7.5612192,5.6179786,3.2852983,0.60340631,0.32980984,0.18142985,0.096938707,0.05454348,0.029866347,5818.6665,229.76819,5.2231617,216,0.98942953,9.5,4.4444447,4.0625,3.3999999,2.3055556,1.4261224,1.0486112,0.97808015,0.57875001,0.47484949,0.21111111,0.071684591,0.058876812,0.04473684,0.029558405,0.01760645,0.013273559,0.012702339,0.007234375,0.006783564,0.46678448,32700,104.11105,198.94576,127.91673,0,0,24.5,16,87,0,0,24,0,0,0,70,0,0,61,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5556.0356,5562.8486,5555.6694,7301.7329,7759.2207,2.1061537,2.1036093,2.1061275,1.6159739,1.5235546,17,9,0.8888889,1.8150082,31.681068,20.42083,18.608999,14.06625,12.243658,8.0280561,31.681068,20.42083,18.608999,14.06625,12.243658,8.0280561,0.73676908,0.45379624,0.30014515,0.18033653,0.11887046,0.072982334,4.7680521,435.71521,37.39954,18.323244,14.07748,15.936765,0.57630122,0.32748377,0.1856855,0.10268038,105,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,45,18,18,3,3,1,1,33,-15,0.41860464,-1.6666666,0.16666667,802.2229,0,0,0,0,0,0,0,802.2229,94.048744,109.47515,104.90652,15.508912,2.646255,10.364537,0,0,17.775217,447.49756,26.390463,67.820267,17.775217,0,0,66.235069,95.309944,316.58203,153.80899,28.406742,5.6533551,15.87979,8.3609953,0,1434
+O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C(C)C)C)C=1C)C)Cc1ccccc1,BACE_1437,0,,4.5497508,617.7981,3.6004,5,3,15,45,3,3,4,115.79,100.168,173.79041,75.471001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,5,0,0,10,5,0,0,7,2,0,0,0,0,1,0,1,0,0,0,0,0,2,0,0,0,0,1,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28.546301,0,13.1816,0,0,38.533798,8.9552002,0,0,14.7871,5.4144001,0,0,0,0,5.4415002,0,6.5640998,0,0,0,0,0,8.5738001,0,0,0,0,18.314699,57.6469,8.9665003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7577,0,2.6363001,0,0,3.8534,1.791,0,0,2.1124001,2.7072001,0,0,0,0,5.4415002,0,6.5640998,0,0,0,0,0,4.2869,0,0,0,0,18.314699,19.215599,8.9665003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,230,553,269,542,73,30.747593,1.8120805,1.9803624,0.18034099,7345,7.4191918,38.995369,28,3.1116397,0.18752682,433897.53,212.02983,259.41272,97,30842,46435,61.140739,16,31761,71368,326.44446,215,5015,251,56.891167,7.2150884,2.1979446,1253,596,13.244445,2.0276544,27.45488,15.993843,12.611986,9.1258945,6.0592809,3.3936706,0.61010844,0.33320507,0.18823859,0.10611505,0.05716303,0.030032482,6579.6665,368.83932,4.8580298,648,0.99961519,9,5.6111112,3.8472223,2.9638889,2.1875,1.6188662,1.335034,1.1232206,0.66125,0.5210672,0.1875,0.087673612,0.052701674,0.039518517,0.028044872,0.018824026,0.014833711,0.012620457,0.007779412,0.007137907,0.44949627,38139,109.93228,212.02983,134.07234,0,0,24.5,37,119,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6322.4287,6329.4067,6323.8037,8469.4883,9001.7129,1.7621511,1.7601891,1.7617702,1.3204844,1.2432272,17,9,0.8888889,1.5201166,32.672634,21.472141,19.481508,16.090797,12.656995,8.0789499,32.672634,21.472141,19.481508,15.515882,12.656995,7.9956164,0.72605854,0.44733629,0.2907688,0.18693833,0.1194056,0.071389437,5.0467391,469.79361,37.8125,19.862305,14.564834,16.689854,0.58626986,0.34689164,0.17608392,0.091984682,101.66666,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,45,48,21,21,4,4,1,1,38,-17,0.46666667,-1.6190476,0.19047619,850.39514,6.2302933,0,0,0,0,0,0,844.16486,101.16366,112.40179,120.44691,19.958273,5.29251,0,0,0,0,491.13202,28.171394,61.041267,0.7049579,0,0,96.105698,67.409042,306.63745,213.59634,20.13299,0,23.859961,8.0722885,24.663788,1437
+Clc1ccc(nc1)C(=O)Nc1cc([C@@]2(N=C(N)C(=O)N(C2)C)C)c(F)cc1,BACE_1447,0,,4.5228786,389.81131,1.5252,4,1,3,27,1,1,3,100.68,72.696999,97.650902,44.478001,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,6,0,0,0,3,5,0,1,0,1,0,0,1,0,0,0,1,1,1,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.7261,0,1.7507,0,0,16.1509,0,0,0,1.8273,5.4865999,0,0.1089,0,8.8929996,0,0,4.3469,0,0,0,6.1560001,5.1296,3.0936999,0,0,0,0,0,29.335699,0,0,0,0,17.7537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8348999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.8629999,0,1.7507,0,0,2.6918001,0,0,0,0.60909998,1.0973001,0,0.1089,0,8.8929996,0,0,4.3469,0,0,0,6.1560001,5.1296,3.0936999,0,0,0,0,0,14.6679,0,0,0,0,17.7537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.8348999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,144,425.60495,170,411.11111,46,18.205276,1.7704918,1.9625988,0.23436964,1902,5.4188032,25.720476,21,2.8652744,0.23581415,2702.9812,102.95145,133.06949,60.333332,8047,14295.556,23.135803,11,8131,25218.666,140.88889,101,1077,113,44.550598,6.5022259,2.3233268,613,292,10.814815,1.5528121,14.662625,8.0319014,6.4425197,4.2425776,2.9446237,1.4844688,0.54306018,0.2769621,0.14982603,0.077137768,0.042675707,0.020908011,1508.6666,93.640625,4.3431811,216,0.83088636,8,4.6666665,2.75,2.0888889,1.1111112,0.71102041,0.53819442,0.33232552,0.205625,0.21865116,0.27586207,0.10852713,0.059782609,0.050948508,0.030864198,0.020912364,0.017939815,0.01329302,0.008940217,0.012147286,0.58706993,7802,62.078648,102.95145,83.540749,0,0,15.416667,56,56,0,0,28,45,0,0,10,0,0,14,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,11,0,0,0,0,0,0,0,0,1469.6289,1483.1759,1468.6257,1927.0804,2048.6025,2.0615017,2.04793,2.0625114,1.5952059,1.5043819,14,7,1,1.6027627,20.26722,12.980871,12.780005,10.430337,8.1241198,5.3607149,19.76722,12.692196,12.371756,10.141662,7.9574528,5.1466389,0.73211926,0.43766195,0.28771526,0.18439385,0.11532541,0.072487868,3.6837189,231.58069,22.090588,9.0406942,7.2987685,7.3968239,0.60449737,0.35395294,0.17537777,0.096129291,72.694443,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,27,29,18,18,3,3,1,1,33,-15,0.66666669,-1.6666666,0.16666667,421.55878,0,0,0,0,0,0,0,421.55878,49.164135,37.363598,108.6225,10.921895,12.353073,12.281507,4.6994457,0,17.775217,168.3774,0,58.436535,34.443245,0,0,26.907076,65.523445,112.37342,66.489906,34.950817,7.0513902,0,15.382927,0,1447
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N,BACE_1467,0,,4.3851027,372.8718,3.194,4,1,3,25,0,2,4,105.67,56.528999,99.469803,45.358002,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,7,1,0,0,2,4,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9959998,0,0,22.0741,1.9312,0,0,2.3389001,6.5830998,0,0.87360001,0,9.2805996,0,0,4.5904999,0,0,0,6.7007999,5.2357001,0,0,0,0,0,0,14.7207,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.8415999,0,0,0,0,0,6.8849001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.6652999,0,0,3.1533999,1.9312,0,0,1.1695,1.6458,0,0.87360001,0,9.2805996,0,0,4.5904999,0,0,0,6.7007999,5.2357001,0,0,0,0,0,0,14.7207,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.8415999,0,0,0,0,0,6.8849001,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,308.04938,166,329.11111,41,18.780642,1.986755,2.1195962,0.23075163,1579,5.2633333,24.223698,22,2.7590795,0.24858488,64.311737,91.599419,120.51236,53.333332,7034,10404.777,20.3328,9,7444,15899.852,126.32,92,858,97,24.598995,5.34268,1.9323142,567,257,10.28,1.5712,13.406361,8.0830507,6.3090668,4.5016026,3.2676332,2.2613039,0.53625447,0.2886804,0.15387967,0.084935904,0.046680477,0.026294231,1236.0667,121.67352,4.419014,720,0.86604118,6.5,3.7222223,2.1666667,1.3522222,0.68444443,0.38693878,0.39151078,0.24868512,0.15375772,0.10244057,0.23214285,0.097953215,0.05284553,0.03977124,0.022078853,0.013819242,0.015660431,0.011842148,0.007687886,0.006829371,0.49380141,6351,56.757099,91.599419,82.217873,0,0,12.361111,35,21,21,0,0,33,0,0,0,9,0,0,6,0,0,0,0,0,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1213.5063,1244.1814,1213.361,1561.4681,1632.9448,1.7034024,1.6705207,1.7034557,1.3385257,1.2791874,13,7,0.85714287,1.3205236,18.2945,12.808117,12.414727,9.9885759,8.3407078,6.4248328,17.440947,12.065317,11.336904,8.8129578,7.6322889,5.5444803,0.69763786,0.43090418,0.27650982,0.17625915,0.1090327,0.066800967,3.7453427,212.0712,19.280045,9.4373741,7.4709392,7.27812,0.59133333,0.34666243,0.19081496,0.1151391,56.527779,1,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,20,22,4,2,0.5,2,42,-20,0.80000001,-2,0.1,377.41483,0,0,0,0,0,0,0,377.41483,29.850554,45.943596,75.941307,10.921895,12.353073,6.6013331,4.6994457,0,0,191.10361,0,40.498199,15.963071,0,0,61.132153,44.45797,95.292831,71.715675,40.663456,0,0,7.6914635,0,1467
+S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C,BACE_1497,0,,4,572.66809,1.7993,5,3,13,40,0,3,3,138,105.336,148.505,69.363998,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3,0,0,12,1,0,0,2,6,0,1,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,4,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15.8303,0,6.2105999,0,0,40.5341,1.0293,0,0,1.3501,9.9561005,0,0.98559999,0,0,4.7870002,0,5.2776999,0,0,0,0,0,2.832,0,0,0,0,16.146299,66.807999,8.8552999,0,0,0,16.4547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9435999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9576001,0,2.0702,0,0,3.3778,1.0293,0,0,0.67500001,1.6594,0,0.98559999,0,0,4.7870002,0,5.2776999,0,0,0,0,0,2.832,0,0,0,0,16.146299,16.702,8.8552999,0,0,0,16.4547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,-2.9435999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,204,581.02368,235,469.76923,64,26.235361,1.7518249,1.9268452,0.19523446,5724,7.3384614,35.875183,25,3.2518508,0.21217851,367703.63,175.50639,225.42462,87.666664,23607,40158.23,49.41,14,23816,68524.766,286.20001,196,3608,226,69.924355,6.2067018,5.4276643,1186,574,14.35,2.1175001,23.224964,13.326804,10.530508,7.2526822,4.2511711,2.3590183,0.5806241,0.31730485,0.17550847,0.099351808,0.050609179,0.026211314,5083,215.41042,5.8240294,216,0.95191455,11.5,5.5555558,2.875,2.4666667,2.1736112,1.2595918,0.8923611,0.77677,0.638125,0.49556166,0.27380952,0.092592597,0.044921875,0.041111112,0.033440173,0.018799879,0.01462887,0.013627543,0.010461065,0.008399351,0.54339266,30252,94.527435,175.50639,128.33267,0,0,23.277779,22,106,16,0,32,0,0,0,100,30,0,74,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4544.7725,4655.6934,4544.3203,6337.6865,6627.1206,2.0752089,2.0290847,2.0752141,1.4957744,1.4302911,19,10,0.89999998,1.6530079,29.751425,19.763496,19.194178,14.985232,10.515182,7.0855646,29.501425,18.86916,17.783495,14.184368,10.093588,6.7940445,0.7375356,0.44926572,0.29639158,0.19430642,0.12016176,0.075489379,4.6718464,384.83044,34.925987,15.954287,13.323426,13.93048,0.59187502,0.34122318,0.15771753,0.087316334,104.88889,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,42,18,18,3,3,1,1,33,-15,0.44999999,-1.6666666,0.16666667,698.01868,1.7809315,0,0,0,0,0,0,696.23773,69.880951,114.57727,128.32382,9.7519655,10.007607,10.364537,0,0,17.775217,337.33728,28.171394,35.876671,24.554218,33.175568,0,60.059982,58.498222,146.73335,237.96399,24.369392,0,15.87979,8.0722885,24.663788,1497
+O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccc(cc1)C)N,BACE_1508,0,,3.924453,331.41089,4.3456998,2,1,3,25,0,2,4,60.91,53.834999,101.1661,47.361,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,0,0,9,2,0,0,1,6,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.8695998,0,2.5939,0,0,33.577499,3.3266001,0,0,0.90130001,13.683,0,0,0,9.0787001,0,0,0,0,0,0,0,6.2086,0,0,2.7486999,0,0,0,14.7429,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.9347999,0,2.5939,0,0,3.7307999,1.6633,0,0,0.90130001,2.2804999,0,0,0,9.0787001,0,0,0,0,0,0,0,6.2086,0,0,2.7486999,0,0,0,14.7429,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,138,312,166,342,40,18.610743,1.9480519,2.1052403,0.23180252,1702,5.6733332,24.589064,22,2.9532697,0.27276364,222.88338,89.710396,122.34565,52.5,7547,11656,24.006399,10,7977,18678,136.16,101,879,100,18.938616,4.9044728,1.7612324,633,289,11.56,1.9328001,14.437985,8.5317049,6.8731823,5.0507393,3.3389628,2.181561,0.57751942,0.30470374,0.1676386,0.093532212,0.049835265,0.028704748,1239,121.96226,4.4323025,648,0.91411126,5.5,3.6666667,1.888889,1.3788888,0.77777779,0.54045349,0.38024378,0.25902304,0.12780865,0.12315273,0.19642857,0.096491225,0.047222223,0.044480287,0.028806584,0.022518896,0.016532337,0.012951152,0.00798804,0.008210182,0.47341931,7547,55.870777,89.710396,74.045547,0,0,12.25,6,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1320.7142,1321.2339,1320.7976,1447.6692,1481.6675,1.5742648,1.5737169,1.574178,1.4551979,1.4269248,15,8,0.875,1.2302808,17.551678,12.024878,11.303392,9.7209892,7.3987288,5.0997057,17.551678,12.024878,11.303392,9.2821569,7.3987288,5.0089836,0.70206708,0.4294599,0.27569249,0.18200308,0.11042879,0.067688972,3.8105605,207.83099,18.367348,8.792244,7.2600002,6.4596076,0.59895235,0.35571486,0.17941178,0.10329441,53.833332,1,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,25,28,21,21,4,4,1,1,38,-17,0.83999997,-1.6190476,0.19047619,397.52704,0,0,0,0,0,0,0,397.52704,23.403706,96.977127,47.451828,0,8.9042492,0,4.988153,0,0,215.80199,0,30.490465,9.4417677,0,0,71.286232,19.33692,128.78011,101.84756,20.071724,9.3681593,0,6.9041042,0,1508
+Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C,BACE_1510,0,,3.8629625,390.90851,4.5478001,3,0,5,28,0,1,4,50.169998,57.195999,111.1332,53.366001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,11,1,0,0,1,5,0,1,0,0,0,0,1,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.3950005,0,5.1044002,0,0,39.139599,1.3535,0,0,2.3010001,11.6012,0,1.267,0,0,0,0,6.1134,0,0,0,7.5883002,12.7123,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9432998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6975002,0,2.5522001,0,0,3.5581,1.3535,0,0,2.3010001,2.3202,0,1.267,0,0,0,0,6.1134,0,0,0,7.5883002,6.3562002,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.9432998,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,150,321.60495,174,358.11111,43,20.860083,1.9881657,2.1064477,0.21894851,1960,5.185185,26.181929,22,2.5202441,0.21124302,95.120979,110.14777,137.85332,58.333332,8600,12556.333,22,9,9037,18855.889,140,96,1232,96,18.025803,2.1350369,1.4495462,573,264,9.4285717,1.1836735,16.062021,9.4614496,7.7447267,4.8509574,3.6303439,2.0983176,0.57364362,0.30520806,0.17601651,0.088199228,0.048404586,0.026560981,1560.4667,137.95668,3.5289853,1260,0.9156242,6.5,2.6666667,2,1.7111111,1.1458334,0.65142858,0.54166669,0.36457545,0.220625,0.098867461,0.20967741,0.060606062,0.046511628,0.041734416,0.026647286,0.013571428,0.012037037,0.009114387,0.008485577,0.008238955,0.42838523,7356,65.673355,110.14777,85.872421,0,0,13.416667,20,0,0,0,0,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1569.6246,1583.0122,1569.4779,1940.9114,2034.6648,1.8152981,1.8038347,1.8153226,1.4578042,1.3875502,12,6,1,1.4641739,20.062267,13.788609,13.216558,10.083476,8.8510971,5.8191438,19.562267,13.499933,12.808311,9.8212872,8.6163883,5.5938559,0.69865239,0.43548173,0.29109797,0.17856887,0.11488518,0.070808299,3.8876686,251.53497,21.678993,9.7234735,9.4348612,7.5283971,0.58354592,0.32046306,0.17964679,0.10787404,57.194443,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,31,22,23,4,3,0.75,1.3333334,43,-20,0.78571427,-1.8181819,0.13636364,458.24884,7.3300505,0,0,0,0,0,0,450.91876,29.260067,78.747627,57.495102,29.173841,17.356876,1.9169697,0,0,0,244.29834,0,16.485821,18.883535,0,0,78.387062,59.972599,135.69273,124.40978,24.417303,0,0,0,0,1510
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1occ(n1)C(C)(C)C,BACE_1511,0,,3.8607507,464.56839,2.8282001,4,3,9,33,0,2,3,91.970001,81.667999,118.8811,53.292999,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,0,1,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,7,0,0,4,2,0,0,1,5,0,2,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18.615,0,21.575199,0,0,11.8801,2.2832,0,0,1.3066,8.0897999,0,3.1966,0,0,5.4057999,0,5.7062998,0,0,0,0,7.8207002,0,0,0,0,0,17.7111,16.292299,0,9.2419996,0,0,34.4697,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.6536999,0,3.0822001,0,0,2.97,1.1416,0,0,1.3066,1.618,0,1.5983,0,0,5.4057999,0,5.7062998,0,0,0,0,7.8207002,0,0,0,0,0,17.7111,16.292299,0,9.2419996,0,0,17.2349,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,172,459,198,416,50,21.958694,1.7678572,1.9452976,0.21340114,3307,6.2632575,30.432142,23,2.8083198,0.21918616,12418.614,134.94847,174.3188,73.5,13734,22749,31.64922,12,13810,37036,200.42424,142,1928,117,51.705566,5.6434908,2.3543222,774,373,11.30303,1.5849403,19.958052,11.694142,10.30071,6.4254732,4.4671535,2.7120397,0.60478944,0.33411834,0.2019747,0.10533562,0.06119388,0.032286186,2945.2,150.5239,5.4109273,180,1.002355,10.5,4.2222223,2.4930556,2.0255556,1.5733334,0.98040813,0.79081631,0.55909866,0.323125,0.32354656,0.30000001,0.082788669,0.049861111,0.039716776,0.032777779,0.018498266,0.015816327,0.012424414,0.008285256,0.008744502,0.56016862,15047,76.635979,134.94847,97.929192,0,0,19.25,14,41,0,0,50,0,0,0,20,0,0,52,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,2861.2856,2865.1377,2859.5168,3642.9946,3864.4629,1.8798811,1.8775374,1.8806192,1.4868779,1.4058973,14,7,1,1.6357061,24.225405,15.481819,15.420723,10.961418,8.6225414,6.2251444,24.225405,15.481819,15.420723,10.961418,8.6225414,5.8390613,0.73410314,0.44233769,0.30236712,0.17969538,0.118117,0.073912174,4.1510134,299.55093,27.469584,11.74456,11.441583,9.7763081,0.59526217,0.32031009,0.16594115,0.09383484,81.666664,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,33,35,17,17,3,3,1,1,31,-14,0.5151515,-1.6470588,0.17647059,623.68134,1.7809315,0,0,0,0,0,0,621.90039,83.956215,29.293699,96.724197,20.067173,2.646255,11.360349,4.988153,0,35.550434,339.09485,27.180967,24.717337,44.992203,0,0,35.366535,32.869297,294.49207,70.14695,50.906284,2.4437795,8.1883268,7.7137904,24.663788,1511
+Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1cc(F)ccc1)CC)N,BACE_1534,0,,3.4685211,374.83969,3.9639001,2,2,6,26,0,1,3,72.940002,64.112999,98.9338,46.255001,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3,0,0,7,1,0,0,1,4,2,0,0,1,0,0,1,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5798998,0,6.5780001,0,0,21.4932,1.4765,0,0,1.3198,5.6234002,3.6894,0,0,9.5045996,0,0,5.2125001,0,0,0,0,5.948,0,0,3.5885999,0,0,0,16.319099,0,0,0,0,16.166901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.3720999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.5798998,0,2.1926999,0,0,3.0704999,1.4765,0,0,1.3198,1.4058,1.8447,0,0,9.5045996,0,0,5.2125001,0,0,0,0,5.948,0,0,3.5885999,0,0,0,16.319099,0,0,0,0,16.166901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.3720999,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,134,357.60495,156,355.11111,39,18.205276,1.8571428,2.0141613,0.23436964,1814,5.5815387,25.230204,18,2.8881545,0.25328141,379.68408,94.741173,127.89655,56.833332,7750,12872.333,23.04142,9,7927,21448.111,139.53847,99,1054,96,32.435291,5.366766,1.986571,601,283,10.884615,1.5946746,14.376078,8.4170542,6.1458869,4.3149462,2.9262385,1.7295071,0.55292606,0.30060908,0.15758684,0.086298928,0.046448231,0.024359254,1545.8448,99.505051,5.1834021,174,0.90182728,6,2.6666667,2.4791667,1.6405555,0.8927778,0.60009068,0.29255244,0.25497606,0.18500772,0.11917355,0.21428572,0.068376072,0.063568376,0.04433934,0.026258171,0.020692782,0.011702098,0.011589821,0.008043814,0.005958677,0.46885619,7683,57.619175,94.741173,81.111244,0,0,14.166667,22,18,0,0,36,24,0,0,0,0,0,7,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,1446.3414,1459.4197,1445.3783,1887.1047,2005.3429,1.8658534,1.8532325,1.8666054,1.4353006,1.3517197,14,7,1,1.4977961,19.181435,12.76224,11.765099,9.2781324,7.6639571,5.6209922,18.681435,12.473565,11.356851,9.0159435,7.4292488,5.1522589,0.71851671,0.44548449,0.29120129,0.18031888,0.11792459,0.078064531,3.7537515,211.99211,21.11425,9.7393675,8.9723997,7.9092097,0.57953298,0.33522183,0.18883279,0.10923287,64.111115,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,15,17,3,1,0.33333334,3,33,-16,0.57692307,-2.1333334,0.06666667,428.35953,0,0,0,0,0,0,0,428.35953,32.479752,72.913025,65.467857,0,11.713498,7.5971437,8.5964499,0,17.775217,211.81659,-0.30091545,37.570381,27.216984,0,0,54.372795,49.995605,111.47961,94.888985,35.787762,9.3681593,7.9801702,0,0,1534
+Clc1cc2nc(n(c2cc1)C(CC(=O)N(CC1CCCCC1)C)CC)N,BACE_1535,0,,3.4259686,376.92349,4.5696001,2,1,6,26,0,1,3,64.150002,55.112,104.7463,45.493,0,0,0,0,0,0,0,1,0,1,0,0,1,1,0,0,1,1,1,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,8,0,0,3,2,0,0,1,2,2,0,0,1,0,0,0,0,0,0,0,1,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.5651999,0,26.155899,0,0,10.0581,4.5261002,0,0,2.0414,3.3477001,4.1247001,0,0,9.8957005,0,0,0,0,0,0,0,6.2557998,4.4741998,0,3.9284,0,0,0,18.0625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.6145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.7825999,0,3.2695,0,0,3.3527,2.2630999,0,0,2.0414,1.6738,2.0623,0,0,9.8957005,0,0,0,0,0,0,0,6.2557998,4.4741998,0,3.9284,0,0,0,18.0625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7.6145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,134,279.60495,157,298.11111,40,18.205276,1.8571428,2.0141613,0.23436964,1752,5.390769,25.069489,18,2.8552794,0.24329105,455.91226,95.845451,126.98403,55.333332,7491,10320.223,21.905325,9,7655,14086.223,134.76923,95,1034,100,22.863405,5.8129754,1.4882991,593,279,10.730769,1.5207101,15.74881,9.6613913,7.5175338,5.6080208,4.0087247,2.2841971,0.60572344,0.34504968,0.19275728,0.10996119,0.063630551,0.03172496,1496.5115,96.329498,4.8378286,174,1.0351491,5.5,2.8888888,2.4166667,1.6894444,0.97611111,0.6661678,0.39586878,0.24263039,0.20063272,0.073057845,0.19642857,0.074074075,0.060416665,0.044459064,0.026381381,0.020817744,0.014661806,0.010549148,0.009119669,0.004058769,0.45690814,7128,58.16256,95.845451,80.551582,0,0,13.416667,22,18,0,0,0,24,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1472.3414,1484.9601,1472.2449,1876.9364,1979.4149,1.8533334,1.8412042,1.8533242,1.447199,1.3697281,14,7,1,1.5543967,19.181435,12.779078,11.639079,9.5361042,7.5779285,5.5439839,18.681435,12.490402,11.230831,9.2739153,7.3432202,5.0752506,0.71851671,0.44608581,0.28797004,0.18184148,0.11655906,0.075750008,3.7164328,214.6078,21.171637,9.77983,8.5714655,7.9636545,0.57953298,0.3434574,0.18853123,0.10930137,55.111111,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,28,15,17,3,1,0.33333334,3,33,-16,0.57692307,-2.1333334,0.06666667,495.62613,0,0,0,0,0,0,0,495.62613,59.848289,38.593037,55.431999,0,9.0672436,1.9169697,8.5964499,0,0,322.17215,-0.30091545,30.791382,10.146726,0,0,50.560886,49.99881,265.16882,51.840363,20.071724,9.3681593,7.9801702,0,0,1535