This file contains experimental and calculated values of the endpoint for visible sets



SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =108

Index of ideality of correlation (IIC) has been involved
for the Monte Carlo optimization, IIC-weight = 0.3000)
IIC style is 1

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.5000)
CII style is 2

CORRELATION BALANCE is used

Sk are used
SSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =85

Defect of Split = 10,0872

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -2.55231 c1=   0.21837
InvTraining set: c0=  -3.29066 c1=   0.23326
Calibration set: c0=  -2.26958 c1=   0.21105

Slope and intesept calculated with training set give the model:

Endpoint =  -2.5523094 ( 0.0638755) +    0.2183696 ( 0.0012030) * DCW(1,15)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
CII is correlation intensity index;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio

Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2017) Science of the Total Environment, 586, 466-472.

The range of endpoint:
Min=  3.5 Max= 10.8 Middle=  7.2

n           =     111
r2          =    0.5890
r02         =    0.3399
rr02        =    0.5887
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    1.0002 should be 0.85 <  k < 1.15 [1]
kk          =    0.9884 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.2950 should be > 0.5 [2]

n           =     111
r2          =    0.5890
r02         =    0.5887
rr02        =    0.3399
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9884 should be 0.85 <  k < 1.15 [1]
kk          =    1.0002 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5787 should be > 0.5 [2]

Average Rm2 = 0.4369 should be larger 0.5 [3]
Delta Rm2 = 0.2836 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
ActivTRN: 116: 0.7029: 0.8256: 0.6578: 0.8543: 0.6929:       :       :       :       :   0.951:   0.739:      270
Pass TRN: 110: 0.6905: 0.8053: 0.8310: 0.8707: 0.6777:       :       :       :       :   0.856:   0.672:      241
Calib   : 111: 0.5890: 0.7454: 0.7206: 0.7987: 0.5744: 0.5901: 0.5838: 0.6656: 0.4369:   0.953:   0.759:      156

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Active training set - Passive training set - Calibration set

 :SMILES                                                                                                                                                    :   DCW(1,15):        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:O[C@@H](C(=O)N1COC2([C@H]1C(=O)NCc1c(C)cccc1C)CCCC2)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1                                                     :    57.52795:     10.0000:     10.0100:     -0.0100:  0/160: 3
+:O[C@@H](C(=O)N1COC([C@@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@H]1CCOc2c1cccc2)Cc1ccccc1                                                              :    52.78679:      9.7690:      8.9747:      0.7943:  0/152: 5
+:O[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1c(C)cccc1C)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1                                                              :    51.43301:      7.0460:      8.6791:     -1.6331:  0/142: 9
+:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1nc(sc1C)C)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                  :    55.92830:      9.7960:      9.6607:      0.1353:  0/170: 10
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1S                                                           :    50.65341:      9.2680:      8.5089:      0.7591:  0/150: 18
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(cc1F)F                                                        :    53.14897:      9.5090:      9.0538:      0.4552:  0/156: 20
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(cc1[S-])Br                                                    :    53.83484:     10.2220:      9.2036:      1.0184:  0/154: 21
+:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                    :    55.34371:      9.5230:      9.5331:     -0.0101:  0/164: 23
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)OCc1ccccc1                                                     :    52.69840:      9.4560:      8.9554:      0.5006:  0/160: 25
+:NC(=O)C[C@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2                                              :    48.45878:      9.6380:      8.0296:      1.6084:  0/166: 30
+:CCOc1ccc(cn1)CN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O                                                     :    50.13642:      8.4690:      8.3960:      0.0730:  0/162: 31
+:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCSC1                                                                      :    43.60710:      6.8790:      6.9702:     -0.0912:  0/118: 39
+:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1CCCS(=O)(=O)C1                                                            :    46.16596:      5.6840:      7.5289:     -1.8449:  0/136: 42
+:CCCC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                      :    48.64539:      7.8270:      8.0704:     -0.2434:  0/140: 45
+:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1CCCOC1                                                                   :    42.40341:      6.5110:      6.7073:     -0.1963:  0/120: 63
+:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@H]1CCS(=O)(=O)C1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                  :    57.73638:      9.3010:     10.0556:     -0.7546:  0/180: 67
+:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1CSCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                         :    55.59235:      9.2220:      9.5874:     -0.3654:  0/164: 68
+:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1nc(Cl)c(nc1N)N(C)C)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                     :    49.99280:      9.6200:      8.3646:      1.2554:  0/170: 69
+:COC(=O)c1nc(Cl)c(nc1N)N[C@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)[C@@H]1COCC1                                        :    57.87055:      9.7960:     10.0849:     -0.2889:  0/164: 72
+:CC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                       :    47.21501:      8.2680:      7.7580:      0.5100:  0/136: 85
+:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCOC1                                                                     :    41.86843:      6.7960:      6.5905:      0.2055:  0/118: 94
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                   :    49.93181:      9.6380:      8.3513:      1.2867:  0/134: 99
+:Cc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                             :    49.50873:      9.5380:      8.2589:      1.2791:  0/140: 110
+:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                               :    50.21206:      9.3770:      8.4125:      0.9645:  0/168: 112
+:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)C)C                                                       :    45.25124:      8.2220:      7.3292:      0.8928:  0/152: 114
+:OC[C@@H](c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                        :    41.76127:      4.4200:      6.5671:     -2.1471:  0/132: 121
+:NC(=O)C[C@H](C(=O)N[C@H]([C@@H](CN[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)[NH3+]                                                      :    45.46387:      5.9590:      7.3756:     -1.4166:  0/137: 124
+:CC(CCNC(=O)[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C                                                                                    :    40.15448:      6.3280:      6.2162:      0.1118:  0/120: 130
+:CC(C[C@H](C(=O)NCc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                                             :    43.07647:      8.8540:      6.8543:      1.9997:  0/152: 131
+:CC[C@@H]([C@H](C(=O)NCc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                                        :    43.89205:      9.1490:      7.0324:      2.1166:  0/150: 135
+:CC(C[C@H](C(=O)NCCc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C                                                            :    43.73159:      7.9210:      6.9973:      0.9237:  0/154: 136
+:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1)cccc2)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                     :    55.23092:      9.8540:      9.5084:      0.3456:  0/164: 139
+:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1)c(C)nn2C)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                  :    55.10910:      9.4560:      9.4818:     -0.0258:  0/170: 140
+:O[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1oc2c(c1C)cccc2                                                   :    56.26117:      9.9590:      9.7334:      0.2256:  0/164: 141
+:O[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1cc2c(s1)nccc2                                                   :    54.44764:      9.9590:      9.3374:      0.6216:  0/162: 143
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1)CCO2                                                     :    56.48468:      9.1670:      9.7822:     -0.6152:  0/162: 147
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(nc1)Cl                                                        :    51.01479:      9.3100:      8.5878:      0.7222:  0/154: 148
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cncc2                                                    :    54.52388:      9.4090:      9.3540:      0.0550:  0/162: 158
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1C=CC[C@H]1O)Cc1ccccc1)O)Cc1ccccc1                                                                           :    47.65573:      8.0210:      7.8543:      0.1667:  0/120: 169
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                       :    45.69702:      6.7930:      7.4265:     -0.6335:  0/130: 171
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1CCc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                          :    49.60560:      7.4650:      8.2800:     -0.8150:  0/130: 173
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cc[nH+]cc1)O)Cc1ccccc1                                                               :    49.62104:      9.2760:      8.2834:      0.9926:  0/132: 177
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)C)O)Cc1ccccc1                                                                 :    46.73188:      8.1140:      7.6525:      0.4615:  0/140: 182
+:O[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                  :    58.24583:      9.1610:     10.1668:     -1.0058:  0/146: 191
+:O[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                                               :    42.81853:      5.1700:      6.7980:     -1.6280:  0/122: 192
+:COC(=O)[C@@H]1Cc2c([C@@H]1NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)cccc2                                                         :    51.63716:      7.1780:      8.7237:     -1.5457:  0/146: 198
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CCOCC1)O)Cc1ccccc1                                                      :    56.37605:      9.3470:      9.7585:     -0.4115:  0/160: 208
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCC[N+]1([O-])CCOCC1)O)Cc1ccccc1                                             :    53.97551:      9.6990:      9.2343:      0.4647:  0/162: 217
+:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCC(=O)N1CCOCC1)O)Cc1ccccc1                                                  :    52.63739:      9.6990:      8.9421:      0.7569:  0/168: 218
+:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(s1)c1ccc(cc1)Cl)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccc(o1)c1cnccc1C                        :    64.95290:     10.5230:     11.6314:     -1.1084:  0/206: 228
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(s1)ccnc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccc(cc1)Cl                                :    60.77533:     10.5230:     10.7192:     -0.1962:  0/188: 230
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(o1)cncc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)Cl)(C)C                          :    61.43947:     10.6990:     10.8642:     -0.1652:  0/200: 233
+:COc1cncc(c1)c1cnc(o1)C([N@@H+]1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)c1ccccc1)O)(C)C                     :    62.17168:      9.3190:     11.0241:     -1.7051:  0/210: 240
+:CCCc1nnc(o1)C[C@@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)C[C@@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1cncc(c1)OC)(C)C)O                            :    59.53289:      9.4950:     10.4479:     -0.9529:  0/196: 242
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnco1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)F)(C)C                                   :    55.62614:     10.6200:      9.5947:      1.0253:  0/184: 243
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc[nH+]cc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(o1)c(Cl)ccc2                                          :    57.81780:     10.5230:     10.0733:      0.4497:  0/170: 251
+:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1cccc(c1)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1                                              :    58.75011:     10.0000:     10.2769:     -0.2769:  0/176: 257
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1cccc(c1)C(F)(F)F                                      :    59.67436:     10.3010:     10.4788:     -0.1778:  0/190: 261
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(cc1)Cl                                            :    59.25460:     10.5230:     10.3871:      0.1359:  0/176: 262
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccccc1                                                :    58.06036:      9.9590:     10.1263:     -0.1673:  0/170: 270
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(cc1)F                                             :    58.61499:     10.3010:     10.2474:      0.0536:  0/176: 271
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccccc1                                           :    54.61984:     10.6990:      9.3750:      1.3240:  0/168: 273
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1cncc(c1)Cl)(C)C                                      :    60.32884:     10.6990:     10.6217:      0.0773:  0/188: 281
+:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ncc(o1)c1ccncc1)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                 :    57.56943:     10.0000:     10.0191:     -0.0191:  0/170: 285
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cccc2                                                     :    53.50620:      9.3100:      9.1318:      0.1782:  0/162: 287
+:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)CCCC(F)(F)F)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                          :    47.74910:      7.8240:      7.8746:     -0.0506:  0/152: 288
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1nc2c(s1)cccc2                                               :    50.02831:      8.9210:      8.3724:      0.5486:  0/160: 295
+:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)CC1(CC1)c1ccccc1                                               :    47.48611:      8.1140:      7.8172:      0.2968:  0/160: 297
+:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)CC(C)(C)C)O)Cc1ccccc1                                                      :    46.68351:      7.3190:      7.6420:     -0.3230:  0/156: 299
+:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCOCC1)O)Cc1ccccc1                                                       :    53.45645:      7.4610:      9.1210:     -1.6600:  0/154: 301
+:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC1)O)Cc1ccccc1                                                          :    48.05633:      8.3190:      7.9417:      0.3773:  0/148: 304
+:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)[C@@H]1C[C@@H](C1)c1ccccc1)O)Cc1ccccc1                                     :    54.00164:      8.4200:      9.2400:     -0.8200:  0/166: 307
+:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)C1CCCC1)O)Cc1ccccc1                                                   :    46.31932:      7.7330:      7.5624:      0.1706:  0/150: 309
+:CCCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)O                                                          :    45.34540:      7.8630:      7.3497:      0.5133:  0/148: 310
+:CCC(N1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)O)CC                                                      :    47.41200:      7.0060:      7.8010:     -0.7950:  0/156: 312
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+:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)nsc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                         :    55.39434:     10.3010:      9.5441:      0.7569:  0/154: 319
+:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)noc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                         :    55.20995:     10.1550:      9.5039:      0.6511:  0/154: 320
+:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                        :    54.85168:      9.5530:      9.4256:      0.1274:  0/156: 322
+:O[C@H](C[C@H](C(=O)NCc1c(C)cc(cc1C)O)Cc1ccccc1)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCN2c1ncccn1                                             :    59.33548:      9.6990:     10.4048:     -0.7058:  0/198: 327
+:O[C@@H](CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1cccs1)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                    :    53.54197:     10.0000:      9.1396:      0.8604:  0/162: 328
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCCC(F)(F)F)C(c1cc2c(o1)ccnc2)(C)C                                      :    54.39056:      8.7960:      9.3249:     -0.5289:  0/178: 330
+:O[C@H](CN1CC[N@@H+](C[C@H]1C(=O)NC(C)(C)C)C(c1cccnc1)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                :    47.46470:      8.9360:      7.8125:      1.1235:  0/158: 342
+:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)ccnc2                                                    :    54.52388:      9.6380:      9.3540:      0.2840:  0/162: 344
+:[C@@]1(C(=O)[C-](C(=O)O1)[C@@H](c1ccccc1)C)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                     :    34.42506:      5.6990:      4.9651:      0.7339:  0/121: 348
+:[C@@]1(C(=O)[C-](C(=O)O1)[C@@H](c1ccccc1)C)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                     :    34.42506:      5.3980:      4.9651:      0.4329:  0/121: 350
+:[C@@]1(C(=O)[C-](C(=O)O1)CCc1ccccc1)(C(=O)NC(C)(C)C)C                                                                                                     :    27.78507:      4.1550:      3.5151:      0.6399:  0/101: 356
+:[C@@]1(C(=O)[C-](C(=O)O1)CCc1ccccc1)(C(=O)NC1CC1)C                                                                                                        :    29.81300:      3.5320:      3.9579:     -0.4259:  0/ 95: 360
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+:N1C(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2                                                             :    48.12496:      7.0000:      7.9567:     -0.9567:  0/154: 367
+:C(=O)(N[C@H]([C@H](C(=O)OC)O)Cc1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)C(C)C                                                                 :    41.47941:      4.8540:      6.5055:     -1.6515:  0/140: 370
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+:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@@H]([C@@H](c2c1cccc2)O)O)Cc1ccccc1)O)Cc1ccccc1)(C)(C)C                                                        :    52.53753:     10.0000:      8.9203:      1.0797:  0/142: 374
+:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)O)O)Cc1ccccc1)(C)(C)C                                                              :    53.35865:      9.7960:      9.0996:      0.6964:  0/144: 375
+:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)C(C)(C)C)O)Cc1ccccc1)(C)(C)C                                                       :    52.50680:      9.7700:      8.9136:      0.8564:  0/158: 376
+:C(=O)(N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](CN1[C@@H](C[C@H]2[C@@H](C1)CCCC2)C(=O)NC(C)(C)C)O)CC(=O)N)c1ccc2c(cccc2)n1                                     :    48.40928:      9.6380:      8.0188:      1.6192:  0/178: 380
+:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@H](CC(=O)c1ccccc1)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                          :    52.88234:      8.2680:      8.9956:     -0.7276:  0/148: 393
+:C(=O)(N[C@@H]1[C@H](O)CCCC1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                   :    45.15063:      6.9100:      7.3072:     -0.3972:  0/128: 403
+:C(=O)(N[C@H]([C@H](C[C@H](C(=O)N[C@@H](Cc1ccccc1)CO)Cc1ccccc1)O)Cc1ccccc1)OC(C)(C)C                                                                       :    48.05938:      6.1600:      7.9424:     -1.7824:  0/136: 409
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+:[C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                              :    42.48319:      5.5300:      6.7247:     -1.1947:  0/119: 411
+:[N@H+]1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2)C[C@H](CN1[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](C1)CCCC2)O                                                :    34.65031:      5.1700:      5.0143:      0.1557:  0/141: 413
+:[C@@H]1([C@H]([C@H](c2c1cccc2)O)O)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CCCc1ccccc1                                                     :    52.37419:      9.7210:      8.8846:      0.8364:  0/147: 415
+:[C@]1(NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccccc2)(c2c(C[C@H]1O)cccc2)C                                                             :    44.55881:      6.6700:      7.1780:     -0.5080:  0/145: 425
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(C(C)(C)C)cc1                                                   :    51.74611:      9.7700:      8.7475:      1.0225:  0/158: 430
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)C/C=C\c1ccccc1                                                        :    53.52356:      9.6380:      9.1356:      0.5024:  0/148: 432
+:[N+](=O)(c1ccc(C[C@@H](C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)cc1)[O-]                                               :    55.30829:      9.5690:      9.5253:      0.0437:  0/152: 436
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(cc1)C                                                          :    50.71471:      9.5380:      8.5222:      1.0158:  0/144: 437
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1cc[nH+]cc1                                                         :    50.29238:      9.2760:      8.4300:      0.8460:  0/136: 439
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(I)cc1                                                          :    54.21140:      9.1430:      9.2858:     -0.1428:  0/144: 442
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@H](CC(=O)c1ccccc1)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                         :    52.76220:      8.2680:      8.9694:     -0.7014:  0/148: 443
+:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)(Cc1ccccc1)C                                                           :    45.85026:      8.1140:      7.4600:      0.6540:  0/144: 444
+:C(=O)(N[C@@H]1C=CC[C@@H]1O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                    :    47.03786:      8.0220:      7.7193:      0.3027:  0/124: 445
+:C(=O)(N[C@@H]1c2c(CC1)cccc2)[C@@H](C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                    :    48.03151:      7.4690:      7.9363:     -0.4673:  0/138: 447
+:[C@@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                             :    42.36305:      5.5320:      6.6985:     -1.1665:  0/119: 450
-:O[C@@H](C(=O)N1COC2([C@H]1C(=O)NCc1c(C)noc1C)CCCC2)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1                                                      :    57.88622:      9.6990:     10.0883:     -0.3893:  0/158: 2
-:O[C@@H](C(=O)N1CCCC[C@@H]1C(=O)NCc1c(C)cccc1C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                           :    52.62310:      7.3770:      8.9390:     -1.5620:  0/146: 6
-:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)CC(=O)OC(C)(C)C)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                       :    49.20631:      9.0920:      8.1929:      0.8991:  0/160: 14
-:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cc2ccccc2oc1=O)C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                 :    58.59366:      9.8860:     10.2428:     -0.3568:  2/172: 15
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(C)C                                                                :    45.42396:      7.0970:      7.3669:     -0.2699:  0/124: 26
-:O=C(O[C@H]1CS(=O)(=O)C[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                         :    47.06903:      6.6660:      7.7261:     -1.0601:  0/134: 32
-:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                       :    47.13418:      7.6520:      7.7404:     -0.0884:  0/134: 36
-:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)OC1CS(=O)(=O)C1                                                                   :    45.58489:      6.9830:      7.4020:     -0.4190:  0/134: 38
-:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1C[C@H](S(=O)(=O)C1)C                                                       :    45.14713:      7.0860:      7.3065:     -0.2205:  0/138: 40
-:O=C(N[C@H]([C@@H](CN1C[C@H]2CCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1COCC1                                                                      :    41.21331:      7.2150:      6.4474:      0.7676:  0/116: 44
-:CCCC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                    :    48.40510:      7.3390:      8.0179:     -0.6789:  0/140: 46
-:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1C[C@H]2CCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                    :    46.84887:      8.5230:      7.6781:      0.8449:  0/140: 51
-:CCC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                     :    47.74999:      7.6970:      7.8748:     -0.1778:  0/138: 54
-:O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OC1CCOCC1                                                                   :    55.72894:      8.9140:      9.6172:     -0.7032:  0/134: 57
-:O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OC1CCCC1                                                                    :    53.26998:      9.4810:      9.0802:      0.4008:  0/132: 58
-:O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@H]1COCC1                                                                :    54.46480:     10.5230:      9.3411:      1.1819:  0/130: 59
-:CC([C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1cnc2c(n1)cccc2)C                                               :    52.04641:      9.4090:      8.8130:      0.5960:  0/162: 73
-:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@H]1CSCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                          :    55.71249:      8.4810:      9.6136:     -1.1326:  0/164: 75
-:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1cc(=O)c2c(o1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                     :    57.24531:      9.9590:      9.9483:      0.0107:  0/172: 78
-:CC([C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1cc(=O)c2c(o1)cccc2)C                                           :    53.17746:      9.8240:      9.0600:      0.7640:  0/170: 79
-:C[N@@H+]1CCN(CC1)c1ncc(nc1Cl)C(=O)N[C@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)[C@@H]1COCC1                            :    53.79616:     10.1490:      9.1951:      0.9539:  1/174: 80
-:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                      :    47.01404:      7.6520:      7.7141:     -0.0621:  0/134: 82
-:O=C(O[C@H]1CCO[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                                 :    42.93407:      7.2810:      6.8232:      0.4578:  0/118: 89
-:O=C(O[C@@H]1CCO[C@@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                               :    42.69379:      6.7720:      6.7707:      0.0013:  0/118: 91
-:CC(C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)C                                                   :    47.12676:      7.9210:      7.7387:      0.1823:  0/144: 95
-:OCCCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                                           :    52.90553:     10.0000:      9.0006:      0.9994:  0/146: 96
-:OCCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                                            :    52.25041:      9.7960:      8.8576:      0.9384:  0/144: 97
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)CCCN1CCOCC1)O)Cc1ccccc1                                                      :    53.13061:      9.3670:      9.0498:      0.3172:  0/160: 101
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)C(F)(F)F)O)Cc1ccccc1                                                         :    51.80381:      9.5850:      8.7601:      0.8249:  0/154: 102
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)[S@@](=O)C)O)Cc1ccccc1                                                       :    52.32153:      9.2920:      8.8731:      0.4189:  1/148: 103
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)[N+](=O)[O-])O)Cc1ccccc1                                                     :    54.95790:      9.5690:      9.4488:      0.1202:  0/146: 104
-:COCCOCOCCCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                    :    55.86079:     10.1550:      9.6460:      0.5090:  0/158: 108
-:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CCCc1ccccc1)C                                             :    51.52230:      9.4440:      8.6986:      0.7454:  0/172: 111
-:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(cc1)c1ccccc1)C                                     :    55.77822:      9.3670:      9.6280:     -0.2610:  0/188: 113
-:Fc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                             :    50.13140:      9.3570:      8.3949:      0.9621:  1/140: 118
-:COCCOCOCCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                                      :    55.32581:      9.8860:      9.5292:      0.3568:  0/156: 119
-:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1cccc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)C                                          :    55.65348:      8.9210:      9.6007:     -0.6797:  0/180: 120
-:O=C(OC(C)(C)C)N[C@H]([C@@H](CN[C@@H]([C@@H](c1ccccc1)O)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1                                                        :    47.16063:      5.0710:      7.7461:     -2.6751:  0/140: 122
-:CC[C@@H]([C@H](C(=O)NC[C@@H](CO)O)NC(=O)[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C                                                       :    46.03233:      9.8240:      7.4998:      2.3242:  0/144: 129
-:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)C/C=C/c1ccccc1)C                                          :    54.51357:      9.8240:      9.3518:      0.4722:  1/178: 132
-:CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)O)Cc1ccccc1)C~:    54.88780:      9.0000:      9.4335:     -0.4335:  0/236: 134
-:O[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)nccc2                                                   :    53.64427:      9.4950:      9.1620:      0.3330:  0/162: 144
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(s1)scc2                                                     :    55.02318:      9.9210:      9.4631:      0.4579:  0/160: 152
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1Cl)cco2                                                  :    57.16801:      9.6020:      9.9314:     -0.3294:  2/164: 153
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1Cl)c(C)nn2C                                              :    56.36165:      9.8540:      9.7554:      0.0986:  1/172: 154
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cccc2                                                    :    53.38606:      9.7450:      9.1056:      0.6394:  0/162: 159
-:OC[C@@H](NC(=O)[C@@H](C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)Cc1ccccc1                                                                       :    47.01052:      6.1610:      7.7134:     -1.5524:  0/132: 164
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2ccccc2[C@H]([C@H]1O)O)CCCc1ccccc1)O)Cc1ccccc1                                                             :    55.23995:      9.7210:      9.5104:      0.2106:  0/138: 168
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                  :    51.56421:      7.3930:      8.7077:     -1.3147:  0/136: 170
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                  :    51.56421:      9.7450:      8.7077:      1.0373:  0/136: 174
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)CCc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                  :    50.58693:      9.1550:      8.4943:      0.6607:  0/136: 175
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CC(=O)c1ccccc1)O)Cc1ccccc1                                                              :    52.73198:      8.2660:      8.9628:     -0.6968:  0/144: 179
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H](C1CCCCC1)C)Cc1ccccc1)O)Cc1ccccc1                                                                           :    46.31858:      6.8360:      7.5623:     -0.7263:  0/128: 181
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@@]1(CCCN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                              :    46.11732:      5.8970:      7.5183:     -1.6213:  1/144: 183
-:O=C(OC(C)(C)C)CN(C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                                      :    40.24147:      5.3300:      6.2352:     -0.9052:  0/126: 188
-:O=C(N[C@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                                  :    42.22925:      6.2460:      6.6693:     -0.4233:  0/112: 189
-:O=C(N[C@@H]1[C@H](O)Cc2c1cccc2)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                                :    42.76422:      5.5330:      6.7861:     -1.2531:  0/114: 190
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                                  :    49.44213:      8.1190:      8.2443:     -0.1253:  0/132: 194
-:O=C(OC(C)(C)C)N[C@H]([C@H](CN[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                  :    44.75462:      5.3280:      7.2207:     -1.8927:  0/136: 200
-:O=C(OC(C)(C)C)N[C@H]([C@@H](CN[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                :    44.51434:      5.1370:      7.1683:     -2.0313:  0/136: 202
-:Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                             :    49.99347:      9.7960:      8.3647:      1.4313:  0/140: 203
-:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2ccccc2[C@H]([C@H]1O)O)Cc1ccccc1)O)Cc1ccccc1                                                               :    53.92972:     10.0000:      9.2243:      0.7757:  0/134: 223
-:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ncc(o1)c1ccc(cc1)Cl)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccc(o1)c1cnccc1C                              :    63.54047:     10.5230:     11.3230:     -0.8000:  0/194: 225
-:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1csc(n1)c1ccc(cc1)F)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccc(o1)c1cnccc1C                               :    59.95962:      9.9590:     10.5410:     -0.5820:  0/194: 226
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(s1)ccnc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(s1)c1ccc(cc1)Cl                                :    61.57870:     10.3010:     10.8946:     -0.5936:  0/188: 229
-:O[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnco1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccc(cc1)Cl                                         :    56.19471:     10.8240:      9.7189:      1.1051:  0/172: 238
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)C)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)F)(C)C                                :    54.87516:     10.5690:      9.4308:      1.1382:  0/190: 244
-:COc1cncc(c1)c1cnc(o1)C([N@@H+]1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnco1)O)(C)C                               :    57.92613:      9.6200:     10.0970:     -0.4770:  0/190: 245
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(o1)c(Cl)ccc2                                              :    59.26640:     10.6990:     10.3897:      0.3093:  0/172: 248
-:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1cccc(c1)F)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1                                              :    58.99313:     10.3010:     10.3300:     -0.0290:  0/176: 255
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccccc1Cl                                              :    58.47693:      9.7450:     10.2173:     -0.4723:  1/172: 259
-:N#Cc1ccc(cc1)n1ccc(c1)CN1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)O                                         :    53.58148:     10.0000:      9.1483:      0.8517:  3/184: 267
-:N#Cc1ccccc1n1ccc(c1)CN1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)O                                           :    54.13789:      9.3370:      9.2698:      0.0672:  3/180: 274
-:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1cccnc1)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                           :    58.17848:     10.3980:     10.1521:      0.2459:  0/182: 276
-:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2c(c1)[nH+]c(cc2)N(C)C                                 :    56.73027:      9.6580:      9.8359:     -0.1779:  0/192: 291
-:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)ccc(c2)F                                                  :    54.15470:      9.0270:      9.2734:     -0.2464:  0/168: 293
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccc(c1)C(NC(=O)OC(C)(C)C)(C)C                                   :    51.12434:      7.5530:      8.6117:     -1.0587:  0/196: 298
-:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(C)C)O)Cc1ccccc1                                                          :    45.82487:      7.2440:      7.4544:     -0.2104:  0/148: 305
-:CCCCCCCCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)O                                                     :    48.62099:      8.0760:      8.0650:      0.0110:  0/158: 311
-:O=C([C@@H](C[C@@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)O)Cc1ccccc1)N[C@@H]1[C@H](O)COc2c1cccc2                                                         :    53.87053:     10.1550:      9.2114:      0.9436:  0/150: 314
-:O[C@H](CN1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                               :    51.43427:      9.2840:      8.6794:      0.6046:  0/142: 315
-:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(Cl)cccc1Cl)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                      :    57.40700:     10.3980:      9.9836:      0.4144:  1/156: 318
-:O[C@@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                       :    54.73153:     10.5230:      9.3994:      1.1236:  0/156: 324
-:O[C@H](C[C@H](C(=O)NCc1c(C)cc(cc1C)O)Cc1ccccc1)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)S(=O)(=O)c1cccs1                                                             :    51.69907:      9.3280:      8.7372:      0.5908:  0/166: 326
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCC1CC1)C(c1cc2c(o1)ccnc2)(C)C                                          :    55.03432:      9.3010:      9.4655:     -0.1645:  0/170: 332
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccccn1                                           :    53.26422:     10.3010:      9.0790:      1.2220:  0/168: 333
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NC1CCCC1)C(c1cc2c(o1)ccnc2)(C)C                                         :    55.68944:      9.4320:      9.6086:     -0.1766:  0/172: 334
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)ccnc2                                                    :    54.52388:      9.6580:      9.3540:      0.3040:  0/162: 343
-:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)S(=O)(=O)C                                                          :    48.63115:      8.7960:      8.0673:      0.7287:  0/150: 345
-:[C@]1(C(=O)[C-](C(=O)O1)[C@H](CCC=C(C)C)C)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                      :    33.09224:      5.8860:      4.6740:      1.2120:  0/123: 347
-:[C@]1(C(=O)[C-](C(=O)O1)c1ccc(cc1)c1ccccc1)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                     :    40.02086:      4.5690:      6.1870:     -1.6180:  0/135: 353
-:C(=O)(N[C@H]([C@H]([C@@H]([C@@H](NC(=O)[C@H](N[C@H](C(=O)OCc1ccccc1)C)C(C)C)Cc1ccccc1)O)O)Cc1ccccc1)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C(C)C          :    52.20805:      8.3980:      8.8483:     -0.4503:  0/212: 361
-:N1C(=O)[C@@H](NC(=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2                                                                :    47.50358:      7.8860:      7.8210:      0.0650:  0/158: 366
-:C(=O)([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc1ccc(cc1)O)C(C)C)Cc1ccccc1)O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)Cc1ccc(cc1)O                         :    41.15834:      6.6740:      6.4354:      0.2386:  0/202: 368
-:[C@@H]1([C@@H]([C@@H](c2c1cccc2)O)O)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CCCc1ccccc1                                                   :    52.13390:      9.7210:      8.8322:      0.8888:  0/147: 378
-:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)[N+](=O)[O-])O)Cc1ccccc1)(C)(C)C                                                   :    56.38994:      9.5690:      9.7615:     -0.1925:  0/150: 384
-:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)N)O)Cc1ccccc1)(C)(C)C                                                              :    48.02809:      9.5090:      7.9356:      1.5734:  0/144: 386
-:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)/C(=C\[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)/Cc1ccccc1                                                               :    53.37074:      8.8860:      9.1022:     -0.2162:  2/148: 391
-:C1C[C@@H]2CN(C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccc4c(cccc4)n3)[C@@H]3CCOC3)O)[C@@H](C[C@H]2CC1)C(=O)NC(C)(C)C                                   :    49.91252:      8.2680:      8.3471:     -0.0791: 10/172: 392
-:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CC=C                                                                   :    46.60802:      7.5530:      7.6255:     -0.0725:  0/128: 396
-:C(=O)(N[C@@H](c1ccccc1)CO)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                     :    47.63794:      7.4090:      7.8504:     -0.4414:  0/134: 398
-:N([C@@H]1c2c(OC[C@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                             :    52.99293:      7.3870:      9.0197:     -1.6327:  0/140: 399
-:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](NC[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                              :    46.19961:      6.6400:      7.5363:     -0.8963:  0/140: 406
-:C(=O)(N[C@H]([C@H]([C@H]1[C@H](C(=O)NCc2ccccc2)CCC1)O)Cc1ccc(cc1)O)OC(C)(C)C                                                                              :    42.75090:      6.2300:      6.7832:     -0.5532:  0/124: 408
-:N1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2)C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                  :    35.35445:      5.5200:      5.1680:      0.3520:  0/134: 412
-:[C@@H]1([C@H]([C@@H](c2c1cccc2)O)O)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                      :    50.94381:     10.0000:      8.5723:      1.4277:  0/143: 414
-:N([C@H]1c2c(C[C@H]1O)cccc2)C(=O)/C(=C\[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)/Cc1ccccc1                                                                :    53.49088:      8.8860:      9.1285:     -0.2425:  2/148: 420
-:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccc(C(F)(F)F)cc1                                                   :    52.47516:      9.5850:      8.9067:      0.6783:  0/158: 435
-:c1(c(c(c(c(c1F)F)F)F)F)C[C@@H](C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                :    54.79112:      9.2220:      9.4124:     -0.1904:  0/164: 440
-:N([C@@H]1c2c(CC[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                            :    51.25828:      9.1550:      8.6409:      0.5141:  0/140: 441
#:O[C@@H](C(=O)N1COC2([C@H]1C(=O)NCc1c(C)nsc1C)CCCC2)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1                                                      :    58.07061:     10.0000:     10.1285:     -0.1285:  0/158: 1
#:O[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCc1c(C)cccc1C)C[C@H](C(=O)N[C@H]1[C@@H](O)COc2c1cccc2)Cc1ccccc1                                                            :    51.96798:      7.8540:      8.7959:     -0.9419:  0/144: 7
#:O[C@@H](C(=O)N1CCC([C@@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@@H]1CCOc2c1cccc2)Cc1ccccc1                                                             :    50.86281:      9.8540:      8.5546:      1.2994:  0/152: 8
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)CCOCc1ccccc1                                                         :    52.20877:      9.0000:      8.8485:      0.1515:  0/154: 17
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1                                                            :    49.44219:      9.5230:      8.2444:      1.2786:  0/148: 19
#:O=C(O[C@H]1CO[C@@H]2[C@H]1CCO2)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                        :    48.54168:      6.8790:      8.0477:     -1.1687:  0/124: 28
#:O=C(O[C@@H]1CO[C@H]2[C@@H]1CCO2)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                       :    48.42154:      8.1940:      8.0215:      0.1725:  0/124: 29
#:O=C(O[C@H]1CCS(=O)(=O)[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                         :    47.37446:      7.9430:      7.7928:      0.1502:  0/134: 33
#:O=C(O[C@H]1CCS(=O)(=O)[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                          :    46.71934:      7.9000:      7.6498:      0.2502:  0/132: 34
#:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C1CCCC1)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                 :    51.04568:      7.6460:      8.5945:     -0.9485:  0/146: 35
#:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)C1CCCCCC1)O)Cc1ccccc1                                                 :    47.62955:      7.0390:      7.8485:     -0.8095:  0/154: 37
#:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1CCSC1                                                                     :    43.48696:      6.6580:      6.9439:     -0.2859:  0/118: 41
#:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@@H]1C[C@@H](S(=O)(=O)C1)C                                                     :    44.90685:      5.7960:      7.2540:     -1.4580:  0/138: 43
#:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)O[C@H]1CCCS(=O)(=O)C1                                                             :    46.28610:      5.7580:      7.5552:     -1.7972:  0/136: 52
#:O=C(O[C@@H]1COCC=C1)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                                  :    42.39678:      6.5030:      6.7059:     -0.2029:  0/122: 56
#:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C1CCCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                              :    53.10378:      8.5850:      9.0439:     -0.4589:  0/166: 66
#:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1cnccn1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                                 :    51.34034:      8.5480:      8.6589:     -0.1109:  0/148: 76
#:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1cnc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                         :    55.11164:      9.9210:      9.4824:      0.4386:  0/164: 77
#:O=C(O[C@@H]1CCO[C@@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                              :    42.57365:      6.7720:      6.7445:      0.0275:  0/118: 84
#:CC(C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)C                                                 :    46.88647:      7.5230:      7.6863:     -0.1633:  0/144: 87
#:O=C(O[C@H]1CCS(=O)(=O)[C@H]1C)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1                                                        :    47.25432:      7.9430:      7.7666:      0.1764:  0/134: 88
#:O=C(N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)OCCS(=O)(=O)C                                                                    :    43.71565:      5.9870:      6.9939:     -1.0069:  0/130: 92
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C/C=C/c1ccc(cc1)CCN1CCOCC1)O)Cc1ccccc1                                                  :    56.77700:      9.5380:      9.8461:     -0.3081:  1/168: 105
#:Nc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                             :    44.51617:      9.5090:      7.1687:      2.3403:  1/140: 106
#:CSc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                            :    51.41687:      9.6580:      8.6756:      0.9824:  1/142: 107
#:COC(CCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)OC                                                      :    57.97164:     10.0970:     10.1069:     -0.0099:  0/156: 109
#:OCc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                            :    51.47515:      9.7700:      8.6883:      1.0817:  0/142: 115
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)C(C)(C)C)O)Cc1ccccc1                                                         :    51.07476:      9.5690:      8.6009:      0.9681:  0/154: 116
#:NC(=O)C[C@H](C(=O)N[C@H]([C@@H](CN[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2                                       :    55.75782:      8.2680:      9.6235:     -1.3555:  0/180: 123
#:NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)NC(=O)OC(C)(C)C                                            :    51.07719:      6.5300:      8.6014:     -2.0714:  0/166: 126
#:OCc1cnc2c(c1)cc(o2)CN1CCN([C@H](C1)C(=O)NC(C)(C)C)C[C@@H](C[C@H](C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)O                                              :    54.58133:      9.7450:      9.3666:      0.3784:  1/174: 138
#:O[C@H](C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)cco2                                                    :    54.07929:      8.7700:      9.2570:     -0.4870:  1/162: 142
#:O[C@@H](CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1csc2c1cccn2)C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1                                                    :    52.64014:      9.6990:      8.9427:      0.7563:  0/158: 145
#:O[C@@H](CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)Cc1c[nH]c2c1cccc2)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                  :    51.74761:      8.7700:      8.7478:      0.0222:  0/156: 146
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc2c(c1)cco2                                                 :    56.47970:      8.7700:      9.7811:     -1.0111:  1/170: 150
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1nc2c([nH]1)cccc2                                            :    45.37947:      9.3280:      7.3572:      1.9708:  0/158: 151
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cnc2c(c1)cco2                                                    :    55.21711:      9.4560:      9.5054:     -0.0494:  1/162: 156
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(nc1)C                                                        :    49.81195:      9.2080:      8.3251:      0.8829:  0/154: 157
#:COc1ncccc1CN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O                                                        :    50.46622:      8.9590:      8.4680:      0.4910:  0/156: 161
#:CCOC(=O)c1cnc2c(c1)cc(o2)CN1CCN([C@H](C1)C(=O)NC(C)(C)C)C[C@@H](C[C@H](C(=O)N[C@@H]1[C@@H](O)Cc2c1cccc2)Cc1ccccc1)O                                       :    58.40902:      9.5690:     10.2024:     -0.6334:  1/186: 162
#:OC[C@H](c1ccccc1)NC(=O)[C@@H](C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                         :    47.16638:      7.4130:      7.7474:     -0.3344:  0/130: 163
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)NCC1CCCCC1)Cc1ccccc1)O)Cc1ccccc1                                                                                   :    45.23351:      4.5230:      7.3253:     -2.8023:  0/124: 165
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)NC1Cc2c(C1)cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                             :    46.80685:      6.8860:      7.6689:     -0.7829:  0/136: 166
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1CCCC[C@H]1O)Cc1ccccc1)O)Cc1ccccc1                                                                           :    48.31747:      6.9140:      7.9988:     -1.0848:  0/120: 167
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CSc1ccccc1)O)Cc1ccccc1                                                                  :    51.83994:      9.6020:      8.7680:      0.8340:  1/136: 176
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1c(F)c(F)c(c(c1F)F)F)O)Cc1ccccc1                                                      :    56.33448:      9.2220:      9.7494:     -0.5274:  0/160: 178
#:O=C(OC(C)(C)C)N[C@H]([C@H]([C@@H]1CCC[C@H]1C(=O)NCc1ccccc1)O)Cc1ccc(cc1)O                                                                                 :    44.00582:      6.2300:      7.0572:     -0.8272:  0/116: 184
#:O=C(OC(C)(C)C)N[C@H]([C@@H](CN[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1                                                                 :    44.63448:      6.6400:      7.1945:     -0.5545:  0/136: 187
#:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@H]1COCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                          :    54.09396:      8.2680:      9.2602:     -0.9922:  0/164: 195
#:O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H]1COCC1)NC(=O)c1ccc2c(n1)cccc2)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C                                         :    53.97382:     10.2680:      9.2339:      1.0341:  0/164: 196
#:O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C                                                                          :    43.05740:      5.8620:      6.8501:     -0.9881:  0/128: 197
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CCSCC1)O)Cc1ccccc1                                                      :    55.36104:      9.3280:      9.5369:     -0.2089:  0/160: 206
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CC[S@@](=O)CC1)O)Cc1ccccc1                                              :    55.43176:     10.1550:      9.5523:      0.6027:  1/166: 210
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCCN1CC[N@H+](CC1)C)O)Cc1ccccc1                                              :    51.50122:      9.6990:      8.6940:      1.0050:  0/164: 211
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCC[NH+]1CCCC1)O)Cc1ccccc1                                                   :    56.65135:      8.7450:      9.8186:     -1.0736:  1/156: 215
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)OCC[NH+](C)C)O)Cc1ccccc1                                                     :    53.85643:      8.6780:      9.2083:     -0.5303:  1/152: 216
#:O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)O)O)Cc1ccc(cc1)O                                                             :    54.79105:      9.8240:      9.4124:      0.4116:  0/146: 219
#:COCC[NH+](CCOC)CCOc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                             :    54.92950:      9.0460:      9.4426:     -0.3966:  1/164: 220
#:[O-]C(=O)COc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                                    :    51.05269:     10.3980:      8.5960:      1.8020:  0/153: 221
#:OCCOc1ccc(cc1)C[C@@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O                                                           :    55.51373:     10.0460:      9.5702:      0.4758:  0/146: 222
#:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(s1)c1ccc(cc1)Cl)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccc(o1)c1cnccc1C                              :    64.56164:     10.3980:     11.5460:     -1.1480:  0/194: 227
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(o1)cncc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)Cc1ccc(o1)c1ccc(cc1)Cl                                :    59.97196:     10.3010:     10.5437:     -0.2427:  0/188: 232
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cc2c(s1)ccnc2)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(s1)c1ccc(cc1)Cl)(C)C                          :    63.04622:     10.3980:     11.2151:     -0.8171:  0/200: 234
#:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)F)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)c1ccccc1                          :    60.44990:     10.6990:     10.6481:      0.0509:  0/204: 237
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1nnc(o1)C)CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)Cl)(C)C                               :    56.79110:     10.7960:      9.8491:      0.9469:  0/190: 239
#:CCCc1nnc(o1)C[C@@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)C[C@@H](CN1CC[N@H+](C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccc(cc1)F)(C)C)O                             :    56.36846:     10.7960:      9.7568:      1.0392:  0/194: 246
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1cc2c(s1)scc2                                                   :    57.03713:     10.5230:      9.9029:      0.6201:  0/164: 247
#:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(cc1)C(F)(F)F)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1                                       :    60.05250:     10.3980:     10.5613:     -0.1633:  0/190: 258
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccccc1C                                               :    59.15682:      9.7960:     10.3657:     -0.5697:  0/172: 260
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccc(c(c1F)F)F                                         :    62.57977:     10.3010:     11.1132:     -0.8122:  0/184: 263
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1cc(Cl)c(c(c1)Cl)Cl                                    :    64.71174:     10.6990:     11.5788:     -0.8798:  0/188: 265
#:N#Cc1cccc(c1)n1ccc(c1)CN1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)O                                         :    53.58148:      9.8240:      9.1483:      0.6757:  3/184: 266
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1cccnc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ccn(c1)c1ccccc1F                                               :    60.95451:      9.7960:     10.7583:     -0.9623:  0/172: 268
#:O[C@H](CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)Cc1ncc(o1)c1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                 :    57.56943:      9.8540:     10.0191:     -0.1651:  0/170: 275
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NCC(F)(F)F)C(c1ncc(o1)c1ccccn1)(C)C                                          :    56.24465:     10.3980:      9.7298:      0.6682:  0/182: 282
#:COc1cncc(c1)c1cnc(o1)C(N1CCN([C@@H](C1)C(=O)NCC(F)(F)F)C[C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)O)(C)C                                    :    61.67943:     10.6990:     10.9166:     -0.2176:  0/194: 284
#:O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1noc2c1cccc2)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                       :    54.88764:      8.9320:      9.4335:     -0.5015:  0/158: 289
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ncc(s1)c1ccccc1                                                   :    55.22102:      9.5850:      9.5063:      0.0787:  0/166: 292
#:O[C@@H](C[C@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)CN1CC[N@@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1ccc(s1)c1cc(nn1C)C(F)(F)F                                   :    54.21615:      9.8860:      9.2868:      0.5992:  0/184: 294
#:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSCC1)O)Cc1ccccc1                                                       :    52.44144:      6.6230:      8.8993:     -2.2763:  0/154: 300
#:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1)O)Cc1ccccc1                                                         :    48.71144:      7.7620:      8.0848:     -0.3228:  0/150: 302
#:O=C(O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)N[C@H]([C@@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)[C@H]1CSCC1)O)Cc1ccccc1                                                    :    51.97528:      8.0810:      8.7975:     -0.7165:  0/150: 306
#:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ncccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                           :    54.06427:      9.8860:      9.2537:      0.6323:  0/150: 316
#:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                                         :    53.21928:     10.3980:      9.0692:      1.3288:  0/154: 323
#:O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1c(C)cccc1C)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                                        :    54.85168:      9.5530:      9.4256:      0.1274:  0/156: 325
#:O[C@H](CN1CC[N@H+](C[C@H]1C(=O)Nc1ccccc1)C(c1oc2c(c1)cncc2)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                         :    58.82218:      7.8600:     10.2927:     -2.4327:  1/174: 329
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@H+](C[C@H]1C(=O)NC1CC1)C(c1cc2c(o1)ccnc2)(C)C                                           :    54.37920:      9.2220:      9.3225:     -0.1005:  0/168: 335
#:O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1)CN1CC[N@@H+](C[C@H]1C(=O)NCC(C)(C)C)C(c1cc2c(o1)ccnc2)(C)C                                      :    52.32927:      8.9360:      8.8748:      0.0612:  0/176: 338
#:O[C@H](CN1CC[N@@H+](C[C@H]1C(=O)NC(C)(C)C)C(c1oc2c(c1)cncc2)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)COc2c1cccc2)Cc1ccccc1                                        :    53.57295:     10.1250:      9.1464:      0.9786:  0/174: 340
#:O[C@H](CN1CC[N@@H+](C[C@H]1C(=O)NC(C)(C)C)C(c1oc2c(c1)cncc2)(C)C)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1                                         :    52.94317:      9.8240:      9.0089:      0.8151:  0/172: 341
#:[C@]1(C(=O)[C-](C(=O)O1)c1ccc(C(C)(C)C)cc1)(C(=O)NC(C)(C)C)CCc1ccccc1                                                                                     :    35.59766:      4.7700:      5.2211:     -0.4511:  0/135: 352
#:N1C(=O)[C@@H](NC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccc(OCCCNC(=O)[C@H]1C(C)C)cc2                                                            :    48.00481:      6.2010:      7.9305:     -1.7295:  0/154: 369
#:C1C[C@@H]2CN(C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccc4c(cccc4)n3)[C@H]3CCOC3)O)[C@@H](C[C@H]2CC1)C(=O)NC(C)(C)C                                    :    50.03266:     10.3010:      8.3733:      1.9277: 10/172: 373
#:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)C/C=C\c1ccccc1)O)Cc1ccccc1)(C)(C)C                                                            :    54.28426:      9.6380:      9.3017:      0.3363:  0/148: 379
#:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CSc1ccccc1                                                             :    52.63143:      9.6020:      8.9408:      0.6612:  1/140: 382
#:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)C)O)Cc1ccccc1)(C)(C)C                                                              :    51.93347:      9.5380:      8.7884:      0.7496:  0/144: 385
#:N([C@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1cc[nH+]cc1                                                          :    50.41253:      9.2840:      8.4563:      0.8277:  0/136: 387
#:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1c2c(cccc2)C[C@@H]1O)Cc1ccc(cc1)I)O)Cc1ccccc1)(C)(C)C                                                              :    54.97210:      9.1430:      9.4519:     -0.3089:  0/144: 390
#:N1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2)C[C@H](C[C@H](C(=O)N[C@H]1c2c(C[C@@H]1O)cccc2)Cc1ccccc1)O                                                  :    45.61849:      8.1190:      7.4094:      0.7096:  0/146: 394
#:C(OC(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1CCc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)(C)(C)C                                                                         :    49.80532:      7.4690:      8.3237:     -0.8547:  0/134: 397
#:[C@H]1([C@@H](NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccccc2)c2c(C1)cccc2)C(=O)OC                                                      :    48.67004:      7.1800:      8.0757:     -0.8957:  0/155: 401
#:[C@@]1(NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccccc2)(c2c(C[C@@H]1O)cccc2)C                                                           :    43.22363:      6.6700:      6.8864:     -0.2164:  0/145: 405
#:N([C@H]1c2c(C[C@H]1O)cccc2)C(=O)[C@H](C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CSc1ccccc1                                                                :    52.99186:      9.6020:      9.0195:      0.5825:  1/140: 416
#:N([C@H]1c2c(C[C@H]1O)cccc2)C(=O)[C@@H](C[C@@H](C[C@H](C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2)Cc1ccccc1)O)Cc1ccccc1                                               :    61.10748:      9.1610:     10.7917:     -1.6307:  0/150: 419
#:[C@H](C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2)(C(=O)c1ccccc1)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                           :    52.35017:      8.2680:      8.8794:     -0.6114:  0/147: 421
#:C(=O)(N[C@H]1C=CC[C@H]1O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                      :    47.27815:      8.0220:      7.7718:      0.2502:  0/124: 422
#:C(=O)(N[C@H](c1ccccc1)C)[C@@H](C[C@@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                                        :    46.61121:      6.8390:      7.6262:     -0.7872:  0/132: 423
#:[C@@H]1(c2c(C[C@H]1O)cccc2)NC(=O)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O                                                                               :    41.82808:      6.2500:      6.5817:     -0.3317:  0/117: 426
#:[C@H]1([C@@H]([C@@H](c2c1cccc2)O)O)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)CCCc1ccccc1                                                    :    52.25404:      9.7210:      8.8584:      0.8626:  0/147: 431
#:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1                                                             :    50.60316:      9.6020:      8.4979:      1.1041:  0/138: 434
#:[C@H]1([C@H](NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)O)Cc2ccccc2)c2c(C1)cccc2)C(=O)OC                                                       :    48.79019:      7.1800:      8.1020:     -0.9220:  0/155: 448
