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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=3
The number of active SMILES attributes (ASA) =38

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

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%) =97

Defect of Split = 64.13

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.95528 c1=   0.52387
InvTraining set: c0=   1.20116 c1=   0.47165
Calibration set: c0=   1.06520 c1=   0.50188

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.9552848 ( 0.0295282) +    0.5238711 ( 0.0046512) * DCW(3,15)

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

Y-randomization TEST: 10000 permutations for each average
Y-randomization TEST can be useful for regression models,
but for classification models the test is probably unuseful.

                                 :  A     :  P     :  C 
                                 :      71:      71:      70
                                 :  0.7883:  0.7685:  0.9650
                                1:  0.0084:  0.0000:  0.0144
                                2:  0.0021:  0.0201:  0.0269
                                3:  0.0287:  0.0622:  0.0032
                                4:  0.0022:  0.0058:  0.0056
                                5:  0.0067:  0.0013:  0.0020
                                6:  0.0068:  0.0178:  0.0041
                                7:  0.0006:  0.0016:  0.0073
                                8:  0.0005:  0.0028:  0.0028
                                9:  0.0057:  0.0040:  0.0156
                               10:  0.0117:  0.0008:  0.0045
Rr2, i.e. average randomized R   :  0.0073:  0.0117:  0.0087
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7846:  0.7626:  0.9607:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
    feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

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= -0.5 Max=  7.5 Middle=  3.5

n           =      70
r2          =    0.9650
r02         =    0.9650
rr02        =    0.9639
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0011 should be < 0.1 [1]
k           =    1.0081 should be 0.85 <  k < 1.15 [1]
kk          =    0.9879 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9642 should be > 0.5 [2]

n           =      70
r2          =    0.9650
r02         =    0.9639
rr02        =    0.9650
(r2-r02)/r2 =    0.0011 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9879 should be 0.85 <  k < 1.15 [1]
kk          =    1.0081 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9336 should be > 0.5 [2]

Average Rm2 = 0.9489 should be larger 0.5 [3]
Delta Rm2 = 0.0306 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7883: 0.8816: 0.6497: 0.9043: 0.7736: 0.6044:       :       :       :       :   0.846:   0.732:      257
       P:  71: 0.7685: 0.8759: 0.7465: 0.9025: 0.7537: 0.5180:       :       :       :       :   0.937:   0.821:      229
       C:  70: 0.9650: 0.9818: 0.6977: 0.9794: 0.9630: 0.8795: 0.9666: 0.9626: 0.9731: 0.9489:   0.307:   0.255:     1875

Active Training set (A) indicated by    +;
Passive training set (P) indicated by -;
Calibration set (C) 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

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       3.9383
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      2.9227:      3.2900:      2.4864:      0.8036:      0.0315:     YES     : 541-73-1
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      3.7548:      3.4500:      2.9223:      0.5277:      0.0375:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      3.4749:      3.5700:      2.7757:      0.7943:      0.0358:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      4.6023:      4.1800:      3.3663:      0.8137:      0.0479:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      1.5154:      2.4000:      1.7492:      0.6508:      0.0176:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      2.0469:      2.8700:      2.0276:      0.8424:      0.0187:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      4.2863:      4.1700:      3.2007:      0.9693:      0.0386:     YES     : 6639-30-1
+:CC1=CC=CC=C1                                                                       :      2.0913:      2.4800:      2.0508:      0.4292:      0.0096:     YES     : 108-88-3
+:CCC1=CC=CC=C1                                                                      :      2.6227:      2.7900:      2.3293:      0.4607:      0.0107:     YES     : 100-41-4
+:CC1=CC=CC=C1C                                                                      :      2.0187:      2.7000:      2.0128:      0.6872:      0.0105:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      3.1542:      3.1400:      2.6077:      0.5323:      0.0117:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      2.0228:      2.7600:      2.0150:      0.7450:      0.0141:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      2.8475:      2.8600:      2.4470:      0.4130:      0.0106:     YES     : 100-42-5
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :     10.0695:      5.4700:      6.2304:     -0.7604:      0.0941:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      8.0586:      4.2600:      5.1769:     -0.9169:      0.1002:     YES     : 72-43-5
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      7.1223:      5.6500:      4.6864:      0.9636:      2.1086:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      3.5099:      2.3200:      2.7940:     -0.4740:      1.1127:     YES     : 121-75-5
+:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      4.4902:      2.5400:      3.3076:     -0.7676:      5.1374:     NO      : 86-50-0
+:CCCSP(=O)(OCC)SCCC                                                                 :      4.4419:      2.2600:      3.2823:     -1.0223:      1.0666:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      1.9808:      2.8900:      1.9929:      0.8971:      2.0929:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      4.9081:      3.2600:      3.5265:     -0.2665:      2.1113:     YES     : 18854-01-8
+:CCOP(=S)(OCC)SCSCC                                                                 :      3.6980:      3.1500:      2.8926:      0.2574:      0.0889:     YES     : 298-02-2
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      5.6391:      3.6000:      3.9094:     -0.3094:      3.0922:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      5.6605:      3.1700:      3.9206:     -0.7506:      1.1321:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      2.7606:      3.2200:      2.4015:      0.8185:      0.0938:     YES     : 55-38-9
+:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                            :      4.4074:      3.1500:      3.2642:     -0.1142:      1.1472:     YES     : 2310-17-0
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      3.7838:      1.0900:      2.9375:     -1.8475:      1.0831:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.8746:      0.3500:      1.9373:     -1.5873:      7.0820:     NO      : 116-06-3
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      7.6113:      5.4800:      4.9426:      0.5374:      0.0621:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                     :     -0.1689:     -0.5300:      0.8668:     -1.3968:      0.0184:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      0.8940:      0.6000:      1.4236:     -0.8236:      0.0205:     YES     : 123-07-9
+:C1=CC=C(C(=C1)O)Cl                                                                 :      0.2979:      0.5600:      1.1114:     -0.5514:      0.0314:     YES     : 95-57-8
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      5.0256:      4.2500:      3.5880:      0.6620:      4.1379:     NO      : 5915-41-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      6.7721:      5.8900:      4.5030:      1.3870:     11.0592:     NO      : 5436-43-1
+:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      8.1026:      6.5200:      5.2000:      1.3200:     17.0592:     NO      : 68631-49-2
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      5.2205:      5.0000:      3.6902:      1.3098:      0.0639:     YES     : 126-73-8
+:C1=CC=C(C=C1)N                                                                     :     -0.1060:      0.0100:      0.8998:     -0.8898:      0.0285:     YES     : 62-53-3
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      5.4423:      3.1700:      3.8063:     -0.6363:      2.0660:     YES     : 260-94-6
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      6.4743:      3.8800:      4.3470:     -0.4670:      1.0555:     YES     : 85-01-8
+:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      5.3902:      3.9700:      3.7791:      0.1909:      0.0621:     YES     : 120-12-7
+:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                 :      6.1420:      4.3500:      4.1729:      0.1771:      5.0690:     NO      : 206-44-0
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      8.7560:      4.9100:      5.5423:     -0.6323:      6.0594:     NO      : 218-01-9
+:CC1=CC=CC2=CC=CC=C12                                                               :      4.7606:      3.2600:      3.4492:     -0.1892:      1.0287:     YES     : 90-12-0
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      5.9217:      4.5000:      4.0575:      0.4425:      0.0631:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      5.4762:      4.6200:      3.8241:      0.7959:      0.0497:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      6.6036:      4.8900:      4.4147:      0.4753:      0.0618:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      6.8835:      4.9900:      4.5613:      0.4287:      0.0635:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      7.4510:      5.3300:      4.8586:      0.4714:      0.0722:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      6.9902:      5.3300:      4.6172:      0.7128:      0.0651:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      6.7102:      5.1800:      4.4706:      0.7094:      0.0634:     YES     : 35693-92-6
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      8.8583:      5.8900:      5.5959:      0.2941:      0.0860:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      8.5741:      5.7900:      5.4470:      0.3430:      0.0807:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :      9.2449:      6.1000:      5.7984:      0.3016:      0.0893:     YES     : 41464-51-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      8.9650:      6.0600:      5.6518:      0.4082:      0.0876:     YES     : 56558-16-8
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      8.9608:      5.9800:      5.6496:      0.3304:      0.0840:     YES     : 38380-03-9
+:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      9.9703:      5.6000:      6.1785:     -0.5785:      0.0938:     YES     : 65510-44-3
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :     10.0923:      6.6000:      6.2424:      0.3576:      0.0997:     YES     : 74472-40-5
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     10.0881:      6.5600:      6.2402:      0.3198:      0.0961:     YES     : 74472-44-9
+:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     10.9355:      6.7800:      6.6841:      0.0959:      0.1065:     YES     : 52663-71-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :     11.2044:      5.6800:      6.8249:     -1.1449:      0.1075:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     11.4843:      6.2800:      6.9716:     -0.6916:      0.1092:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     12.3317:      5.7600:      7.4155:     -1.6555:      0.1196:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.9474:      3.9100:      2.4993:      1.4107:      4.0743:     NO      : 73507-41-2
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      6.9079:      3.7800:      4.5741:     -0.7941:      0.0773:     YES     : 15323-35-0
+:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      5.2451:      3.0200:      3.7030:     -0.6830:      0.0913:     YES     : 3380-34-5
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      5.5370:      4.7700:      3.8559:      0.9141:      6.0576:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :     10.1384:      4.9600:      6.2665:     -1.3065:      3.0905:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      2.0340:      1.0400:      2.0208:     -0.9808:      0.0229:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      2.1334:      1.6900:      2.0729:     -0.3829:      0.0484:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.9222:     -0.2800:      1.4384:     -1.7184:      3.0189:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      1.5777:      0.1200:      1.7818:     -1.6618:      0.0211:     YES     : 60-12-8
-:C1=CC=C(C(=C1)Cl)Cl                                                                :      2.6428:      2.7000:      2.3398:      0.3602:      0.0298:     YES     : 95-50-1
-:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      3.7701:      3.3600:      2.9303:      0.4297:      0.0419:     YES     : 87-61-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      4.8822:      4.0900:      3.5129:      0.5771:      0.0497:     YES     : 95-94-3
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      5.7296:      4.3500:      3.9569:      0.3931:      0.0601:     YES     : 608-93-5
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      6.5120:      4.9000:      4.3667:      0.5333:      0.0719:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.3115:      3.0700:      2.1662:      0.9038:      0.0161:     YES     : 95-49-8
-:C1=CC=C(C=C1)Br                                                                    :      1.3969:      2.5100:      1.6871:      0.8229:      2.0122:     YES     : 108-86-1
-:C1=CC=C(C=C1)I                                                                     :      1.3969:      2.7300:      1.6871:      1.0429:      2.0122:     YES     : 591-50-4
-:CC1=CC(=CC=C1)C                                                                    :      2.3028:      2.9500:      2.1616:      0.7884:      0.0158:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      3.3136:      3.2500:      2.6912:      0.5588:      0.0147:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      2.9936:      2.9400:      2.5236:      0.4164:      0.0199:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      3.2736:      3.2500:      2.6702:      0.5798:      0.0216:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      9.3613:      5.1600:      5.8594:     -0.6994:      0.0846:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      9.3571:      5.1900:      5.8572:     -0.6672:      0.0811:     YES     : 72-54-8
-:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                    :      4.6658:      3.8700:      3.3995:      0.4705:     10.1370:     NO      : 959-98-8
-:C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                :      3.6643:      2.9100:      2.8749:      0.0351:      4.1578:     NO      : 1031-07-8
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      8.1594:      4.2600:      5.2298:     -0.9698:      2.1198:     YES     : 76-44-8
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      6.1899:      3.4300:      4.1980:     -0.7680:      2.1231:     YES     : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      2.7565:      3.0300:      2.3994:      0.6306:      2.0898:     YES     : 56-38-2
-:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      0.8335:      2.1800:      1.3919:      0.7881:      0.1424:     YES     : 52-85-7
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      5.0781:      2.6000:      3.6155:     -1.0155:      0.0793:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.7853:      1.7000:      2.9383:     -1.2383:      2.1060:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :     -0.5208:      2.8500:      0.6824:      2.1676:      4.1250:     NO      : 950-37-8
-:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      7.9921:      4.7900:      5.1421:     -0.3521:      1.0679:     YES     : 2642-80-0
-:CC1=CC(=CC=C1)O                                                                    :      0.6425:     -0.0300:      1.2919:     -1.3219:      0.0212:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      1.0853:      0.4200:      1.5238:     -1.1038:      0.0296:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      1.2384:      0.3100:      1.6041:     -1.2941:      0.0323:     YES     : 108-43-0
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      4.2202:      4.4400:      3.1661:      1.2739:      4.1416:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      4.2748:      4.3300:      3.1947:      1.1353:      4.1397:     NO      : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      4.4698:      2.3400:      3.2969:     -0.9569:      4.1311:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      7.1744:      6.3000:      4.7137:      1.5863:     14.0551:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      8.7508:      6.6100:      5.5396:      1.0704:     20.0616:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      7.2388:      5.5900:      4.7475:      0.8425:      2.1114:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      8.0862:      5.7100:      5.1914:      0.5186:      2.1218:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      8.5530:      5.8900:      5.4360:      0.4540:      2.1348:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      5.6988:      4.6800:      3.9407:      0.7393:      0.0731:     YES     : 126-71-6
-:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      8.2473:      5.5000:      5.2758:      0.2242:      1.1176:     YES     : 78-30-8
-:CC(=O)OC1=CC=CC=C1                                                                 :      1.0608:      0.8600:      1.5110:     -0.6510:      0.0325:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      3.6405:      2.1700:      2.8624:     -0.6924:      0.0405:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      1.1036:      0.8400:      1.5334:     -0.6934:      1.0344:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      1.9510:      1.3900:      1.9774:     -0.5874:      1.0448:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :      8.4486:      4.9200:      5.3813:     -0.4613:      7.0582:     NO      : 56-55-3
-:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      8.9275:      5.3300:      5.6322:     -0.3022:     12.0704:     NO      : 207-08-9
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     11.4044:      5.6800:      6.9297:     -1.2497:     12.0651:     NO      : 53-70-3
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      7.8376:      5.6100:      5.0612:      0.5488:      0.0755:     YES     : 62796-65-0
-:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                             :      8.8430:      5.3800:      5.5879:     -0.2079:      0.0817:     YES     : 35693-99-3
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      8.8583:      5.9200:      5.5959:      0.3241:      0.0860:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.5741:      5.8600:      5.4470:      0.4130:      0.0807:     YES     : 33025-41-1
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      9.8082:      6.6600:      6.0935:      0.5665:      0.0944:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.7971:      6.5600:      6.0877:      0.4723:      0.0937:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :     10.8288:      5.3500:      6.6282:     -1.2782:      0.1050:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :     10.0770:      5.3100:      6.2343:     -0.9243:      0.0954:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :     10.8177:      5.3200:      6.6224:     -1.3024:      0.1042:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.2155:      6.1000:      6.8307:     -0.7307:      0.1082:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     11.4843:      6.3000:      6.9716:     -0.6716:      0.1092:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     12.3317:      6.5800:      7.4155:     -0.8355:      0.1196:     YES     : 2136-99-4
-:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     12.0518:      7.4700:      7.2689:      0.2011:      0.1179:     YES     : 74472-52-9
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     13.1791:      6.6000:      7.8595:     -1.2595:      0.1300:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      3.8666:      4.7000:      2.9809:      1.7191:      0.0072:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      8.1995:      3.9700:      5.2508:     -1.2808:      2.0889:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      7.4393:      4.0100:      4.8525:     -0.8425:      0.0784:     YES     : 21145-77-7
-:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      6.4033:      3.9600:      4.3098:     -0.3498:      0.0749:     YES     : 13171-00-1
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      6.7198:      3.6200:      4.4756:     -0.8556:      0.0931:     YES     : 4640-01-1
-:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      5.1818:      3.3900:      3.6699:     -0.2799:     10.0789:     NO      : 38102-62-4
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      4.6382:      4.7000:      3.3851:      1.3149:      1.0461:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      3.7297:      4.5500:      2.9092:      1.6408:      1.0729:     YES     : 118-56-9
-:CC1=CC=CC=C1C(=O)OC                                                                :      0.9882:      2.1500:      1.4730:      0.6770:      0.0334:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      1.0392:      0.4600:      1.4997:     -1.0397:      3.0243:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      1.0462:     -0.3500:      1.5034:     -1.8534:      0.0201:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.8576:      0.1700:      1.9284:     -1.7584:      0.0228:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      3.2608:      2.0800:      2.6635:     -0.5835:      0.0605:     YES     : 636-30-6
#:C1=CC=CC=C1                                                                        :      1.5598:      1.9900:      1.7724:      0.2176:      0.0086:     YES     : 71-43-2
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      9.8660:      5.8900:      6.1238:     -0.2338:      0.0863:     YES     : 3424-82-6
#:C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl~:      6.6313:      4.5300:      4.4292:      0.1008:     26.0843:     NO      : 72-20-8
#:[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl     :      7.8604:      4.5900:      5.0731:     -0.4831:     19.1124:     NO      : 1024-57-3
#:C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl           :      7.7857:      5.5000:      5.0340:      0.4660:     10.1257:     NO      : 5103-74-2
#:[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl       :      9.2372:      5.3000:      5.7944:     -0.4944:     10.1362:     NO      : 5103-73-1
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      2.5965:      1.9500:      2.3155:     -0.3655:      0.0717:     YES     : 62-73-7
#:CCOP(=S)(OCC)SCCSCC                                                                :      4.2295:      3.2000:      3.1710:      0.0290:      0.0899:     YES     : 298-04-4
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      4.7754:      3.5400:      3.4570:      0.0830:      0.0982:     YES     : 299-84-3
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.6936:      2.0700:      1.8425:      0.2275:      2.0877:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      5.3902:      4.0000:      3.7791:      0.2209:      1.0932:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                        :      4.0713:      3.2000:      3.0881:      0.1119:      0.1141:     YES     : 3689-24-5
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      4.4463:      3.2900:      3.2846:      0.0054:      0.0907:     YES     : 97-17-6
#:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      4.6160:      2.8000:      3.3735:     -0.5735:      0.1122:     YES     : 22224-92-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      9.2345:      5.4700:      5.7930:     -0.3230:      1.1271:     YES     : 52645-53-1
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      5.1931:      3.2800:      3.6758:     -0.3958:      1.0371:     YES     : 27193-28-8
#:COC1=CC=C(C=C1)Cl                                                                  :      1.7574:      2.3700:      1.8759:      0.4941:      0.0289:     YES     : 623-12-1
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      8.3116:      5.3900:      5.3095:      0.0805:      0.0970:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      7.1727:      4.9400:      4.7129:      0.2271:      0.1206:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      9.1378:      5.8500:      5.7423:      0.1077:      1.1289:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      2.7931:      2.7500:      2.4185:      0.3315:      0.0301:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      3.6405:      2.6600:      2.8624:     -0.2024:      0.0405:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      3.4328:      2.4100:      2.7536:     -0.3436:      0.0291:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      1.9439:      2.1600:      1.9736:      0.1864:      5.0156:     NO      : 124-48-1
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.3835:      1.0400:      1.1562:     -0.1162:      0.0473:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      0.6731:      1.2100:      1.3079:     -0.0979:      2.0271:     YES     : 98-95-3
#:C1=CC=C(C=C1)C#N                                                                   :      0.5457:      1.0400:      1.2412:     -0.2012:      3.0201:     YES     : 100-47-0
#:C1=CC=C2C=CC=CC2=C1                                                                :      3.6738:      2.9900:      2.8799:      0.1101:      0.0327:     YES     : 91-20-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      4.1366:      3.5500:      3.1223:      0.4277:      0.0562:     YES     : 83-32-9
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      9.4053:      5.2300:      5.8824:     -0.6524:     13.0656:     NO      : 205-99-2
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      9.7116:      5.5400:      6.0429:     -0.5029:     18.0751:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      9.8771:      5.6700:      6.1296:     -0.4596:     18.0707:     NO      : 193-39-5
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2                                       :      9.0778:      4.9800:      5.7109:     -0.7309:     12.0736:     NO      : 198-55-0
#:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      4.1368:      3.4700:      3.1224:      0.3476:      0.0382:     YES     : 573-98-8
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      4.6960:      3.5900:      3.4154:      0.1746:      0.0442:     YES     : 581-42-0
#:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      5.0154:      4.1600:      3.5827:      0.5773:      0.0426:     YES     : 2051-60-7
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      6.1428:      4.5200:      4.1733:      0.3467:      0.0547:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      6.6036:      4.2100:      4.4147:     -0.2047:      0.0618:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      7.7309:      5.1200:      5.0053:      0.1147:      0.0739:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      7.4510:      4.8500:      4.8586:     -0.0086:      0.0722:     YES     : 37680-66-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      7.7309:      5.3000:      5.0053:      0.2947:      0.0739:     YES     : 38444-85-8
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      7.4468:      5.0600:      4.8564:      0.2036:      0.0686:     YES     : 7012-37-5
#:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      7.7267:      5.3600:      5.0031:      0.3569:      0.0704:     YES     : 16606-02-3
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      8.0108:      5.2700:      5.1519:      0.1181:      0.0756:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      7.7267:      5.2300:      5.0031:      0.2269:      0.0704:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      8.5783:      5.4900:      5.4492:      0.0408:      0.0843:     YES     : 52663-59-9
#:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      8.5630:      5.6900:      5.4412:      0.2488:      0.0800:     YES     : 2437-79-8
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.2942:      5.4900:      5.3004:      0.1896:      0.0790:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.5741:      5.3100:      5.4470:     -0.1370:      0.0807:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      9.9856:      6.0200:      6.1865:     -0.1665:      0.0981:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      9.2296:      5.7700:      5.7904:     -0.0204:      0.0850:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      9.2296:      6.1100:      5.7904:      0.3196:      0.0850:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      9.5248:      5.6400:      5.9451:     -0.3051:      0.0910:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      9.2407:      5.6000:      5.7962:     -0.1962:      0.0857:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      8.6808:      5.5200:      5.5029:      0.0171:      0.0823:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      9.7015:      5.6700:      6.0376:     -0.3676:      0.0929:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :     10.5249:      6.2100:      6.4690:     -0.2590:      0.0987:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :     11.0977:      6.4800:      6.7690:     -0.2890:      0.1059:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :     10.3569:      6.6100:      6.3810:      0.2290:      0.0971:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     10.3569:      6.3300:      6.3810:     -0.0510:      0.0971:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     10.0770:      6.0300:      6.2343:     -0.2043:      0.0954:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.2155:      6.3600:      6.8307:     -0.4707:      0.1082:     YES     : 35065-30-6
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.2044:      6.9600:      6.8249:      0.1351:      0.1075:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.2044:      6.8600:      6.8249:      0.0351:      0.1075:     YES     : 52712-05-7
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      7.5744:      4.3600:      4.9233:     -0.5633:      0.0757:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      4.2653:      3.4600:      3.1897:      0.2703:      0.0665:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      5.3282:      3.6300:      3.7466:     -0.1166:      0.0686:     YES     : 54464-57-2
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      4.2565:      3.0800:      3.1852:     -0.1052:      0.0767:     YES     : 131-57-7
#:CC(=O)C1=CC=C(C=C1)Cl                                                              :      1.9896:      1.6400:      1.9976:     -0.3576:      0.0319:     YES     : 99-91-2
#:CC1=C(C=C(C=C1)N)C                                                                 :      0.6110:      1.0700:      1.2754:     -0.2054:      0.0421:     YES     : 95-64-7
