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) =37

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%) =100

Defect of Split = 64.12

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.05022 c1=   0.63551
InvTraining set: c0=   1.10599 c1=   0.60615
Calibration set: c0=   1.10730 c1=   0.63219

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   1.0502189 ( 0.0286830) +    0.6355145 ( 0.0055845) * 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
                                 :  0.7843:  0.7818:  0.9672
                                1:  0.0401:  0.0058:  0.0028
                                2:  0.0029:  0.0004:  0.0448
                                3:  0.0294:  0.0929:  0.0011
                                4:  0.0004:  0.0000:  0.0229
                                5:  0.0007:  0.0005:  0.0168
                                6:  0.0014:  0.0518:  0.0109
                                7:  0.0006:  0.0141:  0.0175
                                8:  0.0236:  0.0391:  0.0210
                                9:  0.0008:  0.0575:  0.0001
                               10:  0.0183:  0.0000:  0.0015
Rr2, i.e. average randomized R   :  0.0118:  0.0262:  0.0139
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7784:  0.7685:  0.9602:

 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          =    0.9672
r02         =    0.9669
rr02        =    0.9670
(r2-r02)/r2 =    0.0003 should be < 0.1 [1]
(r2-rr02)/r2=    0.0002 should be < 0.1 [1]
k           =    0.9891 should be 0.85 <  k < 1.15 [1]
kk          =    1.0075 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9498 should be > 0.5 [2]

n           =      70
r2          =    0.9672
r02         =    0.9670
rr02        =    0.9669
(r2-r02)/r2 =    0.0002 should be < 0.1 [1]
(r2-rr02)/r2=    0.0003 should be < 0.1 [1]
k           =    1.0075 should be 0.85 <  k < 1.15 [1]
kk          =    0.9891 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9544 should be > 0.5 [2]

Average Rm2 = 0.9521 should be larger 0.5 [3]
Delta Rm2 = 0.0046 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7843: 0.8791: 0.6115: 0.8950: 0.7697: 0.5388:       :       :       :       :   0.864:   0.747:      251
       P:  71: 0.7818: 0.8808: 0.8333: 0.9023: 0.7679: 0.5305:       :       :       :       :   0.915:   0.801:      247
       C:  70: 0.9672: 0.9831: 0.8803: 0.9818: 0.9652: 0.9140: 0.9709: 0.9665: 0.9779: 0.9521:   0.283:   0.235:     2006

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 ] =       3.9214
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                                :      2.1577:      2.7000:      2.4215:      0.2785:      0.0212:     YES     : 95-50-1
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      2.4344:      3.2900:      2.5973:      0.6927:      0.0222:     YES     : 541-73-1
+:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      3.0899:      3.3600:      3.0139:      0.3461:      0.0286:     YES     : 87-61-6
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      2.9217:      3.4500:      2.9070:      0.5430:      0.0252:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      2.6450:      3.5700:      2.7311:      0.8389:      0.0242:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      3.5771:      4.1800:      3.3235:      0.8565:      0.0316:     YES     : 634-90-2
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      4.5093:      4.3500:      3.9159:      0.4341:      0.0390:     YES     : 608-93-5
+:C1=CC=C(C=C1)Cl                                                                    :      1.2256:      2.4000:      1.8291:      0.5709:      0.0138:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      1.6943:      2.8700:      2.1270:      0.7430:      0.0142:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      3.3904:      4.1700:      3.2049:      0.9651:      0.0256:     YES     : 6639-30-1
+:C1=CC=C(C=C1)Br                                                                    :      1.2029:      2.5100:      1.8147:      0.6953:      2.0108:     YES     : 108-86-1
+:CC1=CC=CC=C1C                                                                      :      1.4443:      2.7000:      1.9681:      0.7319:      0.0070:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      2.5178:      3.1400:      2.6503:      0.4897:      0.0079:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      1.5302:      2.7600:      2.0227:      0.7373:      0.0119:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      2.1387:      2.8600:      2.4094:      0.4506:      0.0089:     YES     : 100-42-5
+:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :      8.1026:      5.7700:      6.1995:     -0.4295:      0.0823:     YES     : 789-02-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      8.0167:      5.4700:      6.1449:     -0.6749:      0.0774:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      6.2629:      4.2600:      5.0304:     -0.7704:      0.0949:     YES     : 72-43-5
+:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      3.6183:      3.0400:      3.3497:     -0.3097:      0.0413:     YES     : 319-84-6
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      5.4443:      5.6500:      4.5102:      1.1398:      2.0938:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      2.6903:      2.3200:      2.7599:     -0.4399:      1.1080:     YES     : 121-75-5
+:CCCSP(=O)(OCC)SCCC                                                                 :      3.4271:      2.2600:      3.2282:     -0.9682:      1.0635:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      1.6893:      2.8900:      2.1238:      0.7662:      2.0887:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      4.7738:      3.6000:      4.0840:     -0.4840:      3.0792:     YES     : 4824-78-6
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      4.7152:      3.1700:      4.0468:     -0.8768:      1.1182:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      1.9970:      3.2200:      2.3194:      0.9006:      0.0836:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      4.1314:      2.8000:      3.6758:     -0.8758:      0.1009:     YES     : 22224-92-6
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      3.6059:      1.0900:      3.3418:     -2.2518:      1.0777:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.3074:      0.3500:      1.8811:     -1.5311:      7.0717:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      0.4291:      0.7700:      1.3229:     -0.5529:      1.0999:     YES     : 1563-66-2
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      6.0392:      5.4800:      4.8882:      0.5918:      0.0597:     YES     : 2642-81-1
+:C1=CC=C(C=C1)O                                                                     :     -0.3113:     -0.5300:      0.8524:     -1.3824:      0.0170:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      0.6262:      0.6000:      1.4482:     -0.8482:      0.0179:     YES     : 123-07-9
+:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      3.3793:      3.6400:      3.1978:      0.4422:      4.0881:     NO      : 7286-69-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      5.4747:      5.8900:      4.5295:      1.3605:     11.0608:     NO      : 5436-43-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      4.1061:      5.0000:      3.6597:      1.3403:      0.0643:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      6.3786:      5.5000:      5.1039:      0.3961:      1.1394:     YES     : 78-30-8
+:CC(Cl)(Cl)Cl                                                                       :      2.1398:      2.7500:      2.4101:      0.3399:      0.0199:     YES     : 71-55-6
+:C1=CC=C(C=C1)N                                                                     :      0.1551:      0.0100:      1.1488:     -1.1388:      0.0248:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                                   :      0.8745:      1.0400:      1.6060:     -0.5660:      3.0172:     YES     : 100-47-0
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      5.5047:      3.8800:      4.5486:     -0.6686:      1.0687:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      6.9257:      4.9100:      5.4516:     -0.5416:      6.0749:     NO      : 218-01-9
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                       :      6.7707:      5.2700:      5.3531:     -0.0831:     12.0869:     NO      : 50-32-8
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      4.7952:      4.5000:      4.0976:      0.4024:      0.0795:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      4.3566:      4.6200:      3.8189:      0.8011:      0.0509:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      5.2888:      4.8900:      4.4113:      0.4787:      0.0584:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      4.7141:      4.5000:      4.0461:      0.4539:      0.0534:     YES     : 33146-45-1
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      5.5655:      4.9900:      4.5872:      0.4028:      0.0594:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      5.9442:      5.3300:      4.8279:      0.5021:      0.0648:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      5.6463:      5.3300:      4.6385:      0.6915:      0.0608:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      5.3696:      5.1800:      4.4627:      0.7173:      0.0598:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      6.1351:      5.3600:      4.9491:      0.4109:      0.0609:     YES     : 16606-02-3
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      7.1531:      5.8900:      5.5961:      0.2939:      0.0732:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      6.7905:      5.7900:      5.3657:      0.4243:      0.0674:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :      7.2339:      6.0600:      5.6475:      0.4125:      0.0747:     YES     : 56558-16-8
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      7.1480:      5.9800:      5.5929:      0.3871:      0.0698:     YES     : 38380-03-9
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :      8.1660:      6.6000:      6.2399:      0.3601:      0.0821:     YES     : 74472-40-5
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      8.0801:      6.5600:      6.1853:      0.3747:      0.0773:     YES     : 74472-44-9
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :      8.9300:      5.6800:      6.7253:     -1.0453:      0.0861:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :      9.2067:      6.2800:      6.9012:     -0.6212:      0.0871:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :      9.8621:      5.7600:      7.3177:     -1.5577:      0.0935:     YES     : 35694-08-7
+:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :      9.5854:      7.4700:      7.1419:      0.3281:      0.0925:     YES     : 74472-52-9
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.5218:      3.9100:      2.6529:      1.2571:      4.0754:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      5.3764:      3.9600:      4.4670:     -0.5070:      0.0766:     YES     : 13171-00-1
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      5.1954:      3.7800:      4.3520:     -0.5720:      0.0755:     YES     : 15323-35-0
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      4.0072:      4.7700:      3.5968:      1.1732:      6.0569:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :      8.9352:      4.9600:      6.7287:     -1.7687:      3.0914:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      1.6311:      1.0400:      2.0868:     -1.0468:      0.0219:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      1.8512:      1.6900:      2.2267:     -0.5367:      0.0362:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.5307:     -0.2800:      1.3875:     -1.6675:      3.0156:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      1.3782:      0.1200:      1.9261:     -1.8061:      0.0199:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      3.8538:      4.0900:      3.4994:      0.5906:      0.0326:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      4.7172:      4.9000:      4.0481:      0.8519:      0.0486:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      1.8028:      3.0700:      2.1959:      0.8741:      0.0118:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      1.2029:      2.7300:      1.8147:      0.9153:      2.0108:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                       :      1.5803:      2.4800:      2.0546:      0.4254:      0.0070:     YES     : 108-88-3
-:CC1=CC(=CC=C1)C                                                                    :      1.8069:      2.9500:      2.1985:      0.7515:      0.0129:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      2.6055:      3.2500:      2.7060:      0.5440:      0.0105:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      2.3633:      2.9400:      2.5521:      0.3879:      0.0159:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      2.6400:      3.2500:      2.7280:      0.5220:      0.0169:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      7.5372:      5.1600:      5.8402:     -0.6802:      0.0721:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      7.4513:      5.1900:      5.7856:     -0.5956:      0.0673:     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                    :      3.9036:      3.8700:      3.5310:      0.3390:     10.1171:     NO      : 959-98-8
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      6.8222:      4.2600:      5.3858:     -1.1258:      2.1003:     YES     : 76-44-8
-:[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       :      7.4067:      5.3000:      5.7573:     -0.4573:     10.1075:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      4.6336:      3.4300:      3.9950:     -0.5650:      2.0993:     YES     : 333-41-5
-:CCOP(=S)(OCC)SCCSCC                                                                :      3.5077:      3.2000:      3.2794:     -0.0794:      0.0809:     YES     : 298-04-4
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      3.9043:      2.6000:      3.5314:     -0.9314:      0.0741:     YES     : 26087-47-8
-:CCOP(=S)(OCC)SCSCC                                                                 :      3.0390:      3.1500:      2.9815:      0.1685:      0.0804:     YES     : 298-02-2
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      2.5488:      1.7000:      2.6700:     -0.9700:      2.0859:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :     -0.2917:      2.8500:      0.8648:      1.9852:      4.1140:     NO      : 950-37-8
-:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      4.3392:      3.2800:      3.8078:     -0.5278:      1.0311:     YES     : 27193-28-8
-:CC1=CC(=CC=C1)O                                                                    :      0.4341:     -0.0300:      1.3261:     -1.3561:      0.0184:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      0.4047:      0.4200:      1.3074:     -0.8874:      0.0249:     YES     : 108-68-9
-:C1=CC=C(C(=C1)O)Cl                                                                 :     -0.1767:      0.5600:      0.9380:     -0.3780:      0.0259:     YES     : 95-57-8
-:C1=CC(=CC(=C1)Cl)O                                                                 :      0.8976:      0.3100:      1.6206:     -1.3106:      0.0254:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      3.1804:      2.6500:      3.0714:     -0.4214:      0.0518:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      3.2439:      4.4400:      3.1118:      1.3282:      4.1008:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      3.7446:      4.3300:      3.4300:      0.9000:      4.0956:     NO      : 834-12-8
-:CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C                                                      :      3.4019:      3.6000:      3.2122:      0.3878:      4.0917:     NO      : 139-40-2
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      3.9026:      2.3400:      3.5304:     -1.1904:      4.0865:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      5.9555:      6.3000:      4.8350:      1.4650:     14.0570:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      6.8888:      6.5200:      5.4282:      1.0918:     17.0599:     NO      : 68631-49-2
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      7.5455:      6.6100:      5.8455:      0.7645:     20.0618:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      5.8736:      5.5900:      4.7830:      0.8070:      2.1084:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      6.5291:      5.7100:      5.1996:      0.5104:      2.1148:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      6.6637:      5.8900:      5.2851:      0.6049:      2.1237:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      4.3690:      4.6800:      3.8268:      0.8532:      0.0720:     YES     : 126-71-6
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                               :      7.9187:      5.7700:      6.0826:     -0.3126:      1.1487:     YES     : 563-04-2
-:CC(=O)OC1=CC=CC=C1                                                                 :      0.6165:      0.8600:      1.4420:     -0.5820:      0.0324:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      2.7953:      2.1700:      2.8267:     -0.6567:      0.0263:     YES     : 79-34-5
-:C1=CC(=CC=C1N)Cl                                                                   :      1.0198:      0.8400:      1.6983:     -0.8583:      1.0264:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      1.6752:      1.3900:      2.1149:     -0.7249:      1.0328:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :      6.5501:      4.9200:      5.2129:     -0.2929:      7.0721:     NO      : 56-55-3
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :      8.9446:      5.6800:      6.7347:     -1.0547:     12.0783:     NO      : 53-70-3
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      6.2209:      5.3000:      5.0037:      0.2963:      0.0658:     YES     : 38444-85-8
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      6.3017:      5.6100:      5.0551:      0.5549:      0.0673:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      7.1531:      5.9200:      5.5961:      0.3239:      0.0732:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      6.7905:      5.8600:      5.3657:      0.4943:      0.0674:     YES     : 33025-41-1
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :      7.5106:      6.1000:      5.8233:      0.2767:      0.0757:     YES     : 41464-51-1
-:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      7.9170:      5.6000:      6.0816:     -0.4816:      0.0772:     YES     : 65510-44-3
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      7.8035:      6.6600:      6.0094:      0.6506:      0.0763:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      7.7211:      6.5600:      5.9571:      0.6029:      0.0777:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      8.6548:      5.3500:      6.5505:     -1.2005:      0.0822:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      7.9978:      5.3100:      6.1330:     -0.8230:      0.0787:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      8.5725:      5.3200:      6.4982:     -1.1782:      0.0836:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.0123:      6.1000:      6.7777:     -0.6777:      0.0847:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :      9.2067:      6.3000:      6.9012:     -0.6012:      0.0871:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :      9.8621:      6.5800:      7.3177:     -0.7377:      0.0935:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     10.5176:      6.6000:      7.7343:     -1.1343:      0.1000:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      3.0986:      4.7000:      3.0194:      1.6806:      0.0032:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      6.4284:      3.9700:      5.1356:     -1.1656:      2.0934:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      5.6641:      4.0100:      4.6499:     -0.6399:      0.0760:     YES     : 21145-77-7
-:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      3.3592:      3.0200:      3.1850:     -0.1650:      0.0839:     YES     : 3380-34-5
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      5.1358:      3.6200:      4.3141:     -0.6941:      0.0882:     YES     : 4640-01-1
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      4.0446:      4.7000:      3.6206:      1.0794:      1.0433:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      2.7249:      4.5500:      2.7819:      1.7681:      1.0757:     YES     : 118-56-9
-:CC1=CC=CC=C1C(=O)OC                                                                :      0.4805:      2.1500:      1.3556:      0.7944:      0.0324:     YES     : 89-71-4
-:C1=CC(=CC(=C1)Br)O                                                                 :      0.8987:      0.4600:      1.6214:     -1.1614:      3.0208:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      0.9094:     -0.3500:      1.6282:     -1.9782:      0.0194:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.6549:      0.1700:      2.1019:     -1.9319:      0.0209:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      2.7833:      2.0800:      2.8191:     -0.7391:      0.0437:     YES     : 636-30-6
#:C1=CC(=CC=C1Cl)Cl                                                                  :      2.2662:      2.9300:      2.4904:      0.4396:      0.0188:     YES     : 106-46-7
#:C1=CC=CC=C1                                                                        :      1.1116:      1.9900:      1.7567:      0.2333:      0.0066:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                      :      2.0491:      2.7900:      2.3524:      0.4376:      0.0075:     YES     : 100-41-4
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      7.9035:      5.8900:      6.0730:     -0.1830:      0.0746:     YES     : 3424-82-6
#:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      3.7587:      3.1500:      3.4389:     -0.2889:     12.1103:     NO      : 7421-93-4
#:[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     :      6.2473:      4.5900:      5.0205:     -0.4305:     19.0887:     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           :      6.1465:      5.5000:      4.9564:      0.5436:     10.1006:     NO      : 5103-74-2
#:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      3.1635:      2.5400:      3.0606:     -0.5206:      5.1282:     NO      : 86-50-0
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      1.7341:      1.9500:      2.1522:     -0.2022:      0.0713:     YES     : 62-73-7
#:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      0.9750:      2.1800:      1.6699:      0.5101:      0.1280:     YES     : 52-85-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      3.8351:      3.5400:      3.4875:      0.0525:      0.0828:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      3.8167:      3.2600:      3.4758:     -0.2158:      2.1110:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.6082:      2.0700:      2.0723:     -0.0023:      2.0866:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      4.4410:      4.0000:      3.8726:      0.1274:      1.0783:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      3.7319:      3.2900:      3.4219:     -0.1319:      0.0788:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      6.8592:      5.4700:      5.4093:      0.0607:      1.1322:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      6.2095:      4.7900:      4.9965:     -0.2065:      1.0594:     YES     : 2642-80-0
#:CCCCCCCCCC1=CC=CC=C1O                                                              :      4.6375:      3.4900:      3.9974:     -0.5074:      1.0138:     YES     : 25154-52-3
#:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      2.2882:      2.9400:      2.5044:      0.4356:      4.0988:     NO      : 1610-18-0
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      6.7639:      5.3900:      5.3488:      0.0412:      0.1042:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      5.5482:      4.9400:      4.5762:      0.3638:      0.1397:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      7.0886:      5.8500:      5.5551:      0.2949:      1.1457:     YES     : 78-32-0
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      2.7953:      2.6600:      2.8267:     -0.1667:      0.0263:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      2.5962:      2.4100:      2.7002:     -0.2902:      0.0186:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      1.6496:      2.1600:      2.0985:      0.0615:      5.0119:     NO      : 124-48-1
#:C(Br)(Br)Br                                                                        :      1.6508:      1.8700:      2.0993:     -0.2293:      8.0073:     NO      : 75-25-2
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.2502:      1.0400:      1.2092:     -0.1692:      0.0389:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      0.6948:      1.2100:      1.4918:     -0.2818:      2.0290:     YES     : 98-95-3
#:C1=CC=C2C=CC=CC2=C1                                                                :      2.7642:      2.9900:      2.8069:      0.1831:      0.0387:     YES     : 91-20-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      3.5472:      3.5500:      3.3045:      0.2455:      0.0690:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      4.3264:      3.9700:      3.7997:      0.1703:      0.0790:     YES     : 120-12-7
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      6.6554:      5.2300:      5.2798:     -0.0498:     13.0806:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      6.3645:      5.3300:      5.0950:      0.2350:     12.0869:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      6.8937:      5.5400:      5.4312:      0.1088:     18.0881:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      6.8061:      5.6700:      5.3756:      0.2944:     18.0865:     NO      : 193-39-5
#:CC1=CC=CC2=CC=CC=C12                                                               :      3.7996:      3.2600:      3.4649:     -0.2049:      1.0305:     YES     : 90-12-0
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      3.6341:      3.5900:      3.3598:      0.2302:      0.0467:     YES     : 581-42-0
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      4.9908:      4.5200:      4.2220:      0.2980:      0.0544:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      5.2888:      4.2100:      4.4113:     -0.2013:      0.0584:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      6.2209:      5.1200:      5.0037:      0.1163:      0.0658:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      5.9442:      4.8500:      4.8279:      0.0221:      0.0648:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      5.8584:      5.0600:      4.7733:      0.2867:      0.0599:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      6.4976:      5.2700:      5.1796:      0.0904:      0.0668:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      6.1351:      5.2300:      4.9491:      0.2809:      0.0609:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      6.8764:      5.4900:      5.4203:      0.0697:      0.0722:     YES     : 52663-59-9
#:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      6.5138:      5.4900:      5.1898:      0.3002:      0.0664:     YES     : 32598-10-0
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      6.7905:      5.3100:      5.3657:     -0.0557:      0.0674:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      8.0852:      6.0200:      6.1885:     -0.1685:      0.0806:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      7.3424:      5.7700:      5.7164:      0.0536:      0.0722:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      7.3424:      6.1100:      5.7164:      0.3936:      0.0722:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      7.7873:      5.6400:      5.9991:     -0.3591:      0.0767:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      7.4247:      5.6000:      5.7687:     -0.1687:      0.0708:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      6.8713:      5.5200:      5.4170:      0.1030:      0.0688:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      7.7227:      5.6700:      5.9581:     -0.2881:      0.0748:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      8.2140:      6.2100:      6.2703:     -0.0603:      0.0789:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      8.8492:      6.4800:      6.6740:     -0.1940:      0.0846:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      8.2745:      6.7200:      6.3088:      0.4112:      0.0797:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      8.2745:      6.6100:      6.3088:      0.3012:      0.0797:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      8.2745:      6.3300:      6.3088:      0.0212:      0.0797:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      7.9978:      6.0300:      6.1330:     -0.1030:      0.0787:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.0123:      6.3600:      6.7777:     -0.4177:      0.0847:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      8.7356:      6.7800:      6.6018:      0.1782:      0.0837:     YES     : 52663-71-5
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      8.9300:      6.9600:      6.7253:      0.2347:      0.0861:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      8.9300:      6.8600:      6.7253:      0.1347:      0.0861:     YES     : 52712-05-7
#:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                             :      3.5809:      4.1500:      3.3260:      0.8240:      4.0743:     NO      : 145-39-1
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      5.7542:      4.3600:      4.7071:     -0.3471:      0.0722:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      3.1579:      3.4600:      3.0571:      0.4029:      0.0651:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      4.0954:      3.6300:      3.6529:     -0.0229:      0.0660:     YES     : 54464-57-2
#:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      4.0833:      3.3900:      3.6452:     -0.2552:     10.0895:     NO      : 38102-62-4
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      3.3534:      3.0800:      3.1813:     -0.1013:      0.0830:     YES     : 131-57-7
