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) =41

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 = 60.16

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.10085 c1=   0.45131
InvTraining set: c0=   1.21311 c1=   0.42243
Calibration set: c0=   1.08133 c1=   0.45361

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   1.1008492 ( 0.0322020) +    0.4513110 ( 0.0043103) * 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
                                 :  0.7728:  0.7647:  0.9555
                                1:  0.0145:  0.0022:  0.0081
                                2:  0.0007:  0.0001:  0.0015
                                3:  0.0133:  0.0354:  0.0007
                                4:  0.0022:  0.0040:  0.0110
                                5:  0.0516:  0.0016:  0.0259
                                6:  0.0135:  0.0106:  0.0009
                                7:  0.0015:  0.0047:  0.0036
                                8:  0.0176:  0.0474:  0.0006
                                9:  0.0043:  0.0002:  0.0264
                               10:  0.0041:  0.0006:  0.0081
Rr2, i.e. average randomized R   :  0.0123:  0.0107:  0.0087
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.7666:  0.7594:  0.9511:

 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          =    0.9555
r02         =    0.9531
rr02        =    0.9555
(r2-r02)/r2 =    0.0024 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    0.9951 should be 0.85 <  k < 1.15 [1]
kk          =    1.0002 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9093 should be > 0.5 [2]

n           =      70
r2          =    0.9555
r02         =    0.9555
rr02        =    0.9531
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0024 should be < 0.1 [1]
k           =    1.0002 should be 0.85 <  k < 1.15 [1]
kk          =    0.9951 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.9507 should be > 0.5 [2]

Average Rm2 = 0.9300 should be larger 0.5 [3]
Delta Rm2 = 0.0414 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.7728: 0.8718: 0.6432: 0.9031: 0.7564: 0.5535:       :       :       :       :   0.848:   0.717:      235
       P:  71: 0.7647: 0.8719: 0.6416: 0.9028: 0.7490: 0.5136:       :       :       :       :   0.916:   0.786:      224
       C:  70: 0.9555: 0.9771: 0.9649: 0.9762: 0.9524: 0.8946: 0.9634: 0.9555: 0.9662: 0.9300:   0.336:   0.272:     1460

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 ] =       2.9872
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                                :      3.0456:      2.7000:      2.4754:      0.2246:      0.0348:     YES     : 95-50-1
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      3.2354:      3.2900:      2.5610:      0.7290:      0.0357:     YES     : 541-73-1
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      3.8691:      3.4500:      2.8470:      0.6030:      0.0478:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      3.6793:      3.5700:      2.7613:      0.8087:      0.0469:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      5.0013:      4.1800:      3.3580:      0.8220:      0.0621:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      1.7235:      2.4000:      1.8787:      0.5213:      0.0196:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      2.3613:      2.8700:      2.1665:      0.7035:      0.0204:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      4.5068:      4.1700:      3.1348:      1.0352:      0.0487:     YES     : 6639-30-1
+:CC1=CC=CC=C1                                                                       :      2.1435:      2.4800:      2.0683:      0.4117:      0.0087:     YES     : 108-88-3
+:CCC1=CC=CC=C1                                                                      :      2.7813:      2.7900:      2.3561:      0.4339:      0.0096:     YES     : 100-41-4
+:CC1=CC=CC=C1C                                                                      :      1.7050:      2.7000:      1.8703:      0.8297:      0.0089:     YES     : 95-47-6
+:CCCC1=CC=CC=C1                                                                     :      3.4191:      3.1400:      2.6439:      0.4961:      0.0105:     YES     : 103-65-1
+:CC1=CC=C(C=C1)C                                                                    :      2.0983:      2.7600:      2.0478:      0.7122:      0.0129:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      2.9684:      2.8600:      2.4405:      0.4195:      0.0107:     YES     : 100-42-5
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :     11.2902:      5.4700:      6.1962:     -0.7262:      0.1206:     YES     : 50-29-3
+:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      9.2319:      4.2600:      5.2673:     -1.0073:      0.1236:     YES     : 72-43-5
+:[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     :      8.5337:      4.5900:      4.9522:     -0.3622:     14.1576:     NO      : 1024-57-3
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      8.2287:      5.6500:      4.8146:      0.8354:      0.1388:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      3.5237:      2.3200:      2.6911:     -0.3711:      1.1172:     YES     : 121-75-5
+:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      4.7576:      2.5400:      3.2480:     -0.7080:      3.1794:     NO      : 86-50-0
+:CCCSP(=O)(OCC)SCCC                                                                 :      3.9936:      2.2600:      2.9032:     -0.6432:      1.0768:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      2.2020:      2.8900:      2.0946:      0.7954:      2.0874:     YES     : 122-14-5
+:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      5.3619:      3.2600:      3.5208:     -0.2608:      1.1351:     YES     : 18854-01-8
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      6.0522:      3.1700:      3.8323:     -0.6623:      1.1380:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      3.1040:      3.2200:      2.5017:      0.7183:      0.0962:     YES     : 55-38-9
+:CCOP(=S)(CC)SC1=CC=CC=C1                                                           :      5.7821:      3.4400:      3.7104:     -0.2704:      0.0683:     YES     : 994-22-9
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      4.4687:      1.0900:      3.1176:     -2.0276:      1.0949:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.8527:      0.3500:      1.9370:     -1.5870:      7.0918:     NO      : 116-06-3
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      8.7160:      5.4800:      5.0345:      0.4455:      0.0813:     YES     : 2642-81-1
+:CCCCCCCCCC1=CC=CC=C1O                                                              :      6.2458:      3.4900:      3.9197:     -0.4297:      1.0196:     YES     : 25154-52-3
+:C1=CC=C(C=C1)O                                                                     :     -0.1057:     -0.5300:      1.0531:     -1.5831:      0.0184:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      1.1698:      0.6000:      1.6288:     -1.0288:      0.0202:     YES     : 123-07-9
+:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      5.1696:      4.2500:      3.4339:      0.8161:      2.1563:     YES     : 5915-41-3
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      7.4399:      5.8900:      4.4586:      1.4314:     11.0706:     NO      : 5436-43-1
+:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      9.1048:      6.5200:      5.2099:      1.3101:     17.0689:     NO      : 68631-49-2
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      5.6959:      5.0000:      3.6715:      1.3285:      0.0646:     YES     : 126-73-8
+:C1=CC=C(C=C1)N                                                                     :      0.2559:      0.0100:      1.2163:     -1.2063:      1.0198:     YES     : 62-53-3
+:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      5.7814:      3.1700:      3.7101:     -0.5401:      1.0818:     YES     : 260-94-6
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      7.2591:      3.8800:      4.3770:     -0.4970:      1.0602:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4                                                 :      6.2663:      4.3500:      3.9289:      0.4211:      0.1034:     YES     : 206-44-0
+:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2                                               :      6.8129:      4.4100:      4.1756:      0.2344:      1.0982:     YES     : 129-00-0
+:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      9.4930:      4.9100:      5.3851:     -0.4751:      1.0991:     YES     : 218-01-9
+:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      8.7742:      5.3300:      5.0607:      0.2693:      6.1099:     NO      : 207-08-9
+:CC1=CC=CC2=CC=CC=C12                                                               :      5.2051:      3.2600:      3.4500:     -0.1900:      1.0377:     YES     : 90-12-0
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      6.1210:      4.6200:      3.8633:      0.7567:      0.0642:     YES     : 2051-62-9
+:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      7.4431:      4.8900:      4.4600:      0.4300:      0.0794:     YES     : 16605-91-7
+:C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl                                                   :      7.6329:      4.9900:      4.5456:      0.4444:      0.0804:     YES     : 34883-41-5
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      8.5754:      5.3300:      4.9710:      0.3590:      0.0937:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      7.9406:      5.3300:      4.6845:      0.6455:      0.0897:     YES     : 15862-07-4
+:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      7.7508:      5.1800:      4.5989:      0.5811:      0.0887:     YES     : 35693-92-6
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      8.3718:      5.3600:      4.8791:      0.4809:      0.0906:     YES     : 16606-02-3
+:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :     10.0872:      5.9200:      5.6533:      0.2667:      0.1098:     YES     : 41464-43-1
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      9.5041:      5.7900:      5.3901:      0.3999:      0.1048:     YES     : 32598-11-1
+:C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                         :     10.3949:      6.0600:      5.7922:      0.2678:      0.1191:     YES     : 56558-16-8
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :     10.0016:      5.9800:      5.6147:      0.3653:      0.1151:     YES     : 38380-03-9
+:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :     10.9107:      5.6000:      6.0250:     -0.4250:      0.1229:     YES     : 65510-44-3
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :     11.7170:      6.6000:      6.3889:      0.2111:      0.1343:     YES     : 74472-40-5
+:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     11.3236:      6.5600:      6.2113:      0.3487:      0.1303:     YES     : 74472-44-9
+:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.4559:      6.7800:      6.7223:      0.0577:      0.1446:     YES     : 52663-71-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :     12.5405:      5.6800:      6.7605:     -1.0805:      0.1474:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     12.7302:      6.2800:      6.8461:     -0.5661:      0.1484:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     13.8625:      5.7600:      7.3572:     -1.5972:      0.1626:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      2.8077:      3.9100:      2.3680:      1.5420:      4.0673:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      7.4044:      3.9600:      4.4425:     -0.4825:      0.0797:     YES     : 13171-00-1
+:CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C                                           :      7.7529:      3.7800:      4.5998:     -0.8198:      0.0809:     YES     : 15323-35-0
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      6.0331:      4.7700:      3.8236:      0.9464:      6.0611:     NO      : 83834-59-7
+:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      5.4944:      3.3900:      3.5805:     -0.1905:      9.0792:     NO      : 38102-62-4
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :     11.1585:      4.9600:      6.1368:     -1.1768:      3.1054:     NO      : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      2.0778:      1.0400:      2.0386:     -0.9986:      0.0229:     YES     : 98-86-2
+:C1=CC(=CC=C1O)F                                                                    :      0.9975:     -0.2800:      1.5510:     -1.8310:      3.0178:     NO      : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      1.6258:      0.1200:      1.8346:     -1.7146:      0.0217:     YES     : 60-12-8
-:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      4.3676:      3.3600:      3.0720:      0.2880:      0.0500:     YES     : 87-61-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      5.1911:      4.0900:      3.4437:      0.6463:      0.0630:     YES     : 95-94-3
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      6.3234:      4.3500:      3.9547:      0.3953:      0.0773:     YES     : 608-93-5
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      7.4864:      4.9000:      4.4795:      0.4205:      0.0936:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.0525:      3.0700:      2.0272:      1.0428:      0.0193:     YES     : 95-49-8
-:C1=CC=C(C=C1)Br                                                                    :      1.3762:      2.5100:      1.7219:      0.7881:      2.0113:     YES     : 108-86-1
-:C1=CC=C(C=C1)I                                                                     :      1.3762:      2.7300:      1.7219:      1.0081:      2.0113:     YES     : 591-50-4
-:CC1=CC(=CC=C1)C                                                                    :      2.2881:      2.9500:      2.1335:      0.8165:      0.0138:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      3.6997:      3.2500:      2.7706:      0.4794:      0.0129:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      3.2065:      2.9400:      2.5480:      0.3920:      0.0171:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      3.3963:      3.2500:      2.6336:      0.6164:      0.0181:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :     10.9832:      5.1600:      6.0577:     -0.8977:      0.1097:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :     10.5898:      5.1900:      5.8801:     -0.6901:      0.1057:     YES     : 72-54-8
-:C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl              :      9.1424:      5.2500:      5.2269:      0.0231:     12.1290:     NO      : 309-00-2
-:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                    :      4.9431:      3.8700:      3.3317:      0.5383:      7.1724:     NO      : 959-98-8
-:C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl                                   :      4.8154:      3.3600:      3.2741:      0.0859:      7.1667:     NO      : 53494-70-5
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      9.6328:      4.2600:      5.4482:     -1.1882:      0.1536:     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       :     10.1732:      5.3000:      5.6921:     -0.3921:      7.1769:     NO      : 5103-73-1
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      6.4033:      3.4300:      3.9907:     -0.5607:      0.1381:     YES     : 333-41-5
-:CCOP(=S)(OCC)SCCSCC                                                                :      4.6672:      3.2000:      3.2072:     -0.0072:      0.1030:     YES     : 298-04-4
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      5.4086:      2.6000:      3.5418:     -0.9418:      0.0830:     YES     : 26087-47-8
-:CCOP(=S)(OCC)SCSCC                                                                 :      4.0295:      3.1500:      2.9194:      0.2306:      0.1021:     YES     : 298-02-2
-:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      6.1052:      3.6000:      3.8562:     -0.2562:      3.0967:     NO      : 4824-78-6
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.5944:      1.7000:      2.7230:     -1.0230:      0.1246:     YES     : 297-97-2
-:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      4.9213:      2.8000:      3.3219:     -0.5219:      1.1058:     YES     : 22224-92-6
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :     -0.8205:      2.8500:      0.7305:      2.1195:      4.1363:     NO      : 950-37-8
-:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      5.8668:      3.2800:      3.7486:     -0.4686:      1.0299:     YES     : 27193-28-8
-:CC1=CC(=CC=C1)O                                                                    :      0.7218:     -0.0300:      1.4266:     -1.4566:      0.0202:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      1.2978:      0.4200:      1.6866:     -1.2666:      0.0271:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      1.4061:      0.3100:      1.7354:     -1.4254:      0.0345:     YES     : 108-43-0
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      4.9028:      4.4400:      3.3135:      1.1265:      3.1575:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      4.1514:      4.3300:      2.9744:      1.3556:      2.1633:     YES     : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      4.6831:      2.3400:      3.2144:     -0.8744:      2.1522:     YES     : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      8.1311:      6.3000:      4.7705:      1.5295:     14.0661:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      9.8886:      6.6100:      5.5637:      1.0463:     20.0708:     NO      : 207122-16-5
-:COC1=CC=C(C=C1)Cl                                                                  :      1.8125:      2.3700:      1.9189:      0.4511:      0.0333:     YES     : 623-12-1
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      7.8892:      5.5900:      4.6613:      0.9287:      2.1317:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      9.0215:      5.7100:      5.1723:      0.5377:      2.1459:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      9.8605:      5.8900:      5.5510:      0.3390:      2.1603:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      6.5378:      4.6800:      4.0514:      0.6286:      0.0720:     YES     : 126-71-6
-:CC(=O)OC1=CC=CC=C1                                                                 :      1.0731:      0.8600:      1.5851:     -0.7251:      0.0342:     YES     : 122-79-2
-:CC(Cl)(Cl)Cl                                                                       :      3.4054:      2.7500:      2.6378:      0.1122:      0.0385:     YES     : 71-55-6
-:C1=CC(=CC=C1N)Cl                                                                   :      1.7065:      0.8400:      1.8710:     -1.0310:      2.0275:     YES     : 106-47-8
-:C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1                                        :      9.2131:      5.4100:      5.2588:      0.1512:      6.1092:     NO      : 215-58-7
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     12.1056:      5.6800:      6.5643:     -0.8843:      8.0945:     NO      : 53-70-3
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      9.0729:      5.6100:      5.1955:      0.4145:      0.1039:     YES     : 62796-65-0
-:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :     10.0872:      5.8900:      5.6533:      0.2367:      0.1098:     YES     : 74338-24-2
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      9.5041:      5.8600:      5.3901:      0.4699:      0.1048:     YES     : 33025-41-1
-:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      9.3143:      5.4900:      5.3045:      0.1855:      0.1039:     YES     : 32598-10-0
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :     10.5847:      6.1000:      5.8778:      0.2222:      0.1201:     YES     : 41464-51-1
-:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     11.1338:      6.6600:      6.1257:      0.5343:      0.1294:     YES     : 51908-16-8
-:C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     11.0286:      6.5600:      6.0782:      0.4818:      0.1313:     YES     : 33979-03-2
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :     12.1482:      5.3500:      6.5834:     -1.2334:      0.1352:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :     11.2184:      5.3100:      6.1638:     -0.8538:      0.1322:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :     12.0429:      5.3200:      6.5360:     -1.2160:      0.1371:     YES     : 32774-16-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     12.7302:      6.3000:      6.8461:     -0.5461:      0.1484:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     13.8625:      6.5800:      7.3572:     -0.7772:      0.1626:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     14.9948:      6.6000:      7.8682:     -1.2682:      0.1769:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      4.4986:      4.7000:      3.1311:      1.5689:      0.0062:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      8.8714:      3.9700:      5.1046:     -1.1346:      1.0900:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      8.3907:      4.0100:      4.8876:     -0.8776:      0.0818:     YES     : 21145-77-7
-:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      7.6596:      3.6200:      4.5577:     -0.9377:      0.1187:     YES     : 4640-01-1
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      5.2741:      4.7000:      3.4811:      1.2189:      1.0482:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      4.6304:      4.5500:      3.1906:      1.3594:      1.0823:     YES     : 118-56-9
-:CC1=CC=CC=C1C(=O)OC                                                                :      0.6345:      2.1500:      1.3872:      0.7628:      0.0344:     YES     : 89-71-4
-:CC1=C(C=C(C=C1)N)C                                                                 :      1.7619:      1.0700:      1.8960:     -0.8260:      2.0233:     YES     : 95-64-7
-:C1=CC(=C(C=C1Cl)Cl)N                                                               :      2.4014:      1.6900:      2.1846:     -0.4946:      1.0481:     YES     : 554-00-7
-:C1=CC(=CC(=C1)Br)O                                                                 :      1.0577:      0.4600:      1.5782:     -1.1182:      3.0222:     NO      : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      0.9880:     -0.3500:      1.5467:     -1.8967:      0.0208:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      1.8155:      0.1700:      1.9202:     -1.7502:      0.0226:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      3.7235:      2.0800:      2.7813:     -0.7013:      1.0633:     YES     : 636-30-6
#:C1=CC=CC=C1                                                                        :      1.5058:      1.9900:      1.7804:      0.2096:      0.0078:     YES     : 71-43-2
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :     11.3601:      5.8900:      6.2278:     -0.3378:      0.1117:     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~:      8.0842:      4.5300:      4.7493:     -0.2193:     21.1278:     NO      : 72-20-8
#:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      5.0666:      3.1500:      3.3874:     -0.2374:      6.1672:     NO      : 7421-93-4
#: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            :      7.9646:      5.4900:      4.6954:      0.7946:      7.1619:     NO      : 5103-71-9
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      2.8138:      1.9500:      2.3708:     -0.4208:      0.0814:     YES     : 62-73-7
#:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      0.8594:      2.1800:      1.4887:      0.6913:      1.1330:     YES     : 52-85-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      5.1781:      3.5400:      3.4378:      0.1022:      0.1073:     YES     : 299-84-3
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.5498:      2.0700:      1.8003:      0.2697:      2.0847:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      6.2400:      4.0000:      3.9170:      0.0830:      1.1009:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                        :      5.1144:      3.2000:      3.4090:     -0.2090:      0.1086:     YES     : 3689-24-5
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      5.4404:      3.2900:      3.5561:     -0.2661:      0.0950:     YES     : 97-17-6
#:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :     10.5939:      5.4700:      5.8820:     -0.4120:      0.1482:     YES     : 52645-53-1
#:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      8.9031:      4.7900:      5.1189:     -0.3289:      1.0872:     YES     : 2642-80-0
#:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      5.2029:      3.6400:      3.4490:      0.1910:      3.1406:     NO      : 7286-69-3
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      9.2396:      5.3900:      5.2708:      0.1192:      0.1106:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      7.6357:      4.9400:      4.5469:      0.3931:      0.1309:     YES     : 115-86-6
#:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      9.1400:      5.5000:      5.2258:      0.2742:      1.1290:     YES     : 78-30-8
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      9.9694:      5.8500:      5.6002:      0.2498:      0.1414:     YES     : 78-32-0
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      4.5377:      2.6600:      3.1488:     -0.4888:      0.0528:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      4.2142:      2.4100:      3.0028:     -0.5928:      0.0399:     YES     : 79-01-6
#:C(Cl)(Br)Br                                                                        :      2.0719:      2.1600:      2.0359:      0.1241:      5.0171:     NO      : 124-48-1
#:C1=CC=C(C(=C1)N)Cl                                                                 :      1.5769:      1.0400:      1.8125:     -0.7725:      2.0309:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      0.2408:      1.2100:      1.2095:      0.0005:      2.0253:     YES     : 98-95-3
#:C1=CC=C(C=C1)C#N                                                                   :      0.3403:      1.0400:      1.2544:     -0.2144:      3.0205:     NO      : 100-47-0
#:C1=CC=C2C=CC=CC2=C1                                                                :      4.2522:      2.9900:      3.0199:     -0.0299:      0.0472:     YES     : 91-20-3
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      9.1928:      5.2300:      5.2497:     -0.0197:      6.1105:     NO      : 205-99-2
#:C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4                                       :      9.4851:      5.1400:      5.3816:     -0.2416:      6.1033:     NO      : 192-97-2
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      9.1437:      5.5400:      5.2275:      0.3125:     12.1094:     NO      : 191-24-2
#:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      9.5250:      5.6700:      5.3996:      0.2704:     12.1121:     NO      : 193-39-5
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2                                       :      8.7403:      4.9800:      5.0455:     -0.0655:      6.1093:     NO      : 198-55-0
#:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      4.8448:      3.4700:      3.2873:      0.1827:      0.0522:     YES     : 573-98-8
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      5.0332:      3.5900:      3.3724:      0.2176:      0.0546:     YES     : 581-42-0
#:C1=CC=C(C=C1)C2=CC=CC=C2Cl                                                         :      5.4863:      4.1600:      3.5769:      0.5831:      0.0602:     YES     : 2051-60-7
#:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      6.8083:      4.5200:      4.1735:      0.3465:      0.0754:     YES     : 13029-08-8
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      7.4431:      4.2100:      4.4600:     -0.2500:      0.0794:     YES     : 34883-43-7
#:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      6.6186:      4.5000:      4.0879:      0.4121:      0.0745:     YES     : 33146-45-1
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      8.7651:      5.1200:      5.0567:      0.0633:      0.0946:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      8.5754:      4.8500:      4.9710:     -0.1210:      0.0937:     YES     : 37680-66-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      8.7651:      5.3000:      5.0567:      0.2433:      0.0946:     YES     : 38444-85-8
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      8.1820:      5.0600:      4.7935:      0.2665:      0.0896:     YES     : 7012-37-5
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      8.9549:      5.2700:      5.1423:      0.1277:      0.0955:     YES     : 37680-69-6
#:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      8.3718:      5.2300:      4.8791:      0.3509:      0.0906:     YES     : 38444-90-5
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      9.8974:      5.4900:      5.5677:     -0.0777:      0.1089:     YES     : 52663-59-9
#:C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl                                             :      9.3988:      5.6900:      5.3426:      0.3474:      0.1067:     YES     : 2437-79-8
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                             :      9.5886:      5.3800:      5.4283:     -0.0483:      0.1077:     YES     : 35693-99-3
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      9.5041:      5.3100:      5.3901:     -0.0801:      0.1048:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :     11.4092:      6.0200:      6.2500:     -0.2300:      0.1250:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :     10.0861:      5.7700:      5.6528:      0.1172:      0.1180:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :     10.0861:      6.1100:      5.6528:      0.4572:      0.1180:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :     10.7745:      5.6400:      5.9635:     -0.3235:      0.1210:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :     10.1914:      5.6000:      5.7003:     -0.1003:      0.1161:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      9.8118:      5.5200:      5.5290:     -0.0090:      0.1142:     YES     : 56558-17-9
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :     10.8261:      5.6700:      5.9868:     -0.3168:      0.1200:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :     11.6954:      6.2100:      6.3791:     -0.1691:      0.1267:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :     12.2327:      6.4800:      6.6216:     -0.1416:      0.1381:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :     11.4082:      6.7200:      6.2495:      0.4705:      0.1332:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :     11.4082:      6.6100:      6.2495:      0.3605:      0.1332:     YES     : 52712-04-6
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     11.4082:      6.3300:      6.2495:      0.0805:      0.1332:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     11.2184:      6.0300:      6.1638:     -0.1338:      0.1322:     YES     : 60145-22-4
#:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.6457:      6.3600:      6.8080:     -0.4480:      0.1455:     YES     : 35065-30-6
#:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.6457:      6.1000:      6.8080:     -0.7080:      0.1455:     YES     : 52663-70-4
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.5405:      6.9600:      6.7605:      0.1995:      0.1474:     YES     : 60145-23-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.5405:      6.8600:      6.7605:      0.0995:      0.1474:     YES     : 52712-05-7
#:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     13.6727:      7.4700:      7.2715:      0.1985:      0.1617:     YES     : 74472-52-9
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      4.7143:      3.4600:      3.2285:      0.2315:      0.0702:     YES     : 33704-61-9
#:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      5.9898:      3.6300:      3.8041:     -0.1741:      0.0720:     YES     : 54464-57-2
#:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      6.0817:      3.0200:      3.8456:     -0.8256:      0.1162:     YES     : 3380-34-5
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      4.5048:      3.0800:      3.1339:     -0.0539:      0.0919:     YES     : 131-57-7
#:CC(=O)C1=CC=C(C=C1)Cl                                                              :      2.2956:      1.6400:      2.1369:     -0.4969:      0.0346:     YES     : 99-91-2
