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 = 64.11

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.68070 c1=   0.60704
InvTraining set: c0=   0.85067 c1=   0.56396
Calibration set: c0=   0.86775 c1=   0.58599

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.6806974 ( 0.0295469) +    0.6070390 ( 0.0049005) * 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
                                 :  0.8104:  0.7723:  0.9359
                                1:  0.0356:  0.0036:  0.0053
                                2:  0.0017:  0.0088:  0.0048
                                3:  0.0001:  0.0193:  0.0244
                                4:  0.0012:  0.0016:  0.0008
                                5:  0.0003:  0.0238:  0.0124
                                6:  0.0007:  0.0263:  0.0078
                                7:  0.0349:  0.0015:  0.0596
                                8:  0.0506:  0.0035:  0.0179
                                9:  0.0008:  0.0168:  0.0068
                               10:  0.0001:  0.0063:  0.0366
Rr2, i.e. average randomized R   :  0.0126:  0.0112:  0.0177
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8041:  0.7667:  0.9270:

 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          =    0.9359
r02         =    0.9356
rr02        =    0.9339
(r2-r02)/r2 =    0.0003 should be < 0.1 [1]
(r2-rr02)/r2=    0.0021 should be < 0.1 [1]
k           =    0.9864 should be 0.85 <  k < 1.15 [1]
kk          =    1.0071 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9192 should be > 0.5 [2]

n           =      70
r2          =    0.9359
r02         =    0.9339
rr02        =    0.9356
(r2-r02)/r2 =    0.0021 should be < 0.1 [1]
(r2-rr02)/r2=    0.0003 should be < 0.1 [1]
k           =    1.0071 should be 0.85 <  k < 1.15 [1]
kk          =    0.9864 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.8945 should be > 0.5 [2]

Average Rm2 = 0.9069 should be larger 0.5 [3]
Delta Rm2 = 0.0247 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.8104: 0.8953: 0.7387: 0.9066: 0.7976: 0.5973:       :       :       :       :   0.813:   0.692:      295
       P:  71: 0.7723: 0.8770: 0.7937: 0.8936: 0.7575: 0.4840:       :       :       :       :   0.890:   0.742:      234
       C:  70: 0.9359: 0.9668: 0.9601: 0.9569: 0.9326: 0.6597: 0.9471: 0.9334: 0.9549: 0.9069:   0.394:   0.306:      992

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 ] =       3.9141
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                                :      2.5983:      2.7000:      2.2580:      0.4420:      0.0223:     YES     : 95-50-1
+:C1=CC(=CC(=C1)Cl)Cl                                                                :      2.8739:      3.2900:      2.4253:      0.8647:      0.0232:     YES     : 541-73-1
+:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      3.4727:      3.3600:      2.7888:      0.5712:      0.0311:     YES     : 87-61-6
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      3.7407:      3.4500:      2.9515:      0.4985:      0.0292:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      3.4651:      3.5700:      2.7842:      0.7858:      0.0283:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      4.3395:      4.1800:      3.3150:      0.8650:      0.0371:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      1.7239:      2.4000:      1.7272:      0.6728:      0.0136:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      2.2207:      2.8700:      2.0287:      0.8413:      0.0143:     YES     : 106-43-4
+:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      4.2375:      4.1700:      3.2530:      0.9170:      0.0299:     YES     : 6639-30-1
+:C1=CC=C(C=C1)Br                                                                    :      1.7963:      2.5100:      1.7711:      0.7389:      2.0087:     YES     : 108-86-1
+:CC1=CC=CC=C1C                                                                      :      2.2862:      2.7000:      2.0685:      0.6315:      0.0082:     YES     : 95-47-6
+:CC1=CC=C(C=C1)C                                                                    :      2.2011:      2.7600:      2.0169:      0.7431:      0.0097:     YES     : 106-42-3
+:C=CC1=CC=CC=C1                                                                     :      2.7972:      2.8600:      2.3787:      0.4813:      0.0096:     YES     : 100-42-5
+:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :      9.1692:      5.7700:      6.2468:     -0.4768:      0.0811:     YES     : 789-02-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :      9.2542:      5.4700:      6.2984:     -0.8284:      0.0795:     YES     : 50-29-3
+:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      4.4452:      3.0400:      3.3791:     -0.3391:      0.0499:     YES     : 319-84-6
+: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~:      6.4244:      4.7500:      4.5805:      0.1695:     26.0720:     NO      : 60-57-1
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      6.4112:      5.6500:      4.5725:      1.0775:      2.0953:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      3.4350:      2.3200:      2.7659:     -0.4459:      1.0761:     YES     : 121-75-5
+:CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                :      5.7254:      4.3100:      4.1563:      0.1537:      1.0843:     YES     : 2921-88-2
+:CCCSP(=O)(OCC)SCCC                                                                 :      3.9159:      2.2600:      3.0578:     -0.7978:      1.0558:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      2.5526:      2.8900:      2.2303:      0.6597:      2.0659:     YES     : 122-14-5
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      5.5030:      3.1700:      4.0213:     -0.8513:      1.0908:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      2.7203:      3.2200:      2.3320:      0.8880:      0.0646:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      4.6749:      2.8000:      3.5185:     -0.7185:      0.0841:     YES     : 22224-92-6
+:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      7.9330:      5.4700:      5.4963:     -0.0263:      1.1112:     YES     : 52645-53-1
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      4.5173:      1.0900:      3.4229:     -2.3329:      1.0752:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      1.2913:      0.3500:      1.4646:     -1.1146:      7.0644:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      1.2895:      0.7700:      1.4635:     -0.6935:      1.0856:     YES     : 1563-66-2
+:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      6.8894:      5.4800:      4.8628:      0.6172:      0.0555:     YES     : 2642-81-1
+:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      7.2143:      4.7900:      5.0601:     -0.2701:      1.0589:     YES     : 2642-80-0
+:C1=CC=C(C=C1)O                                                                     :      0.1873:     -0.5300:      0.7944:     -1.3244:      0.0147:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      1.1809:      0.6000:      1.3975:     -0.7975:      0.0161:     YES     : 123-07-9
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :      6.8566:      5.8900:      4.8429:      1.0471:     11.0484:     NO      : 5436-43-1
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      4.8814:      5.0000:      3.6439:      1.3561:      0.0512:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      7.1833:      5.5000:      5.0412:      0.4588:      1.1158:     YES     : 78-30-8
+:C(Br)(Br)Br                                                                        :      2.4350:      1.8700:      2.1588:     -0.2888:      8.0032:     NO      : 75-25-2
+:C1=CC=C(C=C1)N                                                                     :      0.6233:      0.0100:      1.0591:     -1.0491:      0.0227:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                                   :      1.3473:      1.0400:      1.4985:     -0.4585:      3.0165:     YES     : 100-47-0
+:C1=CC=C2C=CC=CC2=C1                                                                :      3.8211:      2.9900:      3.0003:     -0.0103:      0.0365:     YES     : 91-20-3
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      6.2615:      3.8800:      4.4817:     -0.6017:      1.0557:     YES     : 85-01-8
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                       :      8.3006:      5.2700:      5.7195:     -0.4495:     12.0708:     NO      : 50-32-8
+:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      8.5504:      5.6700:      5.8712:     -0.2012:     18.0708:     NO      : 193-39-5
+:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      5.3012:      4.5000:      3.8987:      0.6013:      0.0681:     YES     : 832-69-9
+:C1=CC=C(C=C1)C2=CC=C(C=C2)Cl                                                       :      5.1872:      4.6200:      3.8295:      0.7905:      0.0453:     YES     : 2051-62-9
+:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      5.8635:      4.5200:      4.2400:      0.2800:      0.0548:     YES     : 13029-08-8
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      5.5879:      4.5000:      4.0727:      0.4273:      0.0539:     YES     : 33146-45-1
+:C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl                                                     :      6.1466:      4.7300:      4.4120:      0.3180:      0.0525:     YES     : 2050-68-2
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      6.6604:      5.3300:      4.7238:      0.6062:      0.0620:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      6.4623:      5.3300:      4.6035:      0.7265:      0.0627:     YES     : 15862-07-4
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      7.0211:      5.3600:      4.9428:      0.4172:      0.0613:     YES     : 16606-02-3
+:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      7.0211:      5.2300:      4.9428:      0.2872:      0.0613:     YES     : 38444-90-5
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      7.8104:      5.8900:      5.4219:      0.4681:      0.0716:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.3442:      5.4900:      5.1389:      0.3511:      0.0683:     YES     : 32598-10-0
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      7.6199:      5.7900:      5.3062:      0.4838:      0.0692:     YES     : 32598-11-1
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      8.0205:      5.9800:      5.5494:      0.4306:      0.0778:     YES     : 38380-03-9
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :      8.8099:      6.6000:      6.0286:      0.5714:      0.0881:     YES     : 74472-40-5
+:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.7693:      6.3600:      6.6110:     -0.2510:      0.0953:     YES     : 35065-30-6
+:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.9523:      6.9600:      6.7221:      0.2379:      0.0950:     YES     : 60145-23-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :      9.9523:      5.6800:      6.7221:     -1.0421:      0.0950:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     10.2279:      6.2800:      6.8894:     -0.6094:      0.0958:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     10.8267:      5.7600:      7.2529:     -1.4929:      0.1037:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      3.4298:      3.9100:      2.7627:      1.1473:      4.0517:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      6.6001:      3.9600:      4.6872:     -0.7272:      0.0587:     YES     : 13171-00-1
+:CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C                                                  :      5.1247:      3.6300:      3.7916:     -0.1616:      0.0523:     YES     : 54464-57-2
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      5.1906:      4.7700:      3.8316:      0.9384:      6.0420:     NO      : 83834-59-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :      9.6436:      4.9600:      6.5347:     -1.5747:      3.0760:     YES     : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      1.7974:      1.0400:      1.7718:     -0.7318:      0.0206:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      2.6402:      1.6900:      2.2834:     -0.5934:      0.0384:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      1.0957:     -0.2800:      1.3458:     -1.6258:      3.0146:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      1.8393:      0.1200:      1.7972:     -1.6772:      0.0148:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      4.6151:      4.0900:      3.4823:      0.6077:      0.0380:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      5.6014:      4.9000:      4.0810:      0.8190:      0.0551:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      2.7643:      3.0700:      2.3587:      0.7113:      0.0133:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      1.7963:      2.7300:      1.7711:      0.9589:      2.0087:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                       :      2.1906:      2.4800:      2.0105:      0.4695:      0.0080:     YES     : 108-88-3
-:CC1=CC(=CC=C1)C                                                                    :      2.4767:      2.9500:      2.1842:      0.7658:      0.0106:     YES     : 108-38-3
-:CC(C)C1=CC=CC=C1                                                                   :      3.1808:      3.2500:      2.6116:      0.6384:      0.0098:     YES     : 98-82-8
-:CC1=CC(=C(C=C1)C)C                                                                 :      2.9702:      2.9400:      2.4837:      0.4563:      0.0117:     YES     : 95-63-6
-:CC1=CC(=CC(=C1)C)C                                                                 :      3.2458:      3.2500:      2.6510:      0.5990:      0.0126:     YES     : 108-67-8
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      8.2528:      5.1600:      5.6905:     -0.5305:      0.0713:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      8.3378:      5.1900:      5.7421:     -0.5521:      0.0698:     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              :      7.3862:      5.2500:      5.1644:      0.0856:     17.0727:     NO      : 309-00-2
-: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~:      6.4244:      4.5300:      4.5805:     -0.0505:     26.0720:     NO      : 72-20-8
-:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      4.4629:      3.1500:      3.3899:     -0.2399:     12.1076:     NO      : 7421-93-4
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :      7.4153:      4.2600:      5.1820:     -0.9220:      2.1040:     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       :      8.3151:      5.3000:      5.7283:     -0.4283:     10.1099:     NO      : 5103-73-1
-:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      3.1169:      2.5400:      2.5728:     -0.0328:      5.1160:     NO      : 86-50-0
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      5.4969:      3.4300:      4.0175:     -0.5875:      2.0822:     YES     : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      3.4356:      3.0300:      2.7662:      0.2638:      2.0640:     YES     : 56-38-2
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      4.3344:      2.6000:      3.3118:     -0.7118:      0.0625:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.4515:      1.7000:      2.7759:     -1.0759:      2.0759:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :     -0.0136:      2.8500:      0.6725:      2.1775:      4.0892:     NO      : 950-37-8
-:CCCCCCCCCC1=CC=CC=C1O                                                              :      5.1261:      3.4900:      3.7925:     -0.3025:      1.0175:     YES     : 25154-52-3
-:CC1=CC(=CC=C1)O                                                                    :      0.9597:     -0.0300:      1.2633:     -1.2933:      0.0163:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      1.3084:      0.4200:      1.4750:     -1.0550:      0.0203:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      1.3373:      0.3100:      1.4925:     -1.1825:      0.0243:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      4.0648:      2.6500:      3.1482:     -0.4982:      0.0561:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      3.5034:      4.4400:      2.8074:      1.6326:      4.1042:     NO      : 7287-19-6
-:CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C                                                      :      5.3821:      4.2500:      3.9478:      0.3022:      4.1012:     NO      : 5915-41-3
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      4.1529:      4.3300:      3.2017:      1.1283:      4.1036:     NO      : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      4.5711:      2.3400:      3.4555:     -1.1155:      4.0983:     NO      : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :      7.4229:      6.3000:      5.1867:      1.1133:     14.0458:     NO      : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      9.1692:      6.6100:      6.2467:      0.3633:     20.0476:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      6.6007:      5.5900:      4.6876:      0.9024:      2.0972:     YES     : 1746-01-6
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      7.1995:      5.7100:      5.0511:      0.6589:      2.1051:     YES     : 40321-76-4
-:C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl                                 :      7.5678:      5.8900:      5.2746:      0.6154:      2.1137:     YES     : 39227-28-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      4.8713:      4.6800:      3.6378:      1.0422:      0.0521:     YES     : 126-71-6
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                               :      9.0629:      5.7700:      6.1822:     -0.4122:      1.1184:     YES     : 563-04-2
-:CC(=O)OC1=CC=CC=C1                                                                 :      1.0152:      0.8600:      1.2970:     -0.4370:      0.0277:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      3.1850:      2.1700:      2.6141:     -0.4441:      0.0316:     YES     : 79-34-5
-:C(Cl)(Br)Br                                                                        :      2.2985:      2.1600:      2.0760:      0.0840:      5.0106:     NO      : 124-48-1
-:C1=CC(=CC=C1N)Cl                                                                   :      1.4593:      0.8400:      1.5665:     -0.7265:      1.0275:     YES     : 106-47-8
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      2.0581:      1.3900:      1.9300:     -0.5400:      1.0354:     YES     : 95-76-1
-:C1=CC=C2C(=C1)C=C3C=CC=CC3=N2                                                      :      4.4163:      3.1700:      3.3616:     -0.1916:      2.0666:     YES     : 260-94-6
-:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2                                               :      6.1838:      4.4100:      4.4345:     -0.0245:      7.0614:     NO      : 129-00-0
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     10.2437:      5.6800:      6.8990:     -1.2190:     12.0635:     NO      : 53-70-3
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      6.9360:      5.3000:      4.8911:      0.4089:      0.0629:     YES     : 38444-85-8
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      7.0611:      5.6100:      4.9670:      0.6430:      0.0706:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                           :      7.8104:      5.1800:      5.4219:     -0.2419:      0.0716:     YES     : 41464-41-9
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      7.8104:      5.9200:      5.4219:      0.4981:      0.0716:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.6199:      5.8600:      5.3062:      0.5538:      0.0692:     YES     : 33025-41-1
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :      8.2111:      6.1000:      5.6651:      0.4349:      0.0802:     YES     : 41464-51-1
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :      9.3687:      5.3500:      6.3678:     -1.0178:      0.0867:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :      9.0779:      5.3100:      6.1913:     -0.8813:      0.0862:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :      9.5517:      5.3200:      6.4789:     -1.1589:      0.0864:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.7693:      6.1000:      6.6110:     -0.5110:      0.0953:     YES     : 52663-70-4
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     10.2279:      6.3000:      6.8894:     -0.5894:      0.0958:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     10.8267:      6.5800:      7.2529:     -0.6729:      0.1037:     YES     : 2136-99-4
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     11.4255:      6.6000:      7.6164:     -1.0164:      0.1116:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      3.5355:      4.7000:      2.8269:      1.8731:      0.0052:     YES     : 111-65-9
-:CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C                             :      5.1091:      4.1500:      3.7821:      0.3679:      4.0485:     NO      : 145-39-1
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      7.5891:      3.9700:      5.2876:     -1.3176:      2.0667:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      6.6067:      4.0100:      4.6912:     -0.6812:      0.0570:     YES     : 21145-77-7
-:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      4.5711:      3.3900:      3.4556:     -0.0656:     10.0714:     NO      : 38102-62-4
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      4.1090:      4.7000:      3.1750:      1.5250:      1.0354:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      3.6673:      4.5500:      2.9069:      1.6431:      1.0612:     YES     : 118-56-9
-:CC(=O)C1=CC=C(C=C1)Cl                                                              :      1.8274:      1.6400:      1.7900:     -0.1500:      0.0269:     YES     : 99-91-2
-:C1=CC(=CC(=C1)Br)O                                                                 :      1.4739:      0.4600:      1.5754:     -1.1154:      3.0169:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      1.3425:     -0.3500:      1.4956:     -1.8456:      0.0140:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      2.1149:      0.1700:      1.9645:     -1.7945:      0.0157:     YES     : 587-03-1
-:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      3.5146:      2.0800:      2.8142:     -0.7342:      0.0471:     YES     : 636-30-6
#:C1=CC(=CC=C1Cl)Cl                                                                  :      3.1419:      2.9300:      2.5880:      0.3420:      0.0213:     YES     : 106-46-7
#:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      5.2139:      4.3500:      3.8458:      0.5042:      0.0458:     YES     : 608-93-5
#:C1=CC=CC=C1                                                                        :      1.6938:      1.9900:      1.7089:      0.2811:      0.0073:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                      :      2.6874:      2.7900:      2.3120:      0.4780:      0.0088:     YES     : 100-41-4
#:CCCC1=CC=CC=C1                                                                     :      3.1842:      3.1400:      2.6136:      0.5264:      0.0095:     YES     : 103-65-1
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :      8.6382:      5.8900:      5.9244:     -0.0344:      0.0731:     YES     : 3424-82-6
#:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      7.7803:      4.2600:      5.4036:     -1.1436:      0.0791:     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     :      7.0062:      4.5900:      4.9337:     -0.3437:     19.0912:     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           :      7.3150:      5.5000:      5.1212:      0.3788:     10.1014:     NO      : 5103-74-2
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      2.1320:      1.9500:      1.9749:     -0.0249:      0.0593:     YES     : 62-73-7
#:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      1.6934:      2.1800:      1.7087:      0.4713:      0.1017:     YES     : 52-85-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      4.9588:      3.5400:      3.6909:     -0.1509:      0.0693:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      4.6942:      3.2600:      3.5302:     -0.2702:      2.0878:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      2.4420:      2.0700:      2.1631:     -0.0931:      2.0626:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      5.5835:      4.0000:      4.0701:     -0.0701:      1.0664:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      6.0890:      3.6000:      4.3769:     -0.7769:      3.0634:     YES     : 4824-78-6
#:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      4.5344:      3.2900:      3.4332:     -0.1432:      0.0631:     YES     : 97-17-6
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      5.2511:      3.2800:      3.8683:     -0.5883:      1.0217:     YES     : 27193-28-8
#:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      3.8390:      3.6400:      3.0111:      0.6289:      4.0963:     NO      : 7286-69-3
#:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      3.0340:      2.9400:      2.5224:      0.4176:      4.0992:     NO      : 1610-18-0
#:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :      8.4338:      6.5200:      5.8004:      0.7196:     17.0471:     NO      : 68631-49-2
#:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      8.1480:      5.3900:      5.6269:     -0.2369:      0.0855:     YES     : 1241-94-7
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      6.6024:      4.9400:      4.6886:      0.2514:      0.1132:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      8.2360:      5.8500:      5.6803:      0.1697:      1.1157:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      2.5862:      2.7500:      2.2506:      0.4994:      0.0237:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      3.1850:      2.6600:      2.6141:      0.0459:      0.0316:     YES     : 630-20-6
#:C(=C(Cl)Cl)Cl                                                                      :      2.6541:      2.4100:      2.2918:      0.1182:      0.0235:     YES     : 79-01-6
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.7459:      1.0400:      1.1335:     -0.0935:      0.0355:     YES     : 95-51-2
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      1.2239:      1.2100:      1.4236:     -0.2136:      2.0224:     YES     : 98-95-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      4.3312:      3.5500:      3.3099:      0.2401:      0.0595:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      4.8044:      3.9700:      3.5971:      0.3729:      0.0674:     YES     : 120-12-7
#:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      8.5671:      4.9100:      5.8813:     -0.9713:      6.0621:     NO      : 218-01-9
#:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :      7.7404:      4.9200:      5.3794:     -0.4594:      7.0588:     NO      : 56-55-3
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      8.2223:      5.2300:      5.6719:     -0.4419:     13.0682:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      7.5199:      5.3300:      5.2456:      0.0844:     12.0730:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      7.9214:      5.5400:      5.4893:      0.0507:     18.0711:     NO      : 191-24-2
#:CC1=CC=CC2=CC=CC=C12                                                               :      4.6324:      3.2600:      3.4928:     -0.2328:      1.0299:     YES     : 90-12-0
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      4.5611:      3.5900:      3.4495:      0.1405:      0.0392:     YES     : 581-42-0
#:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      6.0616:      4.8900:      4.3603:      0.5297:      0.0541:     YES     : 16605-91-7
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      6.0616:      4.2100:      4.3603:     -0.1503:      0.0541:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      6.9360:      5.1200:      4.8911:      0.2289:      0.0629:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      6.6604:      4.8500:      4.7238:      0.1262:      0.0620:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      6.7454:      5.0600:      4.7754:      0.2846:      0.0604:     YES     : 7012-37-5
#:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      6.1866:      5.1800:      4.4362:      0.7438:      0.0618:     YES     : 35693-92-6
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      7.2116:      5.2700:      5.0584:      0.2116:      0.0638:     YES     : 37680-69-6
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      7.5348:      5.4900:      5.2546:      0.2354:      0.0707:     YES     : 52663-59-9
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      7.6199:      5.3100:      5.3062:      0.0038:      0.0692:     YES     : 32598-13-3
#:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :      8.6848:      6.0200:      5.9527:      0.0673:      0.0804:     YES     : 60145-20-2
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      8.4791:      5.7700:      5.8278:     -0.0578:      0.0783:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      8.4791:      6.1100:      5.8278:      0.2822:      0.0783:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :      8.4867:      5.6400:      5.8324:     -0.1924:      0.0811:     YES     : 74472-36-9
#:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      8.2961:      5.6000:      5.7167:     -0.1167:      0.0787:     YES     : 74472-37-0
#:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      7.7449:      5.5200:      5.3821:      0.1379:      0.0769:     YES     : 56558-17-9
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :      8.9529:      5.6000:      6.1154:     -0.5154:      0.0785:     YES     : 65510-44-3
#:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :      8.4943:      5.6700:      5.8370:     -0.1670:      0.0779:     YES     : 57465-28-8
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :      9.0735:      6.2100:      6.1887:      0.0213:      0.0812:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :      9.8273:      6.4800:      6.6462:     -0.1662:      0.0873:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :      9.3535:      6.7200:      6.3586:      0.3614:      0.0871:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :      9.3535:      6.6100:      6.3586:      0.2514:      0.0871:     YES     : 52712-04-6
#:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      8.6193:      6.6600:      5.9129:      0.7471:      0.0856:     YES     : 51908-16-8
#:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.3535:      6.3300:      6.3586:     -0.0286:      0.0871:     YES     : 38380-04-0
#:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :      9.0779:      6.0300:      6.1913:     -0.1613:      0.0862:     YES     : 60145-22-4
#:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      8.8949:      6.5600:      6.0802:      0.4798:      0.0865:     YES     : 74472-44-9
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.4937:      6.7800:      6.4437:      0.3363:      0.0944:     YES     : 52663-71-5
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :      9.9523:      6.8600:      6.7221:      0.1379:      0.0950:     YES     : 52712-05-7
#:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     10.5511:      7.4700:      7.0856:      0.3844:      0.1028:     YES     : 74472-52-9
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      6.2891:      4.3600:      4.4984:     -0.1384:      0.0551:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      4.1311:      3.4600:      3.1884:      0.2716:      0.0508:     YES     : 33704-61-9
#:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      6.2513:      3.6200:      4.4755:     -0.8555:      0.0756:     YES     : 4640-01-1
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      3.9060:      3.0800:      3.0518:      0.0282:      0.0664:     YES     : 131-57-7
