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) =45

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%) =98

Defect of Split = 56.16

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.08036 c1=   0.49017
InvTraining set: c0=   0.91451 c1=   0.47913
Calibration set: c0=   0.74853 c1=   0.51223

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   1.0803550 ( 0.0265957) +    0.4901692 ( 0.0035010) * 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
                                 :  0.9014:  0.8409:  0.8922
                                1:  0.0028:  0.0019:  0.0203
                                2:  0.0038:  0.0131:  0.0195
                                3:  0.0247:  0.0813:  0.0104
                                4:  0.0120:  0.0001:  0.0083
                                5:  0.0023:  0.0754:  0.0053
                                6:  0.0119:  0.0215:  0.0303
                                7:  0.0098:  0.0036:  0.0005
                                8:  0.0026:  0.0039:  0.0000
                                9:  0.0737:  0.0026:  0.0064
                               10:  0.0290:  0.0038:  0.0000
Rr2, i.e. average randomized R   :  0.0173:  0.0207:  0.0101
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8928:  0.8305:  0.8871:

 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          =    0.8922
r02         =    0.8547
rr02        =    0.8867
(r2-r02)/r2 =    0.0421 should be < 0.1 [1]
(r2-rr02)/r2=    0.0062 should be < 0.1 [1]
k           =    1.0147 should be 0.85 <  k < 1.15 [1]
kk          =    0.9681 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7193 should be > 0.5 [2]

n           =      70
r2          =    0.8922
r02         =    0.8867
rr02        =    0.8547
(r2-r02)/r2 =    0.0062 should be < 0.1 [1]
(r2-rr02)/r2=    0.0421 should be < 0.1 [1]
k           =    0.9681 should be 0.85 <  k < 1.15 [1]
kk          =    1.0147 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.8260 should be > 0.5 [2]

Average Rm2 = 0.7726 should be larger 0.5 [3]
Delta Rm2 = 0.1067 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.9014: 0.9482: 0.7790: 0.9508: 0.8922: 0.7901:       :       :       :       :   0.484:   0.353:      631
       P:  71: 0.8409: 0.9071: 0.7878: 0.9242: 0.8302: 0.6005:       :       :       :       :   0.780:   0.612:      365
       C:  70: 0.8922: 0.9343: 0.5273: 0.9436: 0.8836: 0.7742: 0.8799: 0.8799: 0.8664: 0.7726:   0.625:   0.452:      563

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 ] =       2.2626
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                                :      2.9895:      2.7000:      2.5457:      0.1543:      0.0242:     YES     : 95-50-1
+:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      4.2093:      3.3600:      3.1436:      0.2164:      0.0322:     YES     : 87-61-6
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      4.2224:      3.4500:      3.1501:      0.2999:      0.0294:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      3.6580:      3.5700:      2.8734:      0.6966:      0.0301:     YES     : 108-70-3
+:C1=CC(=C(C(=C1Cl)Cl)Cl)Cl                                                          :      5.4423:      3.6900:      3.7480:     -0.0580:      0.0374:     YES     : 634-66-2
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      4.8779:      4.1800:      3.4714:      0.7086:      0.0381:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      1.7696:      2.4000:      1.9477:      0.4523:      0.0162:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      2.4795:      2.8700:      2.2957:      0.5743:      0.0165:     YES     : 106-43-4
+:C1=CC=C(C=C1)Br                                                                    :      1.3663:      2.5100:      1.7501:      0.7599:      2.0130:     YES     : 108-86-1
+:CC1=CC=C(C=C1)C                                                                    :      2.2241:      2.7600:      2.1705:      0.5895:      0.0142:     YES     : 106-42-3
+:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :     10.2679:      5.8900:      6.1134:     -0.2234:      0.0591:     YES     : 3424-82-6
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :     10.6353:      5.4700:      6.2934:     -0.8234:      0.0604:     YES     : 50-29-3
+:C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl                    :      4.8933:      3.8700:      3.4789:      0.3911:      7.1008:     NO      : 959-98-8
+: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~:      7.2371:      4.5300:      4.6277:     -0.0977:     15.1676:     NO      : 72-20-8
+:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      4.3558:      3.1500:      3.2154:     -0.0654:      2.1718:     YES     : 7421-93-4
+:C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl                                   :      4.4180:      3.3600:      3.2459:      0.1141:      2.1843:     YES     : 53494-70-5
+: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            :      8.7050:      5.4900:      5.3473:      0.1427:      7.0812:     NO      : 5103-71-9
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      3.5948:      2.3200:      2.8424:     -0.5224:      1.1134:     YES     : 121-75-5
+:CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                :      6.4248:      4.3100:      4.2296:      0.0804:      0.0999:     YES     : 2921-88-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      2.6164:      2.8900:      2.3628:      0.5272:      2.0908:     YES     : 122-14-5
+:CCOP(=S)(OCC)OCC                                                                   :      2.9916:      2.2600:      2.5468:     -0.2868:      0.0618:     YES     : 126-68-1
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      6.0166:      3.1700:      4.0295:     -0.8595:      1.1248:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      2.7776:      3.2200:      2.4418:      0.7782:      0.0914:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      4.1805:      2.8000:      3.1295:     -0.3295:      0.1018:     YES     : 22224-92-6
+:CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O                                            :      4.2979:      3.1500:      3.1870:     -0.0370:      0.1238:     YES     : 2310-17-0
+:CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C                               :      9.2008:      5.4700:      5.5903:     -0.1203:      0.0998:     YES     : 52645-53-1
+:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :      8.5003:      4.7900:      5.2469:     -0.4569:      1.0420:     YES     : 2642-80-0
+:C1=CC=C(C=C1)O                                                                     :      0.0048:     -0.5300:      1.0827:     -1.6127:      0.0197:     YES     : 108-95-2
+:CCNC1=NC(=NC(=N1)SC)NC(C)(C)C                                                      :      4.9825:      3.6700:      3.5226:      0.1474:      0.1019:     YES     : 886-50-0
+:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      5.0862:      3.6400:      3.5735:      0.0665:      0.0879:     YES     : 7286-69-3
+:CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C                                                      :      4.7764:      3.6000:      3.4216:      0.1784:      0.0940:     YES     : 139-40-2
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      6.5477:      5.0000:      4.2898:      0.7102:      0.0606:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :      8.7112:      5.5000:      5.3503:      0.1497:      1.0948:     YES     : 78-30-8
+:C(=C(Cl)Cl)Cl                                                                      :      3.4958:      2.4100:      2.7939:     -0.3839:      0.0212:     YES     : 79-01-6
+:C(Br)(Br)Br                                                                        :      1.4979:      1.8700:      1.8146:      0.0554:      8.0065:     NO      : 75-25-2
+:C1=CC=C(C=C1)C#N                                                                   :      1.0366:      1.0400:      1.5885:     -0.5485:      3.0163:     NO      : 100-47-0
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      6.6023:      3.8800:      4.3166:     -0.4366:      1.0399:     YES     : 85-01-8
+:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :      7.9470:      4.9200:      4.9757:     -0.0557:      2.0890:     YES     : 56-55-3
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                       :      8.2620:      5.2700:      5.1301:      0.1399:      1.1661:     YES     : 50-32-8
+:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :      9.1775:      5.6700:      5.5789:      0.0911:      8.1538:     NO      : 193-39-5
+:C1=CC=C(C=C1)C2=CC=CC=C2                                                           :      5.5396:      3.4600:      3.7957:     -0.3357:      0.0248:     YES     : 92-52-4
+:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      5.2504:      3.5900:      3.6539:     -0.0639:      0.0281:     YES     : 581-42-0
+:C1=CC=C(C=C1)C2=CC(=CC=C2)Cl                                                       :      6.5487:      4.1900:      4.2903:     -0.1003:      0.0315:     YES     : 2051-61-8
+:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      6.8679:      4.5200:      4.4468:      0.0732:      0.0368:     YES     : 13029-08-8
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      6.3035:      4.5000:      4.1701:      0.3299:      0.0375:     YES     : 33146-45-1
+:C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl                                                     :      6.9895:      4.7300:      4.5064:      0.2236:      0.0338:     YES     : 2050-68-2
+:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :      7.8596:      4.8500:      4.9329:     -0.0829:      0.0490:     YES     : 37680-66-3
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :      7.8596:      5.3300:      4.9329:      0.3971:      0.0490:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :      7.5234:      5.3300:      4.7681:      0.5619:      0.0455:     YES     : 15862-07-4
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :      8.2093:      5.3600:      5.1043:      0.2557:      0.0418:     YES     : 16606-02-3
+:C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl                                               :      8.4241:      5.1800:      5.2096:     -0.0296:      0.0482:     YES     : 38444-86-9
+:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :      8.2093:      5.2300:      5.1043:      0.1257:      0.0418:     YES     : 38444-90-5
+:C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl                                             :      9.6570:      5.6600:      5.8139:     -0.1539:      0.0534:     YES     : 41464-40-8
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :      9.6439:      5.8900:      5.8075:      0.0825:      0.0562:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.3004:      5.4900:      5.1490:      0.3410:      0.0513:     YES     : 32598-10-0
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :      8.8648:      5.7900:      5.4256:      0.3644:      0.0505:     YES     : 32598-11-1
+:C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                           :      9.9762:      5.8300:      5.9704:     -0.1404:      0.0587:     YES     : 37680-73-2
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :      9.1840:      5.9800:      5.5821:      0.3979:      0.0558:     YES     : 38380-03-9
+:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :      9.7484:      5.6000:      5.8587:     -0.2587:      0.0550:     YES     : 74472-37-0
+:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :      8.6196:      5.5200:      5.3054:      0.2146:      0.0565:     YES     : 56558-17-9
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :     10.6186:      6.6000:      6.2853:      0.3147:      0.0702:     YES     : 74472-40-5
+:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     10.6317:      6.0300:      6.2917:     -0.2617:      0.0674:     YES     : 60145-22-4
+:C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      9.8395:      5.9100:      5.9034:      0.0066:      0.0645:     YES     : 74472-42-7
+:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.6238:      6.3600:      6.7780:     -0.4180:      0.0718:     YES     : 35065-30-6
+:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.8516:      6.9600:      6.8896:      0.0704:      0.0754:     YES     : 60145-23-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     12.4160:      6.2800:      7.1663:     -0.8863:      0.0747:     YES     : 52663-68-0
+:CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC                                                   :      5.3111:      3.6000:      3.6837:     -0.0837:      0.1088:     YES     : 28159-98-0
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      6.0346:      4.7700:      4.0383:      0.7317:      6.0586:     NO      : 83834-59-7
+:C1=CC=C(C=C1)C(=O)C2=CC=CC=C2O                                                     :      4.7081:      3.0400:      3.3881:     -0.3481:      1.0422:     YES     : 117-99-7
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      2.6826:      1.6900:      2.3953:     -0.7053:      0.0370:     YES     : 554-00-7
+:C1=CC=C(C=C1)CCO                                                                   :      1.5669:      0.1200:      1.8484:     -1.7284:      0.0220:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      5.4423:      4.0900:      3.7480:      0.3420:      0.0374:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      6.2601:      4.9000:      4.1489:      0.7511:      0.0553:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      3.0570:      3.0700:      2.5788:      0.4912:      0.0129:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      1.3663:      2.7300:      1.7501:      0.9799:      2.0130:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                       :      2.3438:      2.4800:      2.2292:      0.2508:      0.0075:     YES     : 108-88-3
-:CC1=CC(=CC=C1)C                                                                    :      2.7885:      2.9500:      2.4472:      0.5028:      0.0135:     YES     : 108-38-3
-:CC1=CC(=C(C=C1)C)C                                                                 :      3.1573:      2.9400:      2.6280:      0.3120:      0.0192:     YES     : 95-63-6
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :      9.9349:      5.1600:      5.9501:     -0.7901:      0.0583:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :      9.7202:      5.1900:      5.8449:     -0.6549:      0.0518:     YES     : 72-54-8
-:C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                :      4.2816:      2.9100:      3.1791:     -0.2691:      2.1197:     YES     : 1031-07-8
-: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           :      8.7050:      5.5000:      5.3473:      0.1527:      7.0812:     NO      : 5103-74-2
-:[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl       :     10.4049:      5.3000:      6.1805:     -0.8805:      7.0900:     NO      : 5103-73-1
-:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      3.9249:      2.5400:      3.0042:     -0.4642:      1.1239:     YES     : 86-50-0
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      6.3903:      3.4300:      4.2127:     -0.7827:      0.1035:     YES     : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      3.2452:      3.0300:      2.6711:      0.3589:      2.0882:     YES     : 56-38-2
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      5.0622:      2.6000:      3.5617:     -0.9617:      0.0789:     YES     : 26087-47-8
-:CCOP(=S)(OCC)SCSCC                                                                 :      4.3167:      3.1500:      3.1963:     -0.0463:      0.0817:     YES     : 298-02-2
-:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      4.5301:      3.2900:      3.3009:     -0.0109:      0.0865:     YES     : 97-17-6
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      3.9336:      1.7000:      3.0085:     -1.3085:      0.0866:     YES     : 297-97-2
-:COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                  :      5.0050:      3.4500:      3.5336:     -0.0836:      0.0993:     YES     : 5598-13-0
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      0.7050:      2.8500:      1.4259:      1.4241:      3.1157:     NO      : 950-37-8
-:CCCCCCCCCC1=CC=CC=C1O                                                              :      6.9673:      3.4900:      4.4955:     -1.0055:      1.0131:     YES     : 25154-52-3
-:CC1=CC(=CC=C1)O                                                                    :      1.2791:     -0.0300:      1.7073:     -1.7373:      0.0192:     YES     : 108-39-4
-:C1=CC(=CC(=C1)Cl)O                                                                 :      1.7891:      0.3100:      1.9573:     -1.6473:      0.0269:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      4.4953:      2.6500:      3.2838:     -0.6338:      0.0587:     YES     : 87-86-5
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :      8.0652:      6.6100:      5.0337:      1.5763:     20.0491:     NO      : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      7.5414:      5.5900:      4.7769:      0.8131:      2.0798:     YES     : 1746-01-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      5.5245:      4.6800:      3.7883:      0.8917:      0.0768:     YES     : 126-71-6
-:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :      9.7809:      5.3900:      5.8746:     -0.4846:      0.0846:     YES     : 1241-94-7
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                               :     10.6018:      5.7700:      6.2770:     -0.5070:      0.1109:     YES     : 563-04-2
-:COC(=O)C1=CC=CC=C1                                                                 :      1.7762:      1.6500:      1.9510:     -0.3010:      0.0335:     YES     : 93-58-3
-:CCOC(=O)C1=CC=CC=C1                                                                :      2.4861:      2.1200:      2.2990:     -0.1790:      0.0338:     YES     : 93-89-0
-:CC(=O)OC1=CC=CC=C1                                                                 :      1.6339:      0.8600:      1.8813:     -1.0213:      0.0317:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      4.0779:      2.1700:      3.0792:     -0.9092:      0.0290:     YES     : 79-34-5
-:CC(CCl)Cl                                                                          :      2.6529:      2.1000:      2.3807:     -0.2807:      1.0108:     YES     : 78-87-5
-:C(Cl)(Br)Br                                                                        :      1.9036:      2.1600:      2.0134:      0.1466:      5.0116:     NO      : 124-48-1
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      1.5110:      1.3900:      1.8210:     -0.4310:      0.0415:     YES     : 95-76-1
-:C1=CC2=C3C(=C1)C=CC3=CC=C2                                                         :      5.3081:      3.2100:      3.6822:     -0.4722:      0.0393:     YES     : 208-96-8
-:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2                                               :      7.5721:      4.4100:      4.7920:     -0.3820:      2.0788:     YES     : 129-00-0
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     10.5435:      5.6800:      6.2484:     -0.5684:      5.1246:     NO      : 53-70-3
-:CC1=C(C2=CC=CC=C2C=C1)C                                                            :      5.0506:      3.4700:      3.5560:     -0.0860:      0.0240:     YES     : 573-98-8
-:C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl                                               :      8.4241:      4.9300:      5.2096:     -0.2796:      0.0482:     YES     : 37680-65-2
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :      8.4241:      5.3000:      5.2096:      0.0904:      0.0482:     YES     : 38444-85-8
-:C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                             :      8.7433:      5.4900:      5.3660:      0.1240:      0.0535:     YES     : 70362-47-9
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :      8.1788:      5.6100:      5.0894:      0.5206:      0.0542:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                           :      9.6439:      5.1800:      5.8075:     -0.6275:      0.0562:     YES     : 41464-41-9
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :      9.6439:      5.9200:      5.8075:      0.1125:      0.0562:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.8648:      5.8600:      5.4256:      0.4344:      0.0505:     YES     : 33025-41-1
-:C1=CC(=C(C(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl                                           :      9.6439:      5.4900:      5.8075:     -0.3175:      0.0562:     YES     : 41464-46-4
-:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :      8.8648:      5.3100:      5.4256:     -0.1156:      0.0505:     YES     : 32598-13-3
-:C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                           :     10.2084:      5.8900:      6.0842:     -0.1942:      0.0555:     YES     : 70362-49-1
-:C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl                                             :      9.4292:      5.5300:      5.7023:     -0.1723:      0.0498:     YES     : 70362-50-4
-:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :     10.8638:      6.0200:      6.4055:     -0.3855:      0.0642:     YES     : 60145-20-2
-:C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                         :     10.3125:      6.0900:      6.1352:     -0.0452:      0.0621:     YES     : 38380-02-8
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :      9.9632:      6.1000:      5.9640:      0.1360:      0.0615:     YES     : 41464-51-1
-:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :     10.0847:      5.6700:      6.0236:     -0.3536:      0.0585:     YES     : 57465-28-8
-:C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     10.4039:      6.4000:      6.1800:      0.2200:      0.0638:     YES     : 38380-05-1
-:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     11.1961:      6.3300:      6.5684:     -0.2384:      0.0667:     YES     : 38380-04-0
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :     10.6317:      5.3100:      6.2917:     -0.9817:      0.0674:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :     11.5324:      5.3200:      6.7332:     -1.4132:      0.0701:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.0594:      6.7800:      6.5013:      0.2787:      0.0725:     YES     : 52663-71-5
-:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     12.4160:      6.7300:      7.1663:     -0.4363:      0.0747:     YES     : 52663-64-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     12.4160:      6.3000:      7.1663:     -0.8663:      0.0747:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     13.7270:      6.6000:      7.8089:     -1.2089:      0.0921:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      5.1460:      4.7000:      3.6028:      1.0972:      0.0020:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :      7.5959:      3.9700:      4.8036:     -0.8336:      1.0675:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      7.3335:      4.0100:      4.6750:     -0.6650:      0.0612:     YES     : 21145-77-7
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      4.5622:      4.5500:      3.3166:      1.2334:      1.0592:     YES     : 118-56-9
-:CC1=C(C=C(C=C1)N)C                                                                 :      0.6783:      1.0700:      1.4129:     -0.3429:      0.0373:     YES     : 95-64-7
-:C1=CC=C(C=C1)CO                                                                    :      0.8570:     -0.3500:      1.5004:     -1.8504:      0.0217:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      2.1313:      0.1700:      2.1251:     -1.9551:      0.0212:     YES     : 587-03-1
#:C1=CC(=CC=C1Cl)Cl                                                                  :      3.5670:      2.9300:      2.8288:      0.1012:      0.0207:     YES     : 106-46-7
#:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      6.0978:      4.3500:      4.0693:      0.2807:      0.0461:     YES     : 608-93-5
#:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      4.9323:      4.1700:      3.4980:      0.6720:      0.0297:     YES     : 6639-30-1
#:C1=CC=CC=C1                                                                        :      1.6339:      1.9900:      1.8813:      0.1087:      0.0072:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                      :      3.0537:      2.7900:      2.5772:      0.2128:      0.0078:     YES     : 100-41-4
#:CCCC1=CC=CC=C1                                                                     :      3.7636:      3.1400:      2.9252:      0.2148:      0.0081:     YES     : 103-65-1
#:CC(C)C1=CC=CC=C1                                                                   :      3.4226:      3.2500:      2.7580:      0.4920:      0.0135:     YES     : 98-82-8
#:CC1=CC(=CC(=C1)C)C                                                                 :      3.7218:      3.2500:      2.9046:      0.3454:      0.0184:     YES     : 108-67-8
#:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :     10.8500:      5.7700:      6.3987:     -0.6287:      0.0669:     YES     : 789-02-6
#:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :      8.3274:      4.2600:      5.1622:     -0.9022:      0.0781:     YES     : 72-43-5
#:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      5.2612:      3.0400:      3.6592:     -0.6192:      0.0528:     YES     : 319-84-6
#: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              :      7.7434:      5.2500:      4.8759:      0.3741:     12.0887:     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~:      7.2371:      4.7500:      4.6277:      0.1223:     15.1676:     NO      : 60-57-1
#:[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     :      8.1957:      4.5900:      5.0976:     -0.5076:     14.1004:     NO      : 1024-57-3
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      2.2578:      1.9500:      2.1871:     -0.2371:      0.0712:     YES     : 62-73-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      4.9077:      3.5400:      3.4859:      0.0541:      0.0904:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      6.1119:      3.2600:      4.0762:     -0.8162:      1.0945:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      1.8254:      2.0700:      1.9751:      0.0949:      2.0876:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      6.1485:      4.0000:      4.0941:     -0.0941:      1.0854:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      5.9218:      3.6000:      3.9830:     -0.3830:      3.0859:     NO      : 4824-78-6
#:CC(C)(/C=N/OC(=O)NC)SC                                                             :      2.1548:      0.3500:      2.1366:     -1.7866:      6.0669:     NO      : 116-06-3
#:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      2.4123:      0.7700:      2.2628:     -1.4928:      1.0759:     YES     : 1563-66-2
#:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :      7.8281:      5.4800:      4.9174:      0.5626:      0.0431:     YES     : 2642-81-1
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      5.4124:      3.2800:      3.7333:     -0.4533:      1.0341:     YES     : 27193-28-8
#:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      4.3541:      4.3300:      3.2146:      1.1154:      0.0964:     YES     : 834-12-8
#:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      3.5557:      2.9400:      2.8232:      0.1168:      0.1011:     YES     : 1610-18-0
#:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :      8.1969:      5.7100:      5.0982:      0.6118:      2.0886:     YES     : 40321-76-4
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :      7.3935:      4.9400:      4.7044:      0.2356:      0.1009:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :      8.9085:      5.8500:      5.4470:      0.4030:      0.1131:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      3.4225:      2.7500:      2.7579:     -0.0079:      0.0202:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      4.0779:      2.6600:      3.0792:     -0.4192:      0.0290:     YES     : 630-20-6
#:C1=CC=C(C=C1)N                                                                     :      0.2297:      0.0100:      1.1930:     -1.1830:      0.0238:     YES     : 62-53-3
#:C1=CC=C(C(=C1)N)Cl                                                                 :      0.7883:      1.0400:      1.4667:     -0.4267:      0.0385:     YES     : 95-51-2
#:C1=CC(=CC=C1N)Cl                                                                   :      0.8555:      0.8400:      1.4997:     -0.6597:      0.0328:     YES     : 106-47-8
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      1.1402:      1.2100:      1.6393:     -0.4293:      2.0266:     YES     : 98-95-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      4.8846:      3.5500:      3.4746:      0.0754:      0.0320:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      6.0413:      3.9700:      4.0416:     -0.0716:      0.0366:     YES     : 120-12-7
#:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :      8.1809:      4.9100:      5.0904:     -0.1804:      2.0812:     YES     : 218-01-9
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :      8.8993:      5.2300:      5.4425:     -0.2125:      2.1475:     YES     : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :      8.4709:      5.3300:      5.2325:      0.0975:      2.1519:     YES     : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :      9.2472:      5.5400:      5.6131:     -0.0731:      8.1575:     NO      : 191-24-2
#:CC1=CC=CC2=CC=CC=C12                                                               :      6.0781:      3.2600:      4.0597:     -0.7997:      1.0154:     YES     : 90-12-0
#:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      6.7512:      4.5000:      4.3896:      0.1104:      0.0369:     YES     : 832-69-9
#:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      7.2042:      4.8900:      4.6116:      0.2784:      0.0402:     YES     : 16605-91-7
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      7.2042:      4.2100:      4.6116:     -0.4016:      0.0402:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :      8.4241:      5.1200:      5.2096:     -0.0896:      0.0482:     YES     : 38444-78-9
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      7.6449:      5.0600:      4.8277:      0.2323:      0.0425:     YES     : 7012-37-5
#:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      6.9590:      5.1800:      4.4914:      0.6886:      0.0462:     YES     : 35693-92-6
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :      8.9885:      5.2700:      5.4862:     -0.2162:      0.0475:     YES     : 37680-69-6
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :      9.0795:      5.4900:      5.5309:     -0.0409:      0.0570:     YES     : 52663-59-9
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :      9.9762:      5.7700:      5.9704:     -0.2004:      0.0587:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :      9.9762:      6.1100:      5.9704:      0.1396:      0.0587:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :     10.5276:      5.6400:      6.2406:     -0.6006:      0.0608:     YES     : 74472-36-9
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :     10.8769:      5.6000:      6.4119:     -0.8119:      0.0614:     YES     : 65510-44-3
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :     10.4848:      6.2100:      6.2197:     -0.0097:      0.0650:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :     12.0968:      6.4800:      7.0098:     -0.5298:      0.0694:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :     11.1961:      6.7200:      6.5684:      0.1516:      0.0667:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :     11.1961:      6.6100:      6.5684:      0.0416:      0.0667:     YES     : 52712-04-6
#:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :      9.8395:      6.6600:      5.9034:      0.7566:      0.0645:     YES     : 51908-16-8
#:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     10.4039:      6.5600:      6.1800:      0.3800:      0.0638:     YES     : 74472-44-9
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     11.8516:      6.8600:      6.8896:     -0.0296:      0.0754:     YES     : 52712-05-7
#:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     13.0715:      5.7600:      7.4876:     -1.7276:      0.0834:     YES     : 35694-08-7
#:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     13.0715:      6.5800:      7.4876:     -0.9076:      0.0834:     YES     : 2136-99-4
#:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     12.5071:      7.4700:      7.2109:      0.2591:      0.0841:     YES     : 74472-52-9
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      7.0739:      4.3600:      4.5478:     -0.1878:      0.0614:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      5.0745:      3.4600:      3.5677:     -0.1077:      0.0469:     YES     : 33704-61-9
#:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      6.8436:      3.6200:      4.4349:     -0.8149:      0.0713:     YES     : 4640-01-1
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      4.9262:      3.0800:      3.4950:     -0.4150:      0.0612:     YES     : 131-57-7
#:C1=CC(=CC=C1O)F                                                                    :      1.0866:     -0.2800:      1.6130:     -1.8930:      3.0169:     NO      : 371-41-5
#:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      3.9025:      2.0800:      2.9932:     -0.9132:      0.0450:     YES     : 636-30-6
