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) =42

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 = 59.17

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   0.19953 c1=   0.44642
InvTraining set: c0=   0.37670 c1=   0.41626
Calibration set: c0=   0.60942 c1=   0.41861

Slope and intesept calculated with training set give the model:

%%%
Endpoint =   0.1995306 ( 0.0308296) +    0.4464223 ( 0.0033573) * 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
                                 :  0.8522:  0.8087:  0.9107
                                1:  0.0055:  0.0806:  0.0001
                                2:  0.0052:  0.0000:  0.0278
                                3:  0.0217:  0.0006:  0.0015
                                4:  0.0117:  0.0056:  0.0020
                                5:  0.0022:  0.0008:  0.0027
                                6:  0.0020:  0.0017:  0.0014
                                7:  0.0011:  0.0235:  0.0240
                                8:  0.0036:  0.0215:  0.0096
                                9:  0.0113:  0.0059:  0.0120
                               10:  0.0010:  0.0209:  0.0169
Rr2, i.e. average randomized R   :  0.0065:  0.0161:  0.0098
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8489:  0.8006:  0.9058:

 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          =    0.9107
r02         =    0.9106
rr02        =    0.9016
(r2-r02)/r2 =    0.0000 should be < 0.1 [1]
(r2-rr02)/r2=    0.0100 should be < 0.1 [1]
k           =    0.9648 should be 0.85 <  k < 1.15 [1]
kk          =    1.0257 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.9046 should be > 0.5 [2]

n           =      70
r2          =    0.9107
r02         =    0.9016
rr02        =    0.9106
(r2-r02)/r2 =    0.0100 should be < 0.1 [1]
(r2-rr02)/r2=    0.0000 should be < 0.1 [1]
k           =    1.0257 should be 0.85 <  k < 1.15 [1]
kk          =    0.9648 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.8239 should be > 0.5 [2]

Average Rm2 = 0.8642 should be larger 0.5 [3]
Delta Rm2 = 0.0807 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A:  71: 0.8522: 0.9202: 0.8975: 0.9249: 0.8412: 0.6685:       :       :       :       :   0.731:   0.589:      398
       P:  71: 0.8087: 0.8976: 0.8452: 0.9079: 0.7964: 0.5866:       :       :       :       :   0.836:   0.690:      292
       C:  70: 0.9107: 0.9491: 0.9273: 0.9467: 0.9053: 0.7087: 0.9041: 0.8958: 0.9319: 0.8642:   0.494:   0.408:      693

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 ] =       2.7830
 AD = Applicability domain

 :SMILES                                                                             :   DCW(3,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:C1=CC=C(C(=C1)Cl)Cl                                                                :      4.8674:      2.7000:      2.3724:      0.3276:      0.0274:     YES     : 95-50-1
+:C1=CC(=C(C(=C1)Cl)Cl)Cl                                                            :      6.1864:      3.3600:      2.9613:      0.3987:      0.0375:     YES     : 87-61-6
+:C1=CC(=C(C=C1Cl)Cl)Cl                                                              :      5.6974:      3.4500:      2.7430:      0.7070:      0.0339:     YES     : 120-82-1
+:C1=C(C=C(C=C1Cl)Cl)Cl                                                              :      5.4360:      3.5700:      2.6263:      0.9437:      0.0341:     YES     : 108-70-3
+:C1=C(C=C(C(=C1Cl)Cl)Cl)Cl                                                          :      6.7550:      4.1800:      3.2151:      0.9649:      0.0442:     YES     : 634-90-2
+:C1=CC=C(C=C1)Cl                                                                    :      3.5484:      2.4000:      1.7836:      0.6164:      0.0174:     YES     : 108-90-7
+:CC1=CC=C(C=C1)Cl                                                                   :      4.3757:      2.8700:      2.1529:      0.7171:      0.0177:     YES     : 106-43-4
+:C1=CC=C(C=C1)Br                                                                    :      4.0872:      2.5100:      2.0241:      0.4859:      0.0318:     YES     : 108-86-1
+:CC1=CC=C(C=C1)C                                                                    :      4.0843:      2.7600:      2.0229:      0.7371:      0.0144:     YES     : 106-42-3
+:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                       :     13.7491:      5.4700:      6.3374:     -0.8674:      0.0787:     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                    :      8.3585:      3.8700:      3.9310:     -0.0610:      6.1593:     NO      : 959-98-8
+:C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl                                   :      6.7356:      3.3600:      3.2064:      0.1536:     12.1159:     NO      : 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            :     11.9318:      5.4900:      5.5261:     -0.0361:      7.1277:     NO      : 5103-71-9
+:C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl                                           :      9.5470:      5.6500:      4.4615:      1.1885:      0.1066:     YES     : 3734-48-3
+:CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC                                                   :      4.9417:      2.3200:      2.4056:     -0.0856:      1.1252:     YES     : 121-75-5
+:CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl                                                :      8.4304:      4.3100:      3.9631:      0.3469:      0.1243:     YES     : 2921-88-2
+:CCCSP(=O)(OCC)SCCC                                                                 :      6.7272:      2.2600:      3.2027:     -0.9427:      1.0788:     YES     : 13194-48-4
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]                                           :      3.7899:      2.8900:      1.8914:      0.9986:      2.0957:     YES     : 122-14-5
+:CCOP(=S)(OCC)SCSP(=S)(OCC)OCC                                                      :      7.2369:      3.1700:      3.4302:     -0.2602:      1.1413:     YES     : 563-12-2
+:CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC                                                     :      4.5930:      3.2200:      2.2499:      0.9701:      0.1013:     YES     : 55-38-9
+:CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C                                                :      6.9574:      2.8000:      3.3055:     -0.5055:      0.1217:     YES     : 22224-92-6
+:CNC(=O)OC1=CC=CC2=CC=CC=C21                                                        :      3.9786:      1.0900:      1.9756:     -0.8856:      1.0829:     YES     : 63-25-2
+:CC(C)(/C=N/OC(=O)NC)SC                                                             :      3.6740:      0.3500:      1.8397:     -1.4897:      6.1012:     NO      : 116-06-3
+:CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C                                                   :      2.4173:      0.7700:      1.2786:     -0.5086:      0.1088:     YES     : 1563-66-2
+:C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl                                               :     10.7848:      4.7900:      5.0141:     -0.2241:      1.0572:     YES     : 2642-80-0
+:C1=CC=C(C=C1)O                                                                     :      1.3078:     -0.5300:      0.7834:     -1.3134:      0.0201:     YES     : 108-95-2
+:CCC1=CC=C(C=C1)O                                                                   :      2.9624:      0.6000:      1.5220:     -0.9220:      0.0207:     YES     : 123-07-9
+:CCNC1=NC(=NC(=N1)SC)NC(C)(C)C                                                      :      7.1637:      3.6700:      3.3976:      0.2724:      1.1834:     YES     : 886-50-0
+:CCC(C)NC1=NC(=NC(=N1)NCC)Cl                                                        :      7.7247:      3.6400:      3.6480:     -0.0080:      1.1534:     YES     : 7286-69-3
+:CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C                                                      :      7.6637:      3.6000:      3.6208:     -0.0208:      1.1600:     YES     : 139-40-2
+:C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br                                            :     11.1274:      5.8900:      5.1671:      0.7229:      1.1485:     YES     : 5436-43-1
+:C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                      :     14.0819:      6.5200:      6.4860:      0.0340:      2.1936:     YES     : 68631-49-2
+:CCCCOP(=O)(OCCCC)OCCCC                                                             :      7.9106:      5.0000:      3.7310:      1.2690:      0.0622:     YES     : 126-73-8
+:CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C                                     :     10.7778:      5.5000:      5.0110:      0.4890:      0.1279:     YES     : 78-30-8
+:C(=C(Cl)Cl)Cl                                                                      :      4.4898:      2.4100:      2.2039:      0.2061:      0.0257:     YES     : 79-01-6
+:C(Br)(Br)Br                                                                        :      5.0889:      1.8700:      2.4713:     -0.6013:      0.0808:     YES     : 75-25-2
+:C1=CC=C(C=C1)N                                                                     :      1.9998:      0.0100:      1.0923:     -1.0823:      0.0268:     YES     : 62-53-3
+:C1=CC=C(C=C1)C#N                                                                   :      2.7522:      1.0400:      1.4282:     -0.3882:      3.0216:     NO      : 100-47-0
+:C1=CC=C2C(=C1)C=CC3=CC=CC=C32                                                      :      8.9631:      3.8800:      4.2008:     -0.3208:      1.0598:     YES     : 85-01-8
+:C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3                                       :     11.8658:      5.2700:      5.4967:     -0.2267:     12.0728:     NO      : 50-32-8
+:C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3                                  :     13.0139:      5.6700:      6.0092:     -0.3392:     18.0736:     NO      : 193-39-5
+:C1=CC=C(C=C1)C2=CC=CC=C2                                                           :      6.7735:      3.4600:      3.2234:      0.2366:      0.0313:     YES     : 92-52-4
+:C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl                                                     :      9.0269:      4.5200:      4.2294:      0.2906:      0.0459:     YES     : 13029-08-8
+:C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl                                                     :      8.7656:      4.5000:      4.1127:      0.3873:      0.0461:     YES     : 33146-45-1
+:C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl                                                     :      8.8706:      4.7300:      4.1596:      0.5704:      0.0479:     YES     : 2050-68-2
+:C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl                                               :     10.1809:      5.3300:      4.7445:      0.5855:      0.0644:     YES     : 55702-46-0
+:C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl                                                 :     10.0846:      5.3300:      4.7015:      0.6285:      0.0561:     YES     : 15862-07-4
+:C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl                                                 :     10.1897:      5.3600:      4.7484:      0.6116:      0.0579:     YES     : 16606-02-3
+:C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)Cl)Cl                                                 :     10.1897:      5.2300:      4.7484:      0.4816:      0.0579:     YES     : 38444-90-5
+:C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl                                           :     11.7613:      5.8900:      5.4500:      0.4400:      0.0742:     YES     : 74338-24-2
+:C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl                                             :     10.9859:      5.4900:      5.1039:      0.3861:      0.0684:     YES     : 32598-10-0
+:C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl                                             :     11.2473:      5.7900:      5.2206:      0.5694:      0.0682:     YES     : 32598-11-1
+:C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl                                           :     12.2086:      5.9800:      5.6497:      0.3303:      0.0701:     YES     : 38380-03-9
+:C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                           :     12.4700:      5.6000:      5.7664:     -0.1664:      0.0699:     YES     : 74472-37-0
+:C1=CC(=C(C=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl                                           :     11.9472:      5.5200:      5.5330:     -0.0130:      0.0704:     YES     : 56558-17-9
+:C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl                                     :     13.7802:      6.6000:      6.3513:      0.2487:      0.0864:     YES     : 74472-40-5
+:C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     13.2912:      6.0300:      6.1330:     -0.1030:      0.0829:     YES     : 60145-22-4
+:C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     14.8467:      6.3600:      6.8274:     -0.4674:      0.0902:     YES     : 35065-30-6
+:C1=C(C=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     14.6102:      6.9600:      6.7219:      0.2381:      0.0929:     YES     : 60145-23-5
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl                                   :     14.6102:      5.6800:      6.7219:     -1.0419:      0.0929:     YES     : 52663-69-1
+:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                   :     14.8716:      6.2800:      6.8386:     -0.5586:      0.0927:     YES     : 52663-68-0
+:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                               :     15.9292:      5.7600:      7.3107:     -1.5507:      0.1029:     YES     : 35694-08-7
+:CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]                               :      4.9598:      3.9100:      2.4137:      1.4963:      4.0801:     NO      : 73507-41-2
+:CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C                                             :      9.2302:      3.9600:      4.3201:     -0.3601:      0.0686:     YES     : 13171-00-1
+:CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC                                               :      8.3216:      4.7700:      3.9145:      0.8555:      6.0623:     NO      : 83834-59-7
+:C1=CC=C(C=C1)C(=O)C2=CC=CC=C2O                                                     :      6.4497:      3.0400:      3.0788:     -0.0388:      1.0527:     YES     : 117-99-7
+:CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N                                   :     14.5778:      4.9600:      6.7074:     -1.7474:      3.0875:     NO      : 6197-30-4
+:CC(=O)C1=CC=CC=C1                                                                  :      4.0104:      1.0400:      1.9899:     -0.9499:      0.0259:     YES     : 98-86-2
+:C1=CC(=C(C=C1Cl)Cl)N                                                               :      4.1488:      1.6900:      2.0517:     -0.3617:      0.0433:     YES     : 554-00-7
+:C1=CC(=CC=C1O)F                                                                    :      0.9529:     -0.2800:      0.6249:     -0.9049:      2.0249:     YES     : 371-41-5
+:C1=CC=C(C=C1)CCO                                                                   :      3.3004:      0.1200:      1.6729:     -1.5529:      0.0218:     YES     : 60-12-8
-:C1=C(C(=CC(=C1Cl)Cl)Cl)Cl                                                          :      7.0164:      4.0900:      3.3318:      0.7582:      0.0439:     YES     : 95-94-3
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl                                                  :      9.0309:      4.9000:      4.2311:      0.6689:      0.0657:     YES     : 118-74-1
-:CC1=CC=CC=C1Cl                                                                     :      4.1480:      3.0700:      2.0513:      1.0187:      0.0139:     YES     : 95-49-8
-:C1=CC=C(C=C1)I                                                                     :      2.7504:      2.7300:      1.4274:      1.3026:      2.0131:     YES     : 591-50-4
-:CC1=CC=CC=C1                                                                       :      3.3800:      2.4800:      1.7084:      0.7716:      0.0077:     YES     : 108-88-3
-:CC1=CC(=CC=C1)C                                                                    :      4.3457:      2.9500:      2.1396:      0.8104:      0.0142:     YES     : 108-38-3
-:CC1=CC(=C(C=C1)C)C                                                                 :      4.8516:      2.9400:      2.3654:      0.5746:      0.0198:     YES     : 95-63-6
-:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                         :     12.8931:      5.1600:      5.9553:     -0.7953:      0.0753:     YES     : 53-19-0
-:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl                                           :     12.6405:      5.1900:      5.8425:     -0.6525:      0.0691:     YES     : 72-54-8
-:C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl                                       :     11.5408:      4.2600:      5.3516:     -1.0916:      0.1163:     YES     : 76-44-8
-: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           :     11.9318:      5.5000:      5.5261:     -0.0261:      7.1277:     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       :     13.3650:      5.3000:      6.1659:     -0.8659:      7.1378:     NO      : 5103-73-1
-:COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1                                                :      7.1778:      2.5400:      3.4038:     -0.8638:      3.1647:     NO      : 86-50-0
-:CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C                                                :      8.6743:      3.4300:      4.0719:     -0.6419:      0.1444:     YES     : 333-41-5
-:CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]                                            :      5.0152:      3.0300:      2.4384:      0.5916:      2.0920:     YES     : 56-38-2
-:CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC                                            :      3.9208:      2.1800:      1.9499:      0.2301:      0.1547:     YES     : 52-85-7
-:CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1                                                   :      7.5234:      2.6000:      3.5582:     -0.9582:      0.0895:     YES     : 26087-47-8
-:CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                  :      7.0167:      3.2900:      3.3319:     -0.0419:      0.0893:     YES     : 97-17-6
-:CCOP(=S)(OCC)OC1=NC=CN=C1                                                          :      5.6081:      1.7000:      2.7031:     -1.0031:      0.1266:     YES     : 297-97-2
-:COC1=NN(C(=O)S1)CSP(=S)(OC)OC                                                      :      2.6620:      2.8500:      1.3879:      1.4621:      3.1465:     NO      : 950-37-8
-:CCCCCCCCCC1=CC=CC=C1O                                                              :      8.8431:      3.4900:      4.1473:     -0.6573:      0.0206:     YES     : 25154-52-3
-:CC1=CC(=CC=C1)O                                                                    :      2.3965:     -0.0300:      1.2694:     -1.2994:      0.0202:     YES     : 108-39-4
-:CC1=CC(=CC(=C1)O)C                                                                 :      2.4585:      0.4200:      1.2971:     -0.8771:      0.0284:     YES     : 108-68-9
-:C1=CC(=CC(=C1)Cl)O                                                                 :      2.8883:      0.3100:      1.4889:     -1.1789:      0.0299:     YES     : 108-43-0
-:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O                                                   :      6.7904:      2.6500:      3.2309:     -0.5809:      0.0684:     YES     : 87-86-5
-:CC(C)NC1=NC(=NC(=N1)SC)NC(C)C                                                      :      7.2625:      4.4400:      3.4417:      0.9983:      1.1772:     YES     : 7287-19-6
-:CCNC1=NC(=NC(=N1)SC)NC(C)C                                                         :      6.6069:      4.3300:      3.1490:      1.1810:      1.1784:     YES     : 834-12-8
-:CCNC1=NC(=NC(=N1)Cl)NC(C)C                                                         :      7.0081:      2.3400:      3.3281:     -0.9881:      1.1611:     YES     : 1912-24-9
-:C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br                                          :     12.2751:      6.3000:      5.6794:      0.6206:      2.1621:     YES     : 60348-60-9
-:C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br                                  :     15.6273:      6.6100:      7.1759:     -0.5659:      2.2253:     YES     : 207122-16-5
-:C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl                                         :      9.4861:      5.5900:      4.4344:      1.1556:      2.1106:     YES     : 1746-01-6
-:CC(C)COP(=O)(OCC(C)C)OCC(C)C                                                       :      6.9463:      4.6800:      3.3005:      1.3795:      0.0782:     YES     : 126-71-6
-:CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2                                         :     11.9126:      5.3900:      5.5176:     -0.1276:      0.0925:     YES     : 1241-94-7
-:CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C                               :     13.3635:      5.7700:      6.1653:     -0.3953:      0.1424:     YES     : 563-04-2
-:CC(=O)OC1=CC=CC=C1                                                                 :      2.5212:      0.8600:      1.3251:     -0.4651:      0.0360:     YES     : 122-79-2
-:C(C(Cl)Cl)(Cl)Cl                                                                   :      5.4594:      2.1700:      2.6367:     -0.4667:      0.0341:     YES     : 79-34-5
-:C(Cl)(Br)Br                                                                        :      4.6011:      2.1600:      2.2536:     -0.0936:      0.0594:     YES     : 124-48-1
-:C1=CC(=C(C=C1N)Cl)Cl                                                               :      3.7014:      1.3900:      1.8519:     -0.4619:      1.0391:     YES     : 95-76-1
-:C1=CC2=C3C(=C1)C=CC3=CC=C2                                                         :      6.6161:      3.2100:      3.1531:      0.0569:      0.0632:     YES     : 208-96-8
-:C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2                                               :      8.7930:      4.4100:      4.1249:      0.2851:      6.0634:     NO      : 129-00-0
-:C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32                                    :     14.4308:      5.6800:      6.6417:     -0.9617:     12.0709:     NO      : 53-70-3
-:C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl                                               :     10.4423:      4.9300:      4.8612:      0.0688:      0.0642:     YES     : 37680-65-2
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)Cl                                               :     10.4423:      5.3000:      4.8612:      0.4388:      0.0642:     YES     : 38444-85-8
-:C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl                                             :     11.4036:      5.4900:      5.2903:      0.1997:      0.0661:     YES     : 70362-47-9
-:C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl                                             :     11.1422:      5.6100:      5.1737:      0.4363:      0.0664:     YES     : 62796-65-0
-:C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl                                           :     11.7613:      5.1800:      5.4500:     -0.2700:      0.0742:     YES     : 41464-41-9
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl                                           :     11.7613:      5.9200:      5.4500:      0.4700:      0.0742:     YES     : 41464-43-1
-:C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                             :     11.2473:      5.8600:      5.2206:      0.6394:      0.0682:     YES     : 33025-41-1
-:C1=CC(=C(C(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl)Cl                                           :     11.7613:      5.4900:      5.4500:      0.0400:      0.0742:     YES     : 41464-46-4
-:C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl                                       :     13.0803:      6.0200:      6.0389:     -0.0189:      0.0843:     YES     : 60145-20-2
-:C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                         :     12.7226:      6.1000:      5.8792:      0.2208:      0.0762:     YES     : 41464-51-1
-:C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl                                         :     12.5663:      5.6700:      5.8094:     -0.1394:      0.0782:     YES     : 57465-28-8
-:C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     13.5276:      6.4000:      6.2386:      0.1614:      0.0802:     YES     : 38380-05-1
-:C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl                                       :     13.5526:      6.3300:      6.2497:      0.0803:      0.0826:     YES     : 38380-04-0
-:C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl                                     :     13.8853:      5.3500:      6.3983:     -1.0483:      0.0883:     YES     : 69782-90-7
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                       :     13.2912:      5.3100:      6.1330:     -0.8230:      0.0829:     YES     : 52663-72-6
-:C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                     :     13.6489:      5.3200:      6.2927:     -0.9727:      0.0910:     YES     : 32774-16-6
-:C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                                   :     14.5853:      6.7800:      6.7107:      0.0693:      0.0904:     YES     : 52663-71-5
-:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     14.8716:      6.7300:      6.8386:     -0.1086:      0.0927:     YES     : 52663-64-6
-:C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                   :     14.8716:      6.3000:      6.8386:     -0.5386:      0.0927:     YES     : 35065-29-3
-:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl                           :     16.9869:      6.6000:      7.7829:     -1.1829:      0.1132:     YES     : 40186-72-9
-:CCCCCCCC                                                                           :      6.0807:      4.7000:      2.9141:      1.7859:      0.0022:     YES     : 111-65-9
-:CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C                                             :     10.1615:      3.9700:      4.7358:     -0.7658:      1.0943:     YES     : 1222-05-5
-:CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C                                          :      9.9102:      4.0100:      4.6237:     -0.6137:      0.0770:     YES     : 21145-77-7
-:C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl                                             :      6.3155:      3.0200:      3.0189:      0.0011:      0.0852:     YES     : 3380-34-5
-:CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C                                          :      8.4579:      3.3900:      3.9753:     -0.5853:      9.0824:     NO      : 38102-62-4
-:CCCCC(CC)COC(=O)C1=CC=CC=C1O                                                       :      7.1736:      4.7000:      3.4020:      1.2980:      0.0550:     YES     : 118-60-5
-:CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O                                                :      6.2815:      4.5500:      3.0037:      1.5463:      1.0702:     YES     : 118-56-9
-:C1=CC(=CC(=C1)Br)O                                                                 :      3.3760:      0.4600:      1.7067:     -1.2467:      0.0514:     YES     : 591-20-8
-:C1=CC=C(C=C1)CO                                                                    :      2.4731:     -0.3500:      1.3036:     -1.6536:      0.0215:     YES     : 100-51-6
-:CC1=CC(=CC=C1)CO                                                                   :      3.5618:      0.1700:      1.7896:     -1.6196:      0.0216:     YES     : 587-03-1
#:C1=CC(=CC=C1Cl)Cl                                                                  :      4.6397:      2.9300:      2.2708:      0.6592:      0.0236:     YES     : 106-46-7
#:C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl                                                      :      8.0740:      4.3500:      3.8040:      0.5460:      0.0542:     YES     : 608-93-5
#:CC1=CC(=C(C=C1Cl)Cl)Cl                                                             :      6.5247:      4.1700:      3.1123:      1.0577:      0.0342:     YES     : 6639-30-1
#:C1=CC=CC=C1                                                                        :      2.5527:      1.9900:      1.3391:      0.6509:      0.0074:     YES     : 71-43-2
#:CCC1=CC=CC=C1                                                                      :      4.2073:      2.7900:      2.0778:      0.7122:      0.0080:     YES     : 100-41-4
#:CCCC1=CC=CC=C1                                                                     :      5.0346:      3.1400:      2.4471:      0.6929:      0.0083:     YES     : 103-65-1
#:CC(C)C1=CC=CC=C1                                                                   :      4.7132:      3.2500:      2.3036:      0.9464:      0.0137:     YES     : 98-82-8
#:CC1=CC(=CC(=C1)C)C                                                                 :      5.1130:      3.2500:      2.4821:      0.7679:      0.0196:     YES     : 108-67-8
#:C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl                                        :     13.0321:      5.8900:      6.0173:     -0.1273:      0.0765:     YES     : 3424-82-6
#:C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl                                     :     14.0017:      5.7700:      6.4502:     -0.6802:      0.0850:     YES     : 789-02-6
#:COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl                                       :     10.3177:      4.2600:      4.8056:     -0.5456:      0.0921:     YES     : 72-43-5
#:C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl                                                     :      8.6140:      3.0400:      4.0450:     -1.0050:      0.0621:     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              :      9.4887:      5.2500:      4.4355:      0.8145:     15.0867:     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~:      8.1968:      4.7500:      3.8588:      0.8912:     23.0943:     NO      : 60-57-1
#:C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O                                   :      8.8180:      3.1500:      4.1361:     -0.9861:     11.1173:     NO      : 7421-93-4
#:[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl     :      9.4612:      4.5900:      4.4232:      0.1668:     16.1181:     NO      : 1024-57-3
#:COP(=O)(OC)OC=C(Cl)Cl                                                              :      3.3461:      1.9500:      1.6933:      0.2567:      0.0749:     YES     : 62-73-7
#:COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl                                                  :      6.4535:      3.5400:      3.0805:      0.4595:      0.0949:     YES     : 299-84-3
#:CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2                                               :      7.5266:      3.2600:      3.5596:     -0.2996:      1.1146:     YES     : 18854-01-8
#:COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]                                              :      3.3606:      2.0700:      1.6998:      0.3702:      2.0913:     YES     : 298-00-0
#:CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl                                                 :      8.3301:      4.0000:      3.9183:      0.0817:      1.0959:     YES     : 34643-46-4
#:CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl                                                :      8.5959:      3.6000:      4.0369:     -0.4369:      0.1170:     YES     : 4824-78-6
#:C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl                                                :     10.3940:      5.4800:      4.8397:      0.6403:      0.0564:     YES     : 2642-81-1
#:CC(C)(C)CC(C)(C)C1=CC=CC=C1O                                                       :      6.8320:      3.2800:      3.2495:      0.0305:      0.0404:     YES     : 27193-28-8
#:CC(C)NC1=NC(=NC(=N1)OC)NC(C)C                                                      :      5.6228:      2.9400:      2.7097:      0.2303:      1.1656:     YES     : 1610-18-0
#:C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl                                     :     10.5438:      5.7100:      4.9065:      0.8035:      2.1209:     YES     : 40321-76-4
#:C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3                                      :     10.8298:      4.9400:      5.0342:     -0.0942:      0.1274:     YES     : 115-86-6
#:CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C                               :     12.5793:      5.8500:      5.8152:      0.0348:      0.1430:     YES     : 78-32-0
#:CC(Cl)(Cl)Cl                                                                       :      4.4018:      2.7500:      2.1646:      0.5854:      0.0239:     YES     : 71-55-6
#:C(C(Cl)(Cl)Cl)Cl                                                                   :      5.4594:      2.6600:      2.6367:      0.0233:      0.0341:     YES     : 630-20-6
#:C1=CC=C(C(=C1)N)Cl                                                                 :      2.5957:      1.0400:      1.3583:     -0.3183:      0.0407:     YES     : 95-51-2
#:C1=CC(=CC=C1N)Cl                                                                   :      2.6437:      0.8400:      1.3798:     -0.5398:      1.0288:     YES     : 106-47-8
#:C1=CC=C(C=C1)[N+](=O)[O-]                                                          :      2.6045:      1.2100:      1.3622:     -0.1522:      2.0303:     YES     : 98-95-3
#:C1CC2=CC=CC3=C2C1=CC=C3                                                            :      6.7591:      3.5500:      3.2169:      0.3331:      0.0544:     YES     : 83-32-9
#:C1=CC=C2C=C3C=CC=CC3=CC2=C1                                                        :      7.0821:      3.9700:      3.3611:      0.6089:      0.0613:     YES     : 120-12-7
#:C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43                                              :     11.5729:      4.9100:      5.3659:     -0.4559:      6.0640:     NO      : 218-01-9
#:C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32                                              :     11.4284:      4.9200:      5.3014:     -0.3814:      7.0629:     NO      : 56-55-3
#:C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1                                         :     11.7934:      5.2300:      5.4644:     -0.2344:     12.0709:     NO      : 205-99-2
#:C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1                                         :     10.7414:      5.3300:      4.9947:      0.3353:     12.0698:     NO      : 207-08-9
#:C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2                                :     11.1388:      5.5400:      5.1722:      0.3678:     18.0711:     NO      : 191-24-2
#:CC1=CC=CC2=CC=CC=C12                                                               :      6.5817:      3.2600:      3.1377:      0.1223:      1.0207:     YES     : 90-12-0
#:CC1=CC2=C(C=C1)C=C(C=C2)C                                                          :      6.8080:      3.5900:      3.2388:      0.3512:      0.0391:     YES     : 581-42-0
#:CC1=C2C=CC3=CC=CC=C3C2=CC=C1                                                       :      7.9094:      4.5000:      3.7305:      0.7695:      0.0616:     YES     : 832-69-9
#:C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl                                                   :      9.1232:      4.8900:      4.2723:      0.6177:      0.0542:     YES     : 16605-91-7
#:C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl                                                   :      9.1232:      4.2100:      4.2723:     -0.0623:      0.0542:     YES     : 34883-43-7
#:C1=CC=C(C(=C1)C2=C(C(=CC=C2)Cl)Cl)Cl                                               :     10.4423:      5.1200:      4.8612:      0.2588:      0.0642:     YES     : 38444-78-9
#:C1=CC=C(C(=C1)C2=C(C=C(C=C2)Cl)Cl)Cl                                               :     10.1809:      4.8500:      4.7445:      0.1055:      0.0644:     YES     : 37680-66-3
#:C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl                                                 :      9.9283:      5.0600:      4.6317:      0.4283:      0.0582:     YES     : 7012-37-5
#:C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl                                                 :      9.8232:      5.1800:      4.5848:      0.5952:      0.0563:     YES     : 35693-92-6
#:C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)Cl)Cl                                               :     10.7036:      5.2700:      4.9779:      0.2921:      0.0640:     YES     : 37680-69-6
#:C1=CC=C(C(=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl                                           :     11.4999:      5.4900:      5.3333:      0.1567:      0.0745:     YES     : 52663-59-9
#:C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl                                             :     11.2473:      5.3100:      5.2206:      0.0894:      0.0682:     YES     : 32598-13-3
#:C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl                                           :     12.2336:      5.7700:      5.6609:      0.1091:      0.0726:     YES     : 38379-99-6
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl                                           :     12.2336:      6.1100:      5.6609:      0.4491:      0.0726:     YES     : 38380-01-7
#:C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl                                         :     12.9840:      5.6400:      5.9959:     -0.3559:      0.0760:     YES     : 74472-36-9
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl                                         :     12.5913:      5.6000:      5.8206:     -0.2206:      0.0807:     YES     : 65510-44-3
#:C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)C                                      :     13.3326:      6.2100:      6.1515:      0.0585:      0.0852:     YES     : 38380-07-3
#:C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl                                     :     13.9103:      6.4800:      6.4094:      0.0706:      0.0908:     YES     : 52744-13-5
#:C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl                                       :     13.5526:      6.7200:      6.2497:      0.4703:      0.0826:     YES     : 35694-06-5
#:C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl                                       :     13.5526:      6.6100:      6.2497:      0.3603:      0.0826:     YES     : 52712-04-6
#:C1=C(C=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     13.2663:      6.6600:      6.1219:      0.5381:      0.0804:     YES     : 51908-16-8
#:C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                                       :     13.5276:      6.5600:      6.2386:      0.3214:      0.0802:     YES     : 74472-44-9
#:C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl                                   :     14.6102:      6.8600:      6.7219:      0.1381:      0.0929:     YES     : 52712-05-7
#:C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl                               :     15.9292:      6.5800:      7.3107:     -0.7307:      0.1029:     YES     : 2136-99-4
#:C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl                               :     15.6679:      7.4700:      7.1940:      0.2760:      0.1032:     YES     : 74472-52-9
#:CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C                                          :      9.8593:      4.3600:      4.6009:     -0.2409:      0.0776:     YES     : 68140-48-7
#:CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C                                                    :      7.2273:      3.4600:      3.4260:      0.0340:      0.0625:     YES     : 33704-61-9
#:COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl                                            :      8.3677:      3.6200:      3.9351:     -0.3151:      0.0862:     YES     : 4640-01-1
#:COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                 :      6.1316:      3.0800:      2.9368:      0.1432:      0.0763:     YES     : 131-57-7
#:C1=C(C(=CC(=C1Cl)Cl)Cl)N                                                           :      5.4679:      2.0800:      2.6405:     -0.5605:      0.0533:     YES     : 636-30-6
