This file contains experimental and calculated values of the endpoint for visible sets


Hydrogen suppressed graph (HSG) is used in the model

SMILES is used in the model

Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =819

Balance of correlations. Standard target function: R[TRN] and R[iTRN] is used

Index of ideality of correlation IIC) has been involved
for the Monte Carlo optimization (IIC weight= 0.2000)



IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =54

Defect of Split = 353.8688

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -7.52487 c1=   0.09490
InvTraining set: c0=  -7.58744 c1=   0.09691
Calibration set: c0=  -7.12480 c1=   0.08394

Slope and intesept calculated with training set give the model:

Endpoint =  -7.5248655 ( 0.0164097) +    0.0948964 ( 0.0003981) * DCW(1,15)

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;
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: 1000 permutations for each average
The randomized correlation coefficients are not constants,
but they have some range, as rule, about 0.03. 

                                 : Train  :InvTrain: Calib 
                                 :      67:      67:      39
                                 :  0.9191:  0.9252:  0.8557
                                1:  0.0189:  0.0177:  0.0005
                                2:  0.0306:  0.0217:  0.0010
                                3:  0.0027:  0.0082:  0.0004
                                4:  0.0131:  0.0075:  0.0692
                                5:  0.0234:  0.0143:  0.0186
                                6:  0.0001:  0.0002:  0.0000
                                7:  0.0296:  0.0020:  0.0690
                                8:  0.0655:  0.0043:  0.0020
                                9:  0.0101:  0.0012:  0.0452
                               10:  0.0095:  0.0053:  0.0019
Rr2, i.e. average randomized R   :  0.0204:  0.0082:  0.0208
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.9089:  0.9210:  0.8453:

 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?
    (2016) Science of the Total Environment, . Article in Press.

The range of endpoint:
Min= -8.9 Max= -1.9 Middle= -5.4

n           =      39
r2          =    0.8557
r02         =    0.8540
rr02        =    0.8448
(r2-r02)/r2 =    0.0019 should be < 0.1 [1]
(r2-rr02)/r2=    0.0127 should be < 0.1 [1]
k           =    1.0086 should be 0.85 <  k < 1.15 [1]
kk          =    0.9803 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.8208 should be > 0.5 [2]

n           =      39
r2          =    0.8557
r02         =    0.8448
rr02        =    0.8540
(r2-r02)/r2 =    0.0127 should be < 0.1 [1]
(r2-rr02)/r2=    0.0019 should be < 0.1 [1]
k           =    0.9803 should be 0.85 <  k < 1.15 [1]
kk          =    1.0086 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7665 should be > 0.5 [2]

Average Rm2 = 0.7936 should be larger 0.5 [3]
Delta Rm2 = 0.0543 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :  Q2F1 :  Q2F2 :  Q2F3 :     s  :    MAE :  F     
Training:  67: 0.9191: 0.9578: 0.9305: 0.9145:       :       :       :   0.376:   0.291:      739
InvTrain:  67: 0.9252: 0.9601: 0.8929: 0.9208:       :       :       :   0.363:   0.262:      803
Calib   :  39: 0.8557: 0.9233: 0.9250: 0.8424: 0.8437: 0.8393: 0.8539:   0.508:   0.412:      219

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Training set - invisible Training set - Calibration set

 :SMILES                                            :   DCW(1,15):        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:CC(C)CC(C)(C)Cx                                   :    21.46579:     -5.2000:     -5.4878:      0.2878:  0/154: 26635-64-3
+:CCCCCCCCCCCCx                                     :    36.28176:     -3.5000:     -4.0819:      0.5819:  0/196: 112-40-3
+:C1CCC(C1)CBrx                                     :    36.04591:     -4.2000:     -4.1042:     -0.0958:  0/133: 137-43-9
+:CC1CCCCC1x                                        :    35.39750:     -4.5000:     -4.1658:     -0.3342:  0/127: 108-87-2
+:C(Br)(Br)Brx                                      :    42.86702:     -3.2000:     -3.4569:      0.2569:  0/ 88: 75-25-2
+:CIx                                               :    27.82791:     -4.2000:     -4.8841:      0.6841:  0/ 46: 74-88-4
+:C(Cl)Brx                                          :    34.75977:     -4.2000:     -4.2263:      0.0263:  0/ 67: 74-97-5
+:CCIx                                              :    28.02910:     -4.5000:     -4.8650:      0.3650:  0/ 61: 75-03-6
+:C(CCl)Clx                                         :    27.72768:     -5.0000:     -4.8936:     -0.1064:  0/ 82: 107-06-2
+:CC(C)Ix                                           :    29.29394:     -4.8000:     -4.7450:     -0.0550:  0/ 82: 75-30-9
+:CC(CCl)Clx                                        :    24.02302:     -4.9000:     -5.2452:      0.3452:  0/ 97: 78-87-5
+:C([CH]CCl)Clx                                     :    27.79626:     -4.8000:     -4.8871:      0.0871:  0/118: 142-28-9
+:CC(C)CIx                                          :    36.34239:     -4.3000:     -4.0761:     -0.2239:  0/ 97: 513-38-2
+:C(=C(Cl)Cl)(Cl)Clx                                :    44.96352:     -3.8000:     -3.2580:     -0.5420:  0/127: 127-18-4
+:C1=CC=CC=C1x                                      :    34.87821:     -4.0000:     -4.2150:      0.2150:  0/121: 71-43-2
+:CC1=CC=CC=C1[CH2]x                                :    51.49999:     -2.9000:     -2.6377:     -0.2623:  0/175: 95-47-6
+:CC1=CC(=CC(=C1)C)Cx                               :    41.77966:     -3.5000:     -3.5601:      0.0601:  0/178: 108-67-8
+:C1CCC2=CC=CC=C2C1x                                :    49.81709:     -2.5000:     -2.7974:      0.2974:  0/187: 119-64-2
+:C1=CC=C(C=C1)Clx                                  :    43.65407:     -3.0000:     -3.3823:      0.3823:  0/142: 108-90-7
+:C1=CC(=CC(=C1)Br)Brx                              :    52.48655:     -2.6000:     -2.5441:     -0.0559:  0/163: 108-36-1
+:C1=CC(=CC(=C1)Br)Clx                              :    49.49116:     -3.0000:     -2.8283:     -0.1717:  0/163: 108-37-2
+:C1=CC=C(C=C1)[N+](=O)[O-]x                        :    40.67417:     -3.9000:     -3.6650:     -0.2350:  0/199: 98-95-3
+:C1=CC=C(C=C1)C#Nx                                 :    31.74305:     -4.2000:     -4.5126:      0.3126:  0/160: 100-47-0
+:C1=CC=C(C=C1)C=Ox                                 :    40.43914:     -4.2000:     -3.6873:     -0.5127:  0/160: 100-52-7
+:C1=CC=C(C=C1)N=C=Ox                               :    42.86374:     -3.4000:     -3.4573:      0.0573:  0/178: 103-71-9
+:CC1=CC2=C(C=C1)C=C(C=C2)Cx                        :    58.10530:     -2.1000:     -2.0109:     -0.0891:  0/235: 28804-88-8
+:C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32x                 :    57.26887:     -1.9000:     -2.0903:      0.1903:  0/304: 605-02-7
+:CC(=O)Cx                                          :     8.44656:     -7.0000:     -6.7233:     -0.2767:  0/ 85: 67-64-1
+:CC1=CC=CS1x                                       :    46.87198:     -3.0000:     -3.0769:      0.0769:  0/118: 554-14-3
+:C1=CC=C2C(=C1)C=CC=N2x                            :    50.06850:     -2.9000:     -2.7735:     -0.1265:  0/199: 91-22-5
+:C1CCCCC1x                                         :    29.38002:     -5.3000:     -4.7368:     -0.5632:  0/112: 110-82-7
+:CC1CCCCC1Cx                                       :    34.02131:     -4.6000:     -4.2964:     -0.3036:  0/142: 2207-01-4
+:C(CBr)CBrx                                        :    37.05624:     -4.2000:     -4.0084:     -0.1916:  0/ 97: 109-64-8
+:CC1=CC=C(C=C1)Cx                                  :    45.68732:     -3.3000:     -3.1893:     -0.1107:  0/157: 106-42-3
+:CCC1=CC=CC=C1x                                    :    39.14363:     -3.4000:     -3.8103:      0.4103:  0/151: 100-41-4
+:C=CC#Nx                                           :    10.43142:     -6.4000:     -6.5350:      0.1350:  0/ 82: 107-13-1
+:COCCOCCOCx                                        :    22.60277:     -5.2000:     -5.3799:      0.1799:  0/151: 111-96-6
+:CCCCBrx                                           :    34.49543:     -3.7400:     -4.2514:      0.5114:  0/ 91: 109-65-9
+:CCCCCCCCBrx                                       :    45.90841:     -3.0900:     -3.1683:      0.0783:  0/151: 111-83-1
+:CCCCCCCCCCCCCCBrx                                 :    59.48732:     -2.5900:     -1.8797:     -0.7103:  0/241: 112-71-0
+:COx                                               :   -12.31943:     -8.8700:     -8.6939:     -0.1761:  0/ 46: 67-56-1
+:CCCCCCCCCCCOx                                     :    34.32684:     -3.9900:     -4.2674:      0.2774:  0/196: 112-42-5
+:CCCC(C)Ox                                         :    19.59123:     -5.5700:     -5.6657:      0.0957:  0/112: 6032-29-7
+:C(CO)COx                                          :    11.24137:     -7.0500:     -6.4581:     -0.5919:  0/ 97: 504-63-2
+:COC1=CC=C(C=C1)Brx                                :    51.86500:     -2.5400:     -2.6031:      0.0631:  0/172: 104-92-7
+:COC1=CC(=CC=C1)Brx                                :    52.52413:     -2.5500:     -2.5405:     -0.0095:  0/172: 2398-37-0
+:C1CCOC1x                                          :    31.57605:     -5.1700:     -4.5284:     -0.6416:  0/ 97: 109-99-9
+:CCCCCCC(=O)Ox                                     :    27.10800:     -4.2600:     -4.9524:      0.6924:  0/160: 111-14-8
+:CCCCCCCC(=O)Ox                                    :    30.88427:     -4.9800:     -4.5941:     -0.3859:  0/175: 124-07-2
+:CC1=CC=CC=C1Ox                                    :    28.61899:     -5.5400:     -4.8090:     -0.7310:  0/151: 95-48-7
+:C(I)Ix                                            :    32.83716:     -4.8200:     -4.4087:     -0.4113:  0/ 67: 75-11-6
+:CC[N+](=O)[O-]x                                   :    12.66133:     -6.7000:     -6.3234:     -0.3766:  0/118: 79-24-3
+:CCCCNx                                            :    32.77802:     -3.3000:     -4.4143:      1.1143:  0/ 91: 109-73-9
+:Cl[Ge](Cl)(Cl)Clx                                 :    31.46600:     -4.1000:     -4.5389:      0.4389:  0/109: 10038-98-9
+:Cl[Sn](Cl)(Cl)Clx                                 :    36.41365:     -3.7000:     -4.0693:      0.3693:  0/121: 7646-78-8
+:[Si](Br)(Br)(Br)Brx                               :    37.40470:     -3.8900:     -3.9753:      0.0853:  0/115: 7789-66-4
+:C[N+](=O)[O-]x                                    :    19.80378:     -4.8200:     -5.6456:      0.8256:  0/103: 75-52-5
+:C1CCNCC1x                                         :    56.42289:     -2.1400:     -2.1705:      0.0305:  0/112: 110-89-4
+:CCCCCy                                            :    16.33923:     -6.5720:     -5.9743:     -0.5977:  0/ 91: 109-66-0
+:CCCCCCCCy                                         :    25.48906:     -5.0950:     -5.1060:      0.0110:  0/136: 111-65-9
+:CCCCCCCCCCy                                       :    30.01536:     -4.9130:     -4.6765:     -0.2365:  0/166: 124-18-5
+:CCCCCCCCCCCCy                                     :    34.54166:     -4.5780:     -4.2470:     -0.3310:  0/196: 112-40-3
+:CC1=CC=C(C=C1)Cy                                  :    46.22690:     -3.2360:     -3.1381:     -0.0979:  0/157: 106-42-3
+:CC1=CC=CC=C1y                                     :    40.14503:     -3.7500:     -3.7152:     -0.0348:  0/136: 108-88-3
+:C(=S)=Sy                                          :    45.99309:     -3.1510:     -3.1603:      0.0093:  0/ 73: 75-15-0
+:CCCCOy                                            :    17.53411:     -6.0230:     -5.8609:     -0.1621:  0/ 91: 71-36-3
+:CCCCCCCCCCOy                                      :    33.47340:     -4.1520:     -4.3484:      0.1964:  0/181: 112-30-1
-:CCCCCCx                                           :    21.50987:     -5.1000:     -5.4837:      0.3837:  0/106: 110-54-3
-:C1CCC(CC1)Ix                                      :    39.67079:     -2.8000:     -3.7603:      0.9603: 10/133: 626-62-0
-:C1CCC=CC1x                                        :    34.10072:     -3.8000:     -4.2888:      0.4888:  0/115: 110-83-8
-:C(Cl)Clx                                          :    29.71329:     -4.6000:     -4.7052:      0.1052:  3/ 67: 75-09-2
-:C(C(Cl)Cl)(Cl)Clx                                 :    42.03358:     -3.1000:     -3.5360:      0.4360:  0/124: 79-34-5
-:CC(Cl)(Cl)Clx                                     :    28.29243:     -4.7000:     -4.8400:      0.1400:  1/103: 71-55-6
-:C[CH]CClx                                         :    20.08379:     -5.6000:     -5.6190:      0.0190:  2/ 97: 540-54-5
-:CC(C)CClx                                         :    26.57371:     -5.4000:     -5.0031:     -0.3969:  1/ 97: 513-36-0
-:CC(C)(C)Brx                                       :    25.76896:     -5.0000:     -5.0795:      0.0795:  1/103: 507-19-7
-:CC1=CC(=C(C(=C1)C)C)Cx                            :    48.62629:     -2.4000:     -2.9104:      0.5104:  3/199: 527-53-7
-:CCC1=CC=CC=C1C(C)Cx                               :    47.18809:     -3.6000:     -3.0469:     -0.5531:  3/202: 98-82-8
-:CC(C)(C)C1=CC=CC=C1x                              :    39.83470:     -3.7000:     -3.7447:      0.0447:  2/193: 98-06-6
-:C1=CC=C(C(=C1)Cl)Clx                              :    56.21027:     -2.4000:     -2.1907:     -0.2093:  4/163: 95-50-1
-:C=CC1=CC=CC=C1x                                   :    40.46561:     -3.2000:     -3.6848:      0.4848:  0/154: 100-42-5
-:COC1=CC=CC=C1x                                    :    38.45624:     -3.1000:     -3.8755:      0.7755:  0/151: 100-66-3
-:CC1=CC(=CC=C1)[N+](=O)[O-]x                       :    42.70428:     -3.4000:     -3.4724:      0.0724:  3/214: 99-08-1
-:C1=CC=C(C=C1)Sx                                   :    46.68322:     -3.0000:     -3.0948:      0.0948: 13/142: 108-98-5
-:C1=CC=C(C=C1)CBrx                                 :    47.37545:     -3.1000:     -3.0291:     -0.0709:  0/157: 100-39-0
-:CC1=CC=CC2=CC=CC=C12x                             :    53.72047:     -2.2000:     -2.4270:      0.2270:  9/208: 90-12-0
-:CN(C)C=Ox                                         :    22.53587:     -5.3000:     -5.3863:      0.0863:  2/100: 68-12-2
-:C1=CSC=C1x                                        :    34.07661:     -4.4000:     -4.2911:     -0.1089:  5/103: 110-02-1
-:CN1CCCC1=Ox                                       :    30.34671:     -3.9000:     -4.6451:      0.7451:  7/130: 872-50-4
-:C1=CC=C(C=C1)Nx                                   :    34.10323:     -3.9000:     -4.2886:      0.3886: 10/142: 62-53-3
-:CNC1=CC=CC=C1x                                    :    49.93174:     -3.8000:     -2.7865:     -1.0135:  1/151: 100-61-8
-:CN(C)C1=CC=CC=C1x                                 :    43.76724:     -3.2000:     -3.3715:      0.1715:  6/172: 121-69-7
-:CCCCCCCCCCCCCCx                                   :    40.80806:     -4.3000:     -3.6523:     -0.6477:  0/226: 629-59-4
-:CC1=CCCCC1x                                       :    38.80372:     -3.8000:     -3.8425:      0.0425:  0/130: 591-49-1
-:C(Cl)(Cl)Clx                                      :    30.37791:     -4.8000:     -4.6421:     -0.1579:  1/ 88: 67-66-3
-:CC(C)CBrx                                         :    30.76016:     -4.9000:     -4.6058:     -0.2942:  0/ 97: 78-77-3
-:CC(C)([CH2])Clx                                   :    23.93237:     -5.7000:     -5.2538:     -0.4462:  4/127: 507-20-0
-:CC(C)(C)Ix                                        :    26.89500:     -4.4000:     -4.9726:      0.5726: 13/103: 558-17-8
-:CC1=C(C(=C(C=C1)C)C)Cx                            :    48.16739:     -2.9000:     -2.9540:      0.0540:  4/199: 488-23-3
-:CCC(C)C1=CC=CC=C1x                                :    40.73121:     -3.6000:     -3.6596:      0.0596:  1/187: 135-98-8
-:C1=CC=C(C=C1)Ix                                   :    43.91616:     -3.5000:     -3.3574:     -0.1426: 11/142: 591-50-4
-:CC1=CC=CC=C1[N+](=O)[O-]x                         :    44.24806:     -3.4000:     -3.3259:     -0.0741:  7/208: 88-72-2
-:CC1=C(C2=CC=CC=C2C=C1)Brx                         :    60.10375:     -2.1000:     -1.8212:     -0.2788: 11/229: 2586-62-1
-:CCCOx                                             :    13.79466:     -6.4000:     -6.2158:     -0.1842:  1/ 76: 71-23-8
-:CCCCCCCCOx                                        :    27.53739:     -5.0000:     -4.9117:     -0.0883:  0/151: 111-87-5
-:C(C(Cl)Cl)Clx                                     :    32.56415:     -4.7800:     -4.4346:     -0.3454:  0/103: 79-00-5
-:CCC(C)Ox                                          :    13.43698:     -6.3400:     -6.2497:     -0.0903:  0/ 97: 78-92-2
-:C1=CC=C(C=C1)CC(=O)CC2=CC=CC=C2x                  :    48.95918:     -3.4000:     -2.8788:     -0.5212:  5/301: 102-04-5
-:CC1=C(C2=CC=CC=C2C=C1)Cx                          :    57.31104:     -2.1200:     -2.0863:     -0.0337:  2/229: 573-98-8
-:CC#Nx                                             :     5.16647:     -7.5400:     -7.0346:     -0.5054:  4/ 64: 75-05-8
-:CCCC(=O)Ox                                        :    19.54752:     -5.7400:     -5.6699:     -0.0701:  0/115: 107-92-6
-:CCCCC(=O)Ox                                       :    24.28327:     -5.0500:     -5.2205:      0.1705:  0/130: 109-52-4
-:CCCCCCCCC(=O)Ox                                   :    33.14742:     -4.4100:     -4.3793:     -0.0307:  0/190: 112-05-0
-:C(C(F)(Cl)Cl)(F)(F)Clx                            :    17.54884:     -5.7700:     -5.8595:      0.0895: 70/166: 76-13-1
-:C(=CBr)Brx                                        :    42.12940:     -3.6700:     -3.5269:     -0.1431:  1/ 85: 540-49-8
-:C(C(F)(F)Cl)Clx                                   :    25.68834:     -5.3800:     -5.0871:     -0.2929: 37/124: 1649-08-7
-:C1CCCC1x                                          :    20.42306:     -6.5200:     -5.5868:     -0.9332:  0/ 97: 287-92-3
-:C(Cl)Brx                                          :    34.75977:     -4.2000:     -4.2263:      0.0263:  0/ 67: 74-97-5
-:C[C@@H]1CCCC[C@H]1Cx                              :    26.53151:     -4.6000:     -5.0071:      0.4071: 17/166: 583-57-3
-:[Si](Cl)(Cl)(Cl)Clx                               :    30.21622:     -4.8200:     -4.6575:     -0.1625:  0/115: 10026-04-7
-:[Si]([Si](Cl)(Cl)Cl)(Cl)(Cl)Clx                   :    37.86964:     -4.0500:     -3.9312:     -0.1188: 47/178: 13465-77-5
-:Br[Sn](Br)(Br)Brx                                 :    32.91380:     -4.5200:     -4.4015:     -0.1185:  8/121: 7789-67-5
-:CCC(C)CCx                                         :    21.40487:     -5.3500:     -5.4936:      0.1436:  0/112: 96-14-0
-:C1CCNC1x                                          :    48.54133:     -2.2700:     -2.9185:      0.6485:  1/ 97: 123-75-1
-:CC(=O)Cy                                          :     8.98614:     -6.7700:     -6.6721:     -0.0979:  0/ 85: 67-64-1
-:CC(C)Oy                                           :    10.95544:     -6.6990:     -6.4852:     -0.2138:  1/ 82: 67-63-0
-:C(Cl)(Cl)(Cl)Cly                                  :    29.47474:     -4.8570:     -4.7278:     -0.1292:  3/109: 56-23-5
-:C1=CC=C(C(=C1)Cl)Cly                              :    55.19411:     -2.3160:     -2.2871:     -0.0289:  6/163: 95-50-1
-:CC1=CC=CC=C1[CH2]y                                :    50.32038:     -2.6500:     -2.7496:      0.0996:  2/175: 95-47-6
-:C1CCC2=CC=CC=C2C1y                                :    49.06643:     -2.6970:     -2.8686:      0.1716:  0/187: 119-64-2
-:CCOy                                              :     1.95290:     -7.2720:     -7.3395:      0.0675:  1/ 61: 64-17-5
-:CCCCCCOy                                          :    24.42079:     -5.2740:     -5.2074:     -0.0666:  0/121: 111-27-3
-:CCCCCCCOy                                         :    26.68394:     -5.0040:     -4.9927:     -0.0113:  0/136: 111-70-6
-:CCCCCCCCCOy                                       :    31.21024:     -4.3590:     -4.5631:      0.2041:  0/166: 143-08-8
#:CCCCCx                                            :    18.07932:     -6.1000:     -5.8092:     -0.2908:  0/ 91: 109-66-0
#:CCCCCCCCx                                         :    27.22915:     -5.2000:     -4.9409:     -0.2591:  0/136: 111-65-9
#:C1CCC2CCCCC2C1x                                   :    47.26482:     -3.5000:     -3.0396:     -0.4604:  0/178: 493-02-7
#:C1CCC(CC1)Clx                                     :    38.37157:     -4.1000:     -3.8835:     -0.2165:  0/133: 542-18-7
#:C1CCC(C(C1)Br)Brx                                 :    48.62751:     -2.6000:     -2.9103:      0.3103: 10/154: 5401-62-7
#:C(Cl)(Cl)(Cl)Clx                                  :    30.49091:     -4.4000:     -4.6314:      0.2314:  1/109: 56-23-5
#:C(Br)Brx                                          :    39.52350:     -4.5000:     -3.7742:     -0.7258:  0/ 67: 74-95-3
#:CCBrx                                             :    30.34185:     -5.2000:     -4.6455:     -0.5545:  0/ 61: 74-96-4
#:CCCIx                                             :    30.63149:     -4.6000:     -4.6180:      0.0180:  3/ 76: 107-08-4
#:CC(CBr)Brx                                        :    22.05735:     -4.3000:     -5.4317:      1.1317:  4/ 97: 78-75-1
#:C(CI)CIx                                          :    46.61580:     -3.4000:     -3.1012:     -0.2988:  6/ 97: 627-31-6
#:C(C(CBr)Br)Brx                                    :    35.58006:     -2.9000:     -4.1484:      1.2484:  2/118: 96-11-7
#:C(C(CCl)Cl)Clx                                    :    37.06477:     -4.0000:     -4.0076:      0.0076:  0/118: 96-18-4
#:CC1=CC(=C(C=C1)C)Cx                               :    46.13113:     -2.5000:     -3.1472:      0.6472:  0/178: 95-63-6
#:C1=CC(=C(C=C1Cl)Cl)Clx                            :    57.29612:     -2.8000:     -2.0877:     -0.7123:  7/178: 120-82-1
#:CCOx                                              :     0.54320:     -7.1000:     -7.4733:      0.3733:  1/ 61: 64-17-5
#:CCCCOx                                            :    16.12440:     -5.9000:     -5.9947:      0.0947:  0/ 91: 71-36-3
#:CCCCCOx                                           :    19.55495:     -5.3000:     -5.6692:      0.3692:  0/106: 71-41-0
#:C1CCSC1x                                          :    29.58449:     -5.4000:     -4.7174:     -0.6826:  7/ 97: 110-01-0
#:C(=C(Cl)Cl)Clx                                    :    35.49409:     -3.8000:     -4.1566:      0.3566:  0/106: 79-01-6
#:C1=CC=C(C(=C1)Br)Brx                              :    55.73278:     -2.6000:     -2.2360:     -0.3640: 10/163: 583-53-9
#:C1=CC=C(C=C1)CClx                                 :    45.61594:     -3.4000:     -3.1961:     -0.2039:  1/157: 100-44-7
#:CCCCCCOx                                          :    23.01109:     -5.1000:     -5.3412:      0.2412:  0/121: 111-27-3
#:CCCCCCCBrx                                        :    43.64526:     -3.3000:     -3.3831:      0.0831:  0/136: 629-04-9
#:CCCCCCCCCOx                                       :    29.80054:     -4.2900:     -4.6969:      0.4069:  0/166: 143-08-8
#:CCCCCCCCCCOx                                      :    32.06369:     -4.1500:     -4.4821:      0.3321:  0/181: 112-30-1
#:CC(C)Ox                                           :    12.37393:     -6.6500:     -6.3506:     -0.2994:  0/ 82: 67-63-0
#:CCC(CC)Ox                                         :    12.83576:     -5.3600:     -6.3068:      0.9468:  0/112: 584-02-1
#:C(CCO)CCOx                                        :    16.24469:     -6.1900:     -5.9833:     -0.2067:  0/127: 111-29-5
#:CC1=CC(=NC(=C1)C)Cx                               :    49.50116:     -2.8000:     -2.8274:      0.0274:  7/178: 108-75-8
#:CCC(=O)Ox                                         :    13.51635:     -5.7900:     -6.2422:      0.4522:  0/100: 79-09-4
#:CCCCCC(=O)Ox                                      :    25.81757:     -4.5000:     -5.0749:      0.5749:  0/145: 142-62-1
#:C1COCCO1x                                         :    18.51138:     -5.3100:     -5.7682:      0.4582:  6/112: 123-91-1
#:C#CCBrx                                           :    25.02026:     -4.6400:     -5.1505:      0.5105:  2/ 79: 106-96-7
#:CC1=C(C2=CC=CC=C2C=C1)Brx                         :    60.10375:     -2.1300:     -1.8212:     -0.3088: 11/229: 2586-62-1
#:CCCCCCCy                                          :    23.22591:     -5.0830:     -5.3208:      0.2378:  0/121: 142-82-5
#:CC1=CC(=CC(=C1)C)Cy                               :    42.31924:     -3.6130:     -3.5089:     -0.1041:  0/178: 108-67-8
#:C(Cl)Cly                                          :    28.69712:     -5.2150:     -4.8016:     -0.4134:  5/ 67: 75-09-2
#:CCCCCOy                                           :    20.96466:     -6.4350:     -5.5354:     -0.8996:  0/106: 71-41-0
