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=5
The number of active SMILES attributes (ASA) =44

Index of ideality of correlation (IIC) has been involved
for the Monte Carlo optimization, IIC-weight = 0.3000)
IIC style is 0

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

CORRELATION BALANCE is used

Sk are used
SSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =100

Defect of Split = 64.10

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.87056 c1=   0.04721
InvTraining set: c0=   1.87300 c1=   0.05549
Calibration set: c0=   1.82284 c1=   0.03605

Slope and intesept calculated with training set give the model:

Endpoint =   1.8705605 ( 0.0041137) +    0.0472111 ( 0.0006416) * DCW(5,15)
%%%

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 
                                 :     102:     100:     100
                                 :  0.4407:  0.5162:  0.7394
                                1:  0.0270:  0.0025:  0.0104
                                2:  0.0024:  0.0032:  0.0062
                                3:  0.0011:  0.0218:  0.0000
                                4:  0.0104:  0.0016:  0.0044
                                5:  0.0008:  0.0069:  0.0044
                                6:  0.0079:  0.0106:  0.0182
                                7:  0.0000:  0.0020:  0.0007
                                8:  0.0004:  0.0198:  0.0074
                                9:  0.0552:  0.0019:  0.0917
                               10:  0.0014:  0.0075:  0.0008
Rr2, i.e. average randomized R   :  0.0107:  0.0078:  0.0144
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4353:  0.5123:  0.7322:

 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=  0.7 Max=  2.7 Middle=  1.7

n           =     100
r2          =    0.7394
r02         =    0.7388
rr02        =    0.6694
(r2-r02)/r2 =    0.0008 should be < 0.1 [1]
(r2-rr02)/r2=    0.0948 should be < 0.1 [1]
k           =    0.9957 should be 0.85 <  k < 1.15 [1]
kk          =    0.9938 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7212 should be > 0.5 [2]

n           =     100
r2          =    0.7394
r02         =    0.6694
rr02        =    0.7388
(r2-r02)/r2 =    0.0948 should be < 0.1 [1]
(r2-rr02)/r2=    0.0008 should be < 0.1 [1]
k           =    0.9938 should be 0.85 <  k < 1.15 [1]
kk          =    0.9957 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5437 should be > 0.5 [2]

Average Rm2 = 0.6325 should be larger 0.5 [3]
Delta Rm2 = 0.1775 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.4407: 0.6118: 0.4838: 0.7802: 0.4138: 0.1370:       :       :       :       :   0.368:   0.326:       79
       P: 100: 0.5162: 0.6388: 0.6624: 0.7662: 0.4990: 0.1285:       :       :       :       :   0.365:   0.314:      105
       C: 100: 0.7394: 0.8537: 0.8590: 0.8412: 0.7303: 0.3070: 0.6882: 0.6682: 0.8838: 0.6325:   0.172:   0.137:      278

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 ] =       2.4470
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      4.2732:      1.6020:      2.0723:     -0.4703:      1.1648:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      2.5013:      1.5560:      1.9886:     -0.4326:      0.0676:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -9.5027:      1.2300:      1.4219:     -0.1919:      0.0570:     YES     : 14
+:C(=C\c1c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                            :     -3.7066:      1.7850:      1.6956:      0.0894:      6.0850:     NO      : 23
+:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                                           :     -0.8834:      1.6990:      1.8289:     -0.1299:      0.0575:     YES     : 24
+:c1(c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                             :     -2.8019:      1.6330:      1.7383:     -0.1053:      0.0790:     YES     : 25
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -1.2757:      1.3220:      1.8103:     -0.4883:      1.0426:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -5.3257:      1.3010:      1.6191:     -0.3181:      0.0661:     YES     : 29
+:O(CN(CN(CN(CN(CON(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :    -11.7378:      1.0000:      1.3164:     -0.3164:      1.0590:     YES     : 32
+:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -5.4601:      1.5440:      1.6128:     -0.0688:      0.0596:     YES     : 54
+:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -5.3224:      1.5440:      1.6193:     -0.0753:      0.0486:     YES     : 55
+:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -4.5488:      1.5310:      1.6558:     -0.1248:      0.0270:     YES     : 57
+:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :      0.3166:      1.3980:      1.8855:     -0.4875:      0.0737:     YES     : 65
+:N(=O)(=O)C(N(=O)=O)(CN(CCC(CN(N(=O)=O)CC(CCN(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                 :    -24.2377:      1.3620:      0.7263:      0.6357:      0.1171:     YES     : 66
+:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.3370:      1.3220:      1.6186:     -0.2966:      0.0521:     YES     : 69
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -5.4490:      1.2300:      1.6133:     -0.3833:      0.0427:     YES     : 78
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -7.9753:      1.2040:      1.4940:     -0.2900:      0.0622:     YES     : 82
+:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -10.5372:      1.1460:      1.3731:     -0.2271:      0.0533:     YES     : 87
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -8.7704:      1.1140:      1.4565:     -0.3425:      0.0292:     YES     : 90
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -10.7803:      1.1140:      1.3616:     -0.2476:      0.0819:     YES     : 92
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :     -9.2668:      1.0410:      1.4331:     -0.3921:      4.0720:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -9.2560:      1.0410:      1.4336:     -0.3926:      3.0308:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -6.3747:      1.0410:      1.5696:     -0.5286:      0.0493:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :     -9.9987:      0.9540:      1.3985:     -0.4445:      0.0334:     YES     : 104
+:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                            :    -14.9966:      0.9540:      1.1626:     -0.2086:      0.0664:     YES     : 106
+:N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -19.3853:      0.6990:      0.9554:     -0.2564:      0.0541:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -0.4500:      2.4770:      1.8493:      0.6277:      0.0509:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      6.2041:      2.4460:      2.1635:      0.2825:      0.0528:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :      2.9252:      2.3300:      2.0087:      0.3213:      0.0675:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -1.4550:      2.1400:      1.8019:      0.3381:      0.0576:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :      0.4656:      2.0970:      1.8925:      0.2045:      0.0322:     YES     : 120
+:O(CCOC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                           :     -1.0802:      2.0790:      1.8196:      0.2594:      0.0728:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -1.7281:      2.0410:      1.7890:      0.2520:      0.0219:     YES     : 124
+:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :      5.0800:      2.0410:      2.1104:     -0.0694:      0.0382:     YES     : 125
+:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -3.4267:      1.8630:      1.7088:      0.1542:      0.0607:     YES     : 130
+:C(=O)(CCC(N(=O)=O)(N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                        :    -12.4375:      1.8330:      1.2834:      0.5496:      0.0871:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :    -10.8702:      1.7780:      1.3574:      0.4206:      5.0344:     NO      : 136
+:C(C(N(=O)=O)(N(=O)=O)N(=O)=O)OC(=O)CCC(CC(CC(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                :    -15.9523:      1.5050:      1.1174:      0.3876:      0.1211:     YES     : 144
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -5.6744:      1.2550:      1.6027:     -0.3477:      0.0306:     YES     : 162
+:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -13.3141:      1.1140:      1.2420:     -0.1280:      0.0595:     YES     : 170
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)CC(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -15.8645:      0.9030:      1.1216:     -0.2186:      0.0528:     YES     : 173
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -18.0185:      0.8450:      1.0199:     -0.1749:      3.0363:     NO      : 174
+:O(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                            :    -32.7174:      0.8450:      0.3259:      0.5191:      0.1036:     YES     : 176
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -2.9571:      2.1990:      1.7310:      0.4680:      0.0439:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -3.9486:      2.1900:      1.6841:      0.5059:      0.0499:     YES     : 188
+:c1(c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :      1.3516:      2.1730:      1.9344:      0.2386:      0.1029:     YES     : 191
+:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -0.9166:      2.0720:      1.8273:      0.2447:      0.0752:     YES     : 195
+:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -0.6849:      1.5680:      1.8382:     -0.2702:      0.0641:     YES     : 214
+:o1c(nnc1c1c(cc(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]                                                                      :      0.4410:      1.1140:      1.8914:     -0.7774:      2.1235:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      2.2987:      2.5050:      1.9791:      0.5259:      0.0494:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      3.8100:      2.4970:      2.0504:      0.4466:      0.0619:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :     -1.0456:      2.4710:      1.8212:      0.6498:      0.0359:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      3.2756:      2.4000:      2.0252:      0.3748:      1.0487:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      3.6205:      2.3780:      2.0415:      0.3365:      0.0536:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      2.5992:      2.2830:      1.9933:      0.2897:      0.0418:     YES     : 231
+:n1c(cccc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     13.8336:      2.2830:      2.5237:     -0.2407:      0.0946:     YES     : 232
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      1.9303:      2.2790:      1.9617:      0.3173:      0.0477:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      0.8663:      2.2410:      1.9115:      0.3295:      0.0386:     YES     : 236
+:c1(cc(c(c(c1c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                           :     -2.1778:      2.1210:      1.7677:      0.3533:      0.0726:     YES     : 243
+:n1c(c(cc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                           :      2.4573:      1.9640:      1.9866:     -0.0226:      0.1021:     YES     : 254
+:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      9.5151:      1.8860:      2.3198:     -0.4338:      1.0487:     YES     : 263
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CCO                                                                                                                                                                           :      4.5694:      1.8330:      2.0863:     -0.2533:      0.0486:     YES     : 265
+:c1(c2c(c(c(cc2N(=O)=O)N(=O)=O)C)N(=O)=O)c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :     -0.0725:      1.7240:      1.8671:     -0.1431:      0.0841:     YES     : 275
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      3.8277:      1.6430:      2.0513:     -0.4083:      2.0417:     YES     : 280
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -1.0598:      1.5050:      1.8205:     -0.3155:      0.0402:     YES     : 297
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -5.5769:      1.3010:      1.6073:     -0.3063:      1.0283:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -5.3153:      1.1760:      1.6196:     -0.4436:      0.0581:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -0.7685:      1.5310:      1.8343:     -0.3033:      0.0164:     YES     : 312
+:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      1.1076:      1.7400:      1.9229:     -0.1829:      0.0402:     YES     : 314
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -2.9110:      2.4640:      1.7331:      0.7309:      0.0379:     YES     : 318
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      1.2248:      2.5050:      1.9284:      0.5766:      1.0260:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      6.3765:      2.5050:      2.1716:      0.3334:      0.0606:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      3.0066:      2.5050:      2.0125:      0.4925:      0.0450:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :     -0.1520:      2.5050:      1.8634:      0.6416:      4.0263:     NO      : 336
+:C1=C(C=C(C(=C1[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C3=C(C=C(C(=C3[N+](=O)[O-])C4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]~:     -7.5118:      1.6020:      1.5159:      0.0861:     10.1520:     NO      : 346
+:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -8.2205:      1.3010:      1.4825:     -0.1815:      0.0422:     YES     : 350
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      5.9962:      1.7480:      2.1536:     -0.4056:      6.0769:     NO      : 351
+:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C(=N2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                :     -5.4842:      1.7990:      1.6116:      0.1874:      4.1335:     NO      : 353
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      0.1177:      1.5680:      1.8761:     -0.3081:      0.0575:     YES     : 358
+:[O-][N+](=O)C1=C[N](=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -0.1771:      1.6630:      1.8622:     -0.1992:      1.0639:     YES     : 359
+:C[N]1=C(C(=C(N1)[N+](=O)[O-])Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :      2.8163:      2.4380:      2.0035:      0.4345:      1.0726:     YES     : 365
+:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N[N](=C1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                       :     -2.8378:      2.1730:      1.7366:      0.4364:      1.1192:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -1.5508:      1.4310:      1.7973:     -0.3663:      2.0355:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -0.6814:      1.1140:      1.8384:     -0.7244:      5.0577:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.1365:      2.4970:      1.8641:      0.6329:      1.0652:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :     -7.4995:      2.1400:      1.5165:      0.6235:      9.1469:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :     -1.6962:      1.3980:      1.7905:     -0.3925:      0.0505:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -0.9410:      1.7160:      1.8261:     -0.1101:      0.0844:     YES     : 388
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3c(cc(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -5.3553:      1.6020:      1.6177:     -0.0157:      1.1051:     YES     : 393
+:[O-][N+](=O)c1cc(c(Nc2cn(nn2)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     -1.9352:      1.5440:      1.7792:     -0.2352:      0.1288:     YES     : 395
+:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :    -11.3300:      1.2300:      1.3357:     -0.1057:      0.0283:     YES     : 405
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :     -0.6686:      1.5560:      1.8390:     -0.2830:      0.0692:     YES     : 413
+:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC(=N[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                     :     -2.3725:      1.6720:      1.7586:     -0.0866:      0.0675:     YES     : 421
+:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      4.8439:      2.2600:      2.0992:      0.1608:      3.0474:     NO      : 425
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      2.2604:      2.2300:      1.9773:      0.2527:      0.0511:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -1.6333:      2.1300:      1.7934:      0.3366:      3.0294:     NO      : 430
+:C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                         :      1.5199:      1.5680:      1.9423:     -0.3743:      6.0673:     NO      : 431
+:[O-][N+](=O)c1cc(c(c2ccnnc2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                         :     -1.6472:      1.5680:      1.7928:     -0.2248:      0.1168:     YES     : 432
+:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -6.3585:      1.4770:      1.5704:     -0.0934:      3.0349:     NO      : 437
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -2.7153:      1.4620:      1.7424:     -0.2804:      1.0466:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      1.7970:      2.1990:      1.9554:      0.2436:      3.0290:     NO      : 441
+:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -3.8735:      2.0410:      1.6877:      0.3533:      4.0322:     NO      : 442
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :     -0.1137:      1.6020:      1.8652:     -0.2632:      0.0934:     YES     : 4
-:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                             :     -0.8105:      1.5800:      1.8323:     -0.2523:      1.1607:     YES     : 7
-:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      3.7988:      1.5440:      2.0499:     -0.5059:      0.1014:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :     -0.3672:      1.3980:      1.8532:     -0.4552:      0.0297:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :      0.3246:      1.2790:      1.8859:     -0.6069:      2.0395:     YES     : 13
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :    -10.8060:      1.2300:      1.3604:     -0.1304:      2.0496:     YES     : 15
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -5.3195:      1.3010:      1.6194:     -0.3184:      2.0254:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -1.7795:      1.1140:      1.7865:     -0.6725:      4.0379:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -7.5717:      1.0790:      1.5131:     -0.4341:      1.0486:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :    -10.0498:      0.8450:      1.3961:     -0.5511:      1.0447:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -9.7379:      0.7780:      1.4108:     -0.6328:      0.0258:     YES     : 34
-:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :      6.9808:      2.2200:      2.2001:      0.0199:      0.0530:     YES     : 36
-:O(CC(N(=O)=O)(COC(=O)N(CCC(C)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)N(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                :      3.4334:      2.1400:      2.0327:      0.1073:      0.1013:     YES     : 37
-:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -5.1686:      2.0000:      1.6265:      0.3735:      0.0514:     YES     : 39
-:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :      1.7638:      1.8980:      1.9538:     -0.0558:      0.0299:     YES     : 43
-:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :     -3.5640:      1.5910:      1.7023:     -0.1113:      0.0420:     YES     : 51
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -2.1370:      1.4620:      1.7697:     -0.3077:      0.0585:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -2.2227:      1.4150:      1.7656:     -0.3506:      0.0431:     YES     : 63
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -8.3376:      1.2790:      1.4769:     -0.1979:      4.0684:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -5.9670:      1.2790:      1.5889:     -0.3099:      0.0417:     YES     : 74
-:c1(c(c(c(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.5827:      1.2550:      1.6070:     -0.3520:      0.0496:     YES     : 76
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -8.8560:      1.1760:      1.4525:     -0.2765:      0.0547:     YES     : 86
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :      0.0010:      1.0410:      1.8706:     -0.8296:      0.0611:     YES     : 100
-:N1(C(CCC1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :    -19.0254:      0.7780:      0.9724:     -0.1944:      0.0549:     YES     : 108
-:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :    -16.9072:      0.7780:      1.0724:     -0.2944:      0.0580:     YES     : 109
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                      :    -20.8786:      0.6990:      0.8849:     -0.1859:      0.0652:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      0.9802:      2.3800:      1.9168:      0.4632:      3.0720:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :      3.8838:      2.3560:      2.0539:      0.3021:      0.0552:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -5.2091:      2.1790:      1.6246:      0.5544:      0.0539:     YES     : 118
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCNC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :     -6.1987:      2.0530:      1.5779:      0.4751:      0.0689:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :      1.9040:      2.0490:      1.9604:      0.0886:      0.0346:     YES     : 123
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :      1.2846:      1.4910:      1.9312:     -0.4402:      0.0599:     YES     : 146
-:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :    -10.0525:      1.3620:      1.3960:     -0.0340:      0.0638:     YES     : 156
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.5286:      1.3220:      1.7040:     -0.3820:      0.0672:     YES     : 157
-:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -21.2172:      1.2300:      0.8689:      0.3611:      6.0353:     NO      : 165
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :     -8.3976:      1.1140:      1.4741:     -0.3601:      0.0616:     YES     : 171
-:O=C(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -20.2792:      0.7780:      0.9132:     -0.1352:      0.0847:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.5208:      2.4970:      1.9424:      0.5546:      0.0709:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      4.1292:      2.4640:      2.0655:      0.3985:      0.0274:     YES     : 180
-:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      9.2686:      2.3800:      2.3081:      0.0719:      0.1039:     YES     : 182
-:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      7.9939:      2.3620:      2.2480:      0.1140:      0.0713:     YES     : 183
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -2.2366:      2.2740:      1.7650:      0.5090:      9.0603:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -2.9230:      2.1900:      1.7326:      0.4574:      0.0436:     YES     : 189
-:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      4.4100:      2.0790:      2.0788:      0.0002:      2.0669:     YES     : 194
-:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      1.8816:      1.7480:      1.9594:     -0.2114:      9.0709:     NO      : 209
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      5.0865:      1.6990:      2.1107:     -0.4117:     18.0672:     NO      : 211
-:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -5.5302:      1.5440:      1.6095:     -0.0655:      0.0561:     YES     : 215
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.5494:      1.4910:      1.8446:     -0.3536:      9.0746:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.1716:      1.4620:      1.7208:     -0.2588:      2.0280:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :     -0.6952:      1.4310:      1.8377:     -0.4067:      2.0347:     YES     : 218
-:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :     -6.6832:      1.4310:      1.5550:     -0.1240:      2.1665:     YES     : 219
-:o1c(nnc1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :      1.4792:      1.3010:      1.9404:     -0.6394:      2.0891:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -3.3853:      1.1140:      1.7107:     -0.5967:      5.0570:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      1.3025:      2.6900:      1.9321:      0.7579:      0.0545:     YES     : 223
-:c1(nc(nc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      8.3208:      2.3030:      2.2634:      0.0396:      0.1476:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -2.1822:      2.2810:      1.7675:      0.5135:      0.0433:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :      0.2952:      2.2480:      1.8845:      0.3635:      0.0437:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      0.8663:      2.2410:      1.9115:      0.3295:      0.0386:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      3.6281:      2.2040:      2.0418:      0.1622:      0.0418:     YES     : 238
-:Nc1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                                                              :      1.2282:      2.1400:      1.9285:      0.2115:      0.0460:     YES     : 241
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -1.7210:      2.0370:      1.7893:      0.2477:      0.0424:     YES     : 248
-:c1(c(c(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -6.0186:      1.9490:      1.5864:      0.3626:      0.1249:     YES     : 257
-:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -4.4533:      1.5560:      1.6603:     -0.1043:      0.0462:     YES     : 294
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -3.3947:      1.4310:      1.7103:     -0.2793:      0.0438:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -8.1820:      1.4310:      1.4843:     -0.0533:      1.0405:     YES     : 299
-:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -5.1391:      1.3980:      1.6279:     -0.2299:      0.0372:     YES     : 300
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -5.1391:      1.2790:      1.6279:     -0.3489:      0.0372:     YES     : 303
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :    -10.7044:      1.2550:      1.3652:     -0.1102:      0.0422:     YES     : 304
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :    -13.0211:      1.0790:      1.2558:     -0.1768:      0.0583:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :    -11.9233:      1.0410:      1.3076:     -0.2666:      0.0387:     YES     : 308
-:C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                   :     -5.7399:      1.5050:      1.5996:     -0.0946:      0.0467:     YES     : 311
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -1.8561:      2.1000:      1.7829:      0.3171:      0.0171:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      1.8205:      2.2830:      1.9565:      0.3265:      0.0526:     YES     : 317
-:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -7.9577:      1.2300:      1.4949:     -0.2649:      2.0483:     YES     : 326
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      2.0503:      2.5050:      1.9674:      0.5376:      1.0400:     YES     : 330
-:[O-][N+](=O)c1cc(c(NC2=NC(N=N2)C3N=NC(=N3)Nc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     10.2885:      2.5050:      2.3563:      0.1487:     10.1401:     NO      : 341
-:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -5.4356:      1.6990:      1.6139:      0.0851:     15.0670:     NO      : 343
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :     -1.5653:      2.2810:      1.7967:      0.4843:      0.0468:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      0.7854:      1.5050:      1.9076:     -0.4026:      0.0536:     YES     : 348
-:[O-][N+](=O)c1cc(c(Nc2cccc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :      9.3162:      2.2830:      2.3104:     -0.0274:      0.1211:     YES     : 355
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -6.1732:      1.8330:      1.5791:      0.2539:      0.0420:     YES     : 356
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      2.8659:      2.4940:      2.0059:      0.4881:      1.0596:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      2.6252:      2.4970:      1.9945:      0.5025:      2.0492:     YES     : 362
-:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      6.2491:      2.0790:      2.1656:     -0.0866:      3.0626:     NO      : 371
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :      0.2894:      1.3010:      1.8842:     -0.5832:      5.1201:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      8.0537:      2.4640:      2.2508:      0.2132:      0.0450:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -6.6404:      2.1900:      1.5571:      0.6329:      1.0402:     YES     : 376
-:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :      3.3259:      2.1850:      2.0276:      0.1574:      0.0904:     YES     : 377
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      3.8399:      2.3620:      2.0518:      0.3102:      0.0692:     YES     : 381
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      2.1972:      2.3800:      1.9743:      0.4057:      0.1246:     YES     : 383
-:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      4.5189:      2.3010:      2.0839:      0.2171:      0.0623:     YES     : 390
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -5.3553:      1.5440:      1.6177:     -0.0737:      1.1051:     YES     : 394
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nc3C(=O)c4nn(nc4C(=O)c3n2)c5c(cc(cc5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                     :     -4.9625:      1.9780:      1.6363:      0.3417:     14.1390:     NO      : 396
-:CNNN(c1ccc2NNN(c2c1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c4c(cc(c(N)c4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -4.3978:      1.6020:      1.6629:     -0.0609:      6.1537:     NO      : 398
-:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NC(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=C1Nc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      1.8833:      2.3030:      1.9595:      0.3435:      6.1652:     NO      : 402
-:CC[C](N(C(=O)N)[C](CC)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -20.7923:      1.2790:      0.8889:      0.3901:      2.0446:     YES     : 404
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -1.8826:      1.4620:      1.7817:     -0.3197:      3.0241:     NO      : 410
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      0.5657:      2.3400:      1.8973:      0.4427:      0.0477:     YES     : 427
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      1.5892:      1.4770:      1.9456:     -0.4686:      3.0439:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -4.1652:      2.0210:      1.6739:      0.3471:      8.0534:     NO      : 436
#:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      1.6659:      1.7080:      1.9492:     -0.2412:      0.0659:     YES     : 3
#:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -6.2784:      1.5440:      1.5742:     -0.0302:      1.0824:     YES     : 9
#:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :     -2.2613:      1.9400:      1.7638:      0.1762:      2.0785:     YES     : 22
#:O1C(C2C(C(C1OC1C(OC(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-]                                                                                                   :     -7.5405:      1.5910:      1.5146:      0.0764:      4.0806:     NO      : 26
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :      3.7336:      1.9540:      2.0468:     -0.0928:      0.0598:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :      3.1192:      1.9030:      2.0178:     -0.1148:      0.0577:     YES     : 42
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -6.8212:      1.7850:      1.5485:      0.2365:      0.0513:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :     -4.6415:      1.7240:      1.6514:      0.0726:      0.0607:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :      0.7988:      1.6720:      1.9083:     -0.2363:      0.0601:     YES     : 48
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :     -1.6257:      1.6430:      1.7938:     -0.1508:      0.0865:     YES     : 49
#:N(CC(N(=O)=O)(CN(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                            :     -1.6257:      1.5680:      1.7938:     -0.2258:      0.0865:     YES     : 52
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -5.6028:      1.5440:      1.6060:     -0.0620:      0.0391:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -3.9784:      1.5050:      1.6827:     -0.1777:      0.0394:     YES     : 58
#:N(N(=O)=O)(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -13.1287:      1.4620:      1.2507:      0.2113:      0.0895:     YES     : 60
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CN(N(=O)=O)CC(C)(N(=O)=O)N(=O)=O                                                                                                                                                :     -6.8984:      1.3980:      1.5449:     -0.1469:      0.0581:     YES     : 64
#:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.1331:      1.3010:      1.4866:     -0.1856:      0.0559:     YES     : 70
#:N(N(=O)=O)(CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                             :    -16.4307:      1.2790:      1.0948:      0.1842:      0.0989:     YES     : 72
#:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :     -8.2794:      1.2300:      1.4797:     -0.2497:      0.0326:     YES     : 77
#:O(C#COC(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                              :    -15.9283:      1.2040:      1.1186:      0.0854:      3.0707:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -14.0992:      1.1760:      1.2049:     -0.0289:      9.0297:     NO      : 83
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -17.9416:      1.1460:      1.0235:      0.1225:      0.0576:     YES     : 88
#:C12N(C3C(N1[N+](=O)[O-])N(C1C(N3[N+](=O)[O-])N(C2N1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                             :    -16.2631:      1.1140:      1.1028:      0.0112:      4.0971:     NO      : 89
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -20.3034:      1.1140:      0.9120:      0.2020:      0.0910:     YES     : 91
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -19.1773:      1.0790:      0.9652:      0.1138:      0.1010:     YES     : 95
#:C(COC(=O)N(CN(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                 :    -24.8700:      1.0410:      0.6964:      0.3446:      0.0747:     YES     : 98
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                :    -19.1740:      1.0000:      0.9653:      0.0347:      0.0906:     YES     : 102
#:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -19.7325:      0.9540:      0.9390:      0.0150:      1.0606:     YES     : 105
#:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)C(=O)C(=O)N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                           :    -14.6923:      0.9540:      1.1769:     -0.2229:      0.0781:     YES     : 107
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      4.9884:      2.0210:      2.1061:     -0.0851:      0.0394:     YES     : 126
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -0.0854:      1.9030:      1.8665:      0.0365:      0.0412:     YES     : 129
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -5.0339:      1.8570:      1.6329:      0.2241:      0.0540:     YES     : 131
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CC(N(=O)=O)(C)N(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                     :      0.8368:      1.8570:      1.9101:     -0.0531:      0.0770:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -2.9271:      1.8450:      1.7324:      0.1126:      0.0509:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -0.2170:      1.7480:      1.8603:     -0.1123:      0.0494:     YES     : 137
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :     -6.4530:      1.6990:      1.5659:      0.1331:      0.0906:     YES     : 138
#:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :    -12.7067:      1.6530:      1.2707:      0.3823:      0.0524:     YES     : 140
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -1.3024:      1.6020:      1.8091:     -0.2071:      0.0356:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -7.3292:      1.5310:      1.5245:      0.0065:      0.0579:     YES     : 142
#:O(C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :     -7.5285:      1.4770:      1.5151:     -0.0381:      0.0603:     YES     : 148
#:N(C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :    -13.1212:      1.3800:      1.2511:      0.1289:      0.0611:     YES     : 153
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -8.3270:      1.3800:      1.4774:     -0.0974:      0.0657:     YES     : 154
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -11.1690:      1.2550:      1.3433:     -0.0883:      0.0570:     YES     : 161
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -14.5429:      1.2300:      1.1840:      0.0460:      0.0534:     YES     : 164
#:C(=C\C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -19.6259:      1.1460:      0.9440:      0.2020:      6.0480:     NO      : 169
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      2.8561:      2.1850:      2.0054:      0.1796:      0.0678:     YES     : 190
#:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -2.5867:      2.0490:      1.7484:      0.3006:      0.0649:     YES     : 196
#:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -2.9719:      1.9820:      1.7303:      0.2517:      1.0758:     YES     : 199
#:c1(=O)c2c(c(=O)c3c1nn(n3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn(n2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                   :     -2.1525:      1.9780:      1.7689:      0.2091:      1.1686:     YES     : 201
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -4.6214:      1.8330:      1.6524:      0.1806:      0.0342:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -0.5080:      1.7780:      1.8466:     -0.0686:      2.0664:     YES     : 207
#:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -3.5469:      1.7480:      1.7031:      0.0449:      4.0471:     NO      : 208
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.9238:      1.7400:      1.6853:      0.0547:      0.0349:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -0.8696:      1.6630:      1.8295:     -0.1665:      0.0614:     YES     : 213
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      7.7118:      2.1550:      2.2346:     -0.0796:      0.0765:     YES     : 239
#:Oc1c(c(c(c(c1N(=O)=O)N)N(=O)=O)N)N(=O)=O                                                                                                                                                                           :      2.4734:      2.0790:      1.9873:      0.0917:      1.0513:     YES     : 245
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      8.3481:      2.0410:      2.2647:     -0.2237:      0.0425:     YES     : 247
#:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -1.0794:      2.0290:      1.8196:      0.2094:      0.0348:     YES     : 249
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      1.6952:      1.9540:      1.9506:      0.0034:      0.0475:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :      0.6889:      1.9290:      1.9031:      0.0259:      0.0784:     YES     : 259
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :     -0.2182:      1.8750:      1.8603:      0.0147:      5.0460:     NO      : 264
#:c1(cc(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :      1.0270:      1.7710:      1.9190:     -0.1480:      0.0873:     YES     : 269
#:c1nc(c(c(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -0.2123:      1.7630:      1.8605:     -0.0975:      0.0976:     YES     : 270
#:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      2.1246:      1.7630:      1.9709:     -0.2079:      0.0970:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :      0.4262:      1.7480:      1.8907:     -0.1427:      0.0322:     YES     : 273
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      2.7965:      1.6810:      2.0026:     -0.3216:      0.0840:     YES     : 278
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -4.6990:      1.6720:      1.6487:      0.0233:      0.0436:     YES     : 279
#:c1(cc(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -6.0186:      1.6020:      1.5864:      0.0156:      0.1249:     YES     : 287
#:c1c(c(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :      1.4788:      1.6020:      1.9404:     -0.3384:      0.0885:     YES     : 288
#:C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                :      1.3509:      1.5910:      1.9343:     -0.3433:      0.0624:     YES     : 290
#:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -2.6551:      1.5910:      1.7452:     -0.1542:      6.0652:     NO      : 291
#:c1(c(c(c(c(c1c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                               :    -13.3083:      1.3010:      1.2423:      0.0587:      0.0826:     YES     : 301
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -21.2074:      1.1140:      0.8693:      0.2447:      0.0154:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -8.5139:      1.4470:      1.4686:     -0.0216:      0.0426:     YES     : 310
#:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -4.8351:      1.7320:      1.6423:      0.0897:      7.0830:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.2576:      1.8060:      1.8112:     -0.0052:      1.0288:     YES     : 320
#:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      1.4602:      1.6720:      1.9395:     -0.2675:      0.0340:     YES     : 321
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      2.3285:      1.8860:      1.9805:     -0.0945:      3.0258:     NO      : 331
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      3.6041:      1.8330:      2.0407:     -0.2077:      0.0647:     YES     : 338
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      3.6513:      2.0000:      2.0429:     -0.0429:      1.0458:     YES     : 344
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :     -6.0786:      1.6810:      1.5836:      0.0974:      1.0802:     YES     : 345
#:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -4.8351:      1.5910:      1.6423:     -0.0513:      7.0830:     NO      : 349
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.7364:      2.0490:      1.9053:      0.1437:      0.0623:     YES     : 363
#:[O-][N+](=O)c1cc(c(Nc2nonc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :      0.1900:      1.7780:      1.8795:     -0.1015:      3.0595:     NO      : 370
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NON=C2NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -6.1426:      1.8510:      1.5806:      0.2704:      6.1200:     NO      : 373
#:[O-][N+](=O)c1cc(c(Nc2onc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      1.9721:      1.9780:      1.9637:      0.0143:      3.1206:     NO      : 374
#:[O-][N+](=O)CCn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -5.9318:      1.5440:      1.5905:     -0.0465:      1.0468:     YES     : 378
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -1.0464:      1.8330:      1.8212:      0.0118:      0.0673:     YES     : 379
#:[O-][N+](=O)C1=C(N=C[N](=C1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                      :     -1.2546:      1.7630:      1.8113:     -0.0483:      1.1224:     YES     : 400
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.1267:      1.6230:      1.6285:     -0.0055:      0.0331:     YES     : 406
#:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :     -9.4177:      2.0000:      1.4259:      0.5741:      0.0520:     YES     : 411
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -1.0084:      1.8200:      1.8230:     -0.0030:      1.0590:     YES     : 414
#:[O-][N+](=O)C(CN1CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                         :    -15.7788:      1.2550:      1.1256:      0.1294:      0.0574:     YES     : 415
#:[O-][N+](=O)c1cc(c(\N=N/N(c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                         :     -4.2289:      1.9290:      1.6709:      0.2581:      6.1326:     NO      : 418
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -0.9322:      1.8980:      1.8266:      0.0714:      0.0275:     YES     : 419
#:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :     -4.7055:      1.5190:      1.6484:     -0.1294:      0.0386:     YES     : 423
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -5.1965:      1.8690:      1.6252:      0.2438:      1.0408:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      5.0976:      1.9680:      2.1112:     -0.1432:      9.0498:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.1436:      1.9490:      1.8638:      0.0852:      1.0366:     YES     : 429
#:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :      3.7000:      1.7780:      2.0452:     -0.2672:      4.0452:     NO      : 433
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -5.1941:      1.6990:      1.6253:      0.0737:      3.0322:     NO      : 435
