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 = 64.08

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.88288 c1=   0.02470
InvTraining set: c0=   1.85263 c1=   0.03480
Calibration set: c0=   1.81688 c1=   0.02335

Slope and intesept calculated with training set give the model:

Endpoint =   1.8828761 ( 0.0049029) +    0.0246956 ( 0.0003354) * 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
                                 :  0.3189:  0.4036:  0.5033
                                1:  0.0006:  0.0660:  0.0085
                                2:  0.0244:  0.0643:  0.0008
                                3:  0.0010:  0.0158:  0.0015
                                4:  0.0007:  0.0003:  0.0041
                                5:  0.0000:  0.0033:  0.0150
                                6:  0.0000:  0.0267:  0.0053
                                7:  0.0618:  0.0027:  0.0091
                                8:  0.0024:  0.0059:  0.0002
                                9:  0.0203:  0.0005:  0.0006
                               10:  0.0009:  0.0011:  0.0009
Rr2, i.e. average randomized R   :  0.0112:  0.0187:  0.0046
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3133:  0.3942:  0.5009:

 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          =    0.5033
r02         =    0.0718
rr02        =    0.5030
(r2-r02)/r2 =    0.8573 should be < 0.1 [1]
(r2-rr02)/r2=    0.0005 should be < 0.1 [1]
k           =    1.0158 should be 0.85 <  k < 1.15 [1]
kk          =    0.9666 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1727 should be > 0.5 [2]

n           =     100
r2          =    0.5033
r02         =    0.5030
rr02        =    0.0718
(r2-r02)/r2 =    0.0005 should be < 0.1 [1]
(r2-rr02)/r2=    0.8573 should be < 0.1 [1]
k           =    0.9666 should be 0.85 <  k < 1.15 [1]
kk          =    1.0158 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4953 should be > 0.5 [2]

Average Rm2 = 0.3340 should be larger 0.5 [3]
Delta Rm2 = 0.3226 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.3189: 0.4836: 0.5221: 0.7559: 0.2936:-0.1795:       :       :       :       :   0.407:   0.357:       47
       P: 100: 0.4036: 0.4667: 0.6271: 0.7455: 0.3853:-0.1558:       :       :       :       :   0.409:   0.366:       66
       C: 100: 0.5033: 0.6679: 0.6958: 0.7570: 0.4831:-0.0541: 0.4904: 0.4709: 0.7800: 0.3340:   0.234:   0.182:       99

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 ] =       2.4108
 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-]                                                                                           :     -4.2828:      1.6020:      1.7771:     -0.1751:      1.1062:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      6.2950:      1.5560:      2.0383:     -0.4823:      0.0467:     YES     : 8
+:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                                           :      1.9772:      1.6990:      1.9317:     -0.2327:      0.0374:     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-]                                                                                                             :      6.0593:      1.6330:      2.0325:     -0.3995:      0.0561:     YES     : 25
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :    -10.1283:      1.3220:      1.6328:     -0.3108:      1.0372:     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-]                                                                                                                 :     -1.8547:      1.3010:      1.8371:     -0.5361:      0.0450:     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                                                                                                                                                    :    -12.7256:      1.0000:      1.5686:     -0.5686:      1.0565:     YES     : 32
+:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -3.7601:      2.0000:      1.7900:      0.2100:      0.0440:     YES     : 39
+: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                                                                                                                            :    -22.3244:      1.6430:      1.3316:      0.3114:      0.0758:     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                                                                                                                            :    -22.3244:      1.5680:      1.3316:      0.2364:      0.0758:     YES     : 52
+:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -8.9974:      1.5440:      1.6607:     -0.1167:      0.0432:     YES     : 55
+:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -3.9383:      1.5310:      1.7856:     -0.2546:      0.0251:     YES     : 57
+:N(N(=O)=O)(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                 :    -18.7173:      1.4620:      1.4206:      0.0414:      0.0702:     YES     : 61
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :    -16.8412:      1.4620:      1.4670:     -0.0050:      0.0439:     YES     : 62
+: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-]                                                                                                                       :     -9.0334:      1.3980:      1.6598:     -0.2618:      0.0645:     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                                                                                 :    -39.7954:      1.3620:      0.9001:      0.4619:      0.1044:     YES     : 66
+:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :    -19.6372:      1.3010:      1.3979:     -0.0969:      0.0482:     YES     : 70
+:C(OC(=O)N(CCN(CCN(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-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                               :    -30.1253:      1.2790:      1.1389:      0.1401:      0.0712:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :    -11.6168:      1.2300:      1.5960:     -0.3660:      0.0371:     YES     : 78
+:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -19.6372:      1.2300:      1.3979:     -0.1679:      0.0482:     YES     : 80
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -19.4522:      1.2040:      1.4025:     -0.1985:      0.0542:     YES     : 82
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -7.4970:      1.1140:      1.6977:     -0.5837:      0.0273:     YES     : 90
+:C1N(CN(CN1C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]          :    -35.1472:      1.1140:      1.0149:      0.0991:      0.0931:     YES     : 93
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :    -12.0668:      1.0410:      1.5849:     -0.5439:      4.0584:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :    -13.6316:      1.0410:      1.5462:     -0.5052:      3.0227:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :    -15.0022:      1.0410:      1.5124:     -0.4714:      0.0437:     YES     : 101
+: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                                                                                                                :    -31.2622:      1.0000:      1.1108:     -0.1108:      0.0786:     YES     : 102
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :    -14.8711:      0.9540:      1.5156:     -0.5616:      0.0290:     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                                                                                                                                            :    -21.1448:      0.9540:      1.3607:     -0.4067:      0.0567:     YES     : 106
+: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                                                                                                                           :    -29.0641:      0.9540:      1.1651:     -0.2111:      0.0677:     YES     : 107
+:N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -25.7791:      0.6990:      1.2462:     -0.5472:      0.0467:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -8.6396:      2.4770:      1.6695:      0.8075:      0.0442:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :     -8.1412:      2.4460:      1.6818:      0.7642:      0.0457:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :     -6.6456:      2.3300:      1.7188:      0.6112:      0.0513:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :    -13.5923:      2.1400:      1.5472:      0.5928:      0.0503:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :    -10.1219:      2.0970:      1.6329:      0.4641:      0.0282:     YES     : 120
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -5.4070:      2.0410:      1.7493:      0.2917:      0.0201:     YES     : 124
+:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :    -12.5521:      2.0040:      1.5729:      0.4311:      0.0363:     YES     : 127
+: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                                                                                                                        :    -23.3693:      1.8330:      1.3058:      0.5272:      0.0746:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :    -12.4020:      1.7780:      1.5766:      0.2014:      5.0262:     NO      : 136
+:c1(cc(cc(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                 :    -13.8954:      1.3800:      1.5397:     -0.1597:      0.0343:     YES     : 155
+:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :    -14.4369:      1.3620:      1.5263:     -0.1643:      0.0553:     YES     : 156
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :    -11.4104:      1.2550:      1.6011:     -0.3461:      0.0271:     YES     : 162
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -21.3888:      0.8450:      1.3547:     -0.5097:      3.0252:     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                                                                                            :    -38.0448:      0.8450:      0.9433:     -0.0983:      0.0900:     YES     : 176
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -5.8068:      2.1990:      1.7395:      0.4595:      0.0279:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -5.9152:      2.1900:      1.7368:      0.4532:      0.0351:     YES     : 188
+:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      3.7869:      2.1850:      1.9764:      0.2086:      0.0504:     YES     : 190
+: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-]                                                                                         :     -1.5155:      2.1730:      1.8454:      0.3276:      0.0625:     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-]                                                                                                                             :     -7.2866:      2.0720:      1.7029:      0.3691:      0.0447:     YES     : 195
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -0.5199:      2.0490:      1.8700:      0.1790:      0.0433:     YES     : 196
+:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      0.2360:      1.7480:      1.8887:     -0.1407:      9.0464:     NO      : 209
+: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-]      :     -7.1190:      1.4310:      1.7071:     -0.2761:      2.1099:     YES     : 219
+: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-]                                                                      :     -0.3169:      1.1140:      1.8750:     -0.7610:      2.0791:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :     -1.2562:      2.5050:      1.8519:      0.6531:      0.0338:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.7399:      2.4970:      1.9505:      0.5465:      0.0396:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      1.6571:      2.4710:      1.9238:      0.5472:      0.0217:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      0.6152:      2.4000:      1.8981:      0.5019:      1.0346:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :     -0.5835:      2.3780:      1.8685:      0.5095:      0.0361:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      0.1204:      2.2830:      1.8858:      0.3972:      0.0294:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      0.6520:      2.2790:      1.8990:      0.3800:      0.0326:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.3231:      2.2410:      1.8749:      0.3661:      0.0228:     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-]                                                                                                           :     -5.7348:      2.1210:      1.7413:      0.3797:      0.0416:     YES     : 243
+:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -1.3469:      2.0290:      1.8496:      0.1794:      0.0194:     YES     : 249
+:N1(C=CC=NC1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     13.8046:      2.0250:      2.2238:     -0.1988:      0.0649:     YES     : 250
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CCO                                                                                                                                                                           :      0.9450:      1.8330:      1.9062:     -0.0732:      0.0336:     YES     : 265
+:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      0.1682:      1.7320:      1.8870:     -0.1550:      0.0359:     YES     : 274
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :     -1.3715:      1.6810:      1.8490:     -0.1680:      0.0556:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :     -0.5331:      1.6430:      1.8697:     -0.2267:      2.0293:     YES     : 280
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -0.0432:      1.5050:      1.8818:     -0.3768:      0.0238:     YES     : 297
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -2.4983:      1.3010:      1.8212:     -0.5202:      1.0158:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -4.8731:      1.1760:      1.7625:     -0.5865:      0.0384:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -3.0173:      1.5310:      1.8084:     -0.2774:      0.0145:     YES     : 312
+:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      6.8632:      1.7400:      2.0524:     -0.3124:      0.0280:     YES     : 314
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :      3.1657:      2.4640:      1.9611:      0.5029:      0.0298:     YES     : 318
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      2.5434:      2.5050:      1.9457:      0.5593:      1.0150:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      8.3712:      2.5050:      2.0896:      0.4154:      0.0379:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      9.0022:      2.5050:      2.1052:      0.3998:      0.0336:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      1.1737:      2.5050:      1.9119:      0.5931:      4.0224:     NO      : 336
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      5.0617:      1.8330:      2.0079:     -0.1749:      0.0422:     YES     : 338
+: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-]                                                                                                      :     -5.2640:      1.5910:      1.7529:     -0.1619:      7.0613:     NO      : 349
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      9.3303:      1.7480:      2.1133:     -0.3653:      6.0499:     NO      : 351
+:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -2.8273:      1.8330:      1.8131:      0.0199:      0.0286:     YES     : 356
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      5.4908:      1.5680:      2.0185:     -0.4505:      0.0391:     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-]                                                                                                                            :      3.4269:      1.6630:      1.9675:     -0.3045:      1.0437:     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-]                                                                                                                        :      4.2463:      2.4380:      1.9877:      0.4503:      1.0494:     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-]                                                                                       :      1.8686:      2.1730:      1.9290:      0.2440:      1.0740:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     10.0784:      1.1140:      2.1318:     -1.0178:      5.0416:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      4.4975:      2.4970:      1.9939:      0.5031:      1.0429:     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-]                                                              :      2.1086:      2.1400:      1.9349:      0.2051:      9.0962:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      7.5444:      1.3980:      2.0692:     -0.6712:      0.0373:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      6.3392:      1.7160:      2.0394:     -0.3234:      0.0635:     YES     : 388
+:[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-]                                                                                     :     -2.3051:      1.9780:      1.8259:      0.1521:     14.0873:     NO      : 396
+:[O-][N+](=O)c1cc(c(NC2N=CC=CN2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      2.8451:      2.0250:      1.9531:      0.0719:      0.0827:     YES     : 401
+: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-]                                                                                                            :    -27.7895:      1.2790:      1.1966:      0.0824:      2.0329:     YES     : 404
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      6.7076:      1.5560:      2.0485:     -0.4925:      0.0438:     YES     : 413
+:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :      1.5408:      1.5190:      1.9209:     -0.4019:      0.0195:     YES     : 423
+:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      2.2955:      2.2600:      1.9396:      0.3204:      3.0272:     NO      : 425
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -2.3014:      2.2300:      1.8260:      0.4040:      0.0336:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -3.2626:      2.1300:      1.8023:      0.3277:      3.0168:     NO      : 430
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -2.1487:      1.4620:      1.8298:     -0.3678:      1.0410:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      0.7934:      2.1990:      1.9025:      0.2965:      3.0204:     NO      : 441
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :     -1.0701:      1.6020:      1.8564:     -0.2544:      0.0585:     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-]                                                                                             :     -4.4289:      1.5800:      1.7735:     -0.1935:      1.1039:     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-]                                                                                                       :      0.5787:      1.5440:      1.8972:     -0.3532:      0.0654:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :      1.8920:      1.3980:      1.9296:     -0.5316:      0.0217:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :      0.7923:      1.2790:      1.9024:     -0.6234:      2.0234:     YES     : 13
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -5.2905:      1.3010:      1.7522:     -0.4512:      2.0227:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -6.1728:      1.1140:      1.7304:     -0.6164:      4.0349:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :    -12.9244:      1.0790:      1.5637:     -0.4847:      1.0414:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :    -14.5973:      0.8450:      1.5224:     -0.6774:      1.0386:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -7.5140:      0.7780:      1.6973:     -0.9193:      0.0207:     YES     : 34
-:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :     -4.3624:      1.5910:      1.7751:     -0.1841:      0.0388:     YES     : 51
-:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)C(=O)N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C                                                                                                                                         :    -17.6430:      1.5680:      1.4472:      0.1208:      0.0650:     YES     : 53
-:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -0.4278:      1.5440:      1.8723:     -0.3283:      0.0509:     YES     : 54
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -0.2496:      1.4620:      1.8767:     -0.4147:      0.0506:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -1.5662:      1.4150:      1.8442:     -0.4292:      0.0370:     YES     : 63
-:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -7.2225:      1.3220:      1.7045:     -0.3825:      0.0310:     YES     : 69
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -5.5641:      1.2790:      1.7455:     -0.4665:      4.0566:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :    -13.3460:      1.2790:      1.5533:     -0.2743:      0.0365:     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                                                                                                                                :     -7.8884:      1.2550:      1.6881:     -0.4331:      0.0294:     YES     : 76
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :    -15.1102:      1.1760:      1.5097:     -0.3337:      0.0487:     YES     : 86
-:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -13.2212:      1.1460:      1.5564:     -0.4104:      0.0445:     YES     : 87
-: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                                                                                                                            :    -24.3190:      1.1140:      1.2823:     -0.1683:      0.0714:     YES     : 92
-:N(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                                                                                                                         :    -26.6272:      1.0790:      1.2253:     -0.1463:      0.0741:     YES     : 94
-: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-]                                                                 :    -30.6877:      1.0410:      1.1250:     -0.0840:      0.0601:     YES     : 98
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -9.4034:      1.0410:      1.6507:     -0.6097:      0.0525:     YES     : 100
-:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :    -24.1061:      0.7780:      1.2876:     -0.5096:      0.0496:     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                                                                                                                                      :    -27.8761:      0.6990:      1.1945:     -0.4955:      0.0575:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -8.8137:      2.3800:      1.6652:      0.7148:      3.0568:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -9.6291:      2.3560:      1.6451:      0.7109:      0.0488:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :    -12.9032:      2.1790:      1.5642:      0.6148:      0.0460:     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                                                                                                                                              :    -13.7507:      2.0530:      1.5433:      0.5097:      0.0614:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -8.6126:      2.0490:      1.6702:      0.3788:      0.0319:     YES     : 123
-:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :    -11.3116:      1.6530:      1.6035:      0.0495:      0.0328:     YES     : 140
-:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -8.0960:      1.6020:      1.6829:     -0.0809:      0.0299:     YES     : 141
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -7.7964:      1.4910:      1.6903:     -0.1993:      0.0420:     YES     : 145
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :     -6.1234:      1.4910:      1.7317:     -0.2407:      0.0449:     YES     : 146
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -9.6266:      1.3220:      1.6451:     -0.3231:      0.0496:     YES     : 157
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -17.3282:      1.2550:      1.4549:     -0.1999:      0.0492:     YES     : 161
-:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -22.3150:      1.2300:      1.3318:     -0.1018:      6.0240:     NO      : 165
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -19.0653:      1.1140:      1.4120:     -0.2980:      0.0530:     YES     : 170
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :    -13.3965:      1.1140:      1.5520:     -0.4380:      0.0449:     YES     : 171
-:N(=O)(=O)C(N(=O)=O)(N(=O)=O)CC(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -25.0287:      0.9030:      1.2648:     -0.3618:      0.0461:     YES     : 173
-: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                                                                                                                       :    -25.8643:      0.7780:      1.2441:     -0.4661:      0.0734:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      2.2359:      2.4970:      1.9381:      0.5589:      0.0484:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      3.6386:      2.4640:      1.9727:      0.4913:      0.0167:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -2.9199:      2.2740:      1.8108:      0.4632:      9.0432:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -2.9459:      2.1900:      1.8101:      0.3799:      0.0314:     YES     : 189
-:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -4.7328:      2.1400:      1.7660:      0.3740:      0.0984:     YES     : 192
-:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -5.9903:      1.9820:      1.7349:      0.2471:      1.0493:     YES     : 199
-:o1nc(nc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                        :      5.5550:      1.9780:      2.0201:     -0.0421:      2.0624:     YES     : 200
-: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-]                                                                                   :     -5.5844:      1.9780:      1.7450:      0.2330:      1.1074:     YES     : 201
-:o1nc(c(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-]                                                                                                      :      4.6976:      1.8510:      1.9989:     -0.1479:      2.0631:     YES     : 204
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      2.5611:      1.6990:      1.9461:     -0.2471:     18.0415:     NO      : 211
-:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -0.9701:      1.5680:      1.8589:     -0.2909:      0.0400:     YES     : 214
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.5898:      1.4910:      1.8683:     -0.3773:      9.0542:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.5650:      1.4620:      1.8195:     -0.3575:      2.0194:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :      1.0287:      1.4310:      1.9083:     -0.4773:      2.0278:     YES     : 218
-: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-]                                                                                                          :     -4.8300:      1.3010:      1.7636:     -0.4626:      2.0527:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -0.4090:      1.1140:      1.8728:     -0.7588:      5.0432:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :     -1.0210:      2.6900:      1.8577:      0.8323:      0.0365:     YES     : 223
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -3.0559:      2.2810:      1.8074:      0.4736:      0.0286:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :     -0.6841:      2.2480:      1.8660:      0.3820:      0.0295:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.3231:      2.2410:      1.8749:      0.3661:      0.0228:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :     -2.1955:      2.2040:      1.8287:      0.3753:      0.0282:     YES     : 238
-:Nc1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                                                              :      2.4795:      2.1400:      1.9441:      0.1959:      0.0295:     YES     : 241
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -4.0976:      2.0370:      1.7817:      0.2553:      0.0288:     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-]             :    -10.6259:      1.9490:      1.6205:      0.3285:      0.0686:     YES     : 257
-:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      1.5371:      1.8860:      1.9208:     -0.0348:      1.0334:     YES     : 263
-: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-]                                                                             :     -6.1582:      1.6020:      1.7308:     -0.1288:      0.0494:     YES     : 288
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -5.1903:      1.4310:      1.7547:     -0.3237:      0.0307:     YES     : 298
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.4150:      1.2790:      1.7738:     -0.4948:      0.0208:     YES     : 303
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :    -10.1022:      1.0410:      1.6334:     -0.5924:      0.0201:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -5.0992:      2.1000:      1.7569:      0.3431:      0.0149:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      3.6956:      2.2830:      1.9741:      0.3089:      0.0373:     YES     : 317
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.3303:      2.5050:      1.8910:      0.6140:      1.0247:     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-]                                                                                         :     14.8384:      2.5050:      2.2493:      0.2557:     10.0974:     NO      : 341
-:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :      6.4713:      1.6990:      2.0427:     -0.3437:     15.0453:     NO      : 343
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :      0.1723:      2.2810:      1.8871:      0.3939:      0.0324:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      3.5300:      1.5050:      1.9701:     -0.4651:      0.0360:     YES     : 348
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -4.4408:      1.3010:      1.7732:     -0.4722:      0.0274:     YES     : 350
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      9.0845:      2.4940:      2.1072:      0.3868:      1.0415:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      6.4580:      2.4970:      2.0424:      0.4546:      2.0343:     YES     : 362
-: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-]                                                                                                :     -2.6259:      1.3010:      1.8180:     -0.5170:      5.0895:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :     10.8928:      2.4640:      2.1519:      0.3121:      0.0319:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -4.2710:      2.1900:      1.7774:      0.4126:      1.0287:     YES     : 376
-:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :     12.6647:      2.1850:      2.1956:     -0.0106:      0.0671:     YES     : 377
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :     10.9855:      2.3620:      2.1542:      0.2078:      0.0459:     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-]                                                                                                   :      6.5026:      2.3800:      2.0435:      0.3365:      0.0740:     YES     : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :      6.1758:      1.7480:      2.0354:     -0.2874:      0.0623:     YES     : 387
-: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-]                                                                                           :      2.1537:      1.6020:      1.9361:     -0.3341:      6.1090:     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-]                                      :     10.2182:      2.3030:      2.1352:      0.1678:      6.1025:     NO      : 402
-:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :     -2.7530:      2.0410:      1.8149:      0.2261:      0.0173:     YES     : 403
-:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -9.9746:      1.2300:      1.6365:     -0.4065:      0.0246:     YES     : 405
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -0.1683:      1.4620:      1.8787:     -0.4167:      3.0141:     NO      : 410
-:[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-]                                                         :     -1.0960:      1.9290:      1.8558:      0.0732:      6.0790:     NO      : 418
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.0188:      2.3400:      1.8577:      0.4823:      0.0301:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :      5.9622:      1.7780:      2.0301:     -0.2521:      4.0288:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      2.4867:      1.4770:      1.9443:     -0.4673:      3.0297:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :      0.3568:      2.0210:      1.8917:      0.1293:      8.0369:     NO      : 436
-:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -2.2720:      2.0410:      1.8268:      0.2142:      4.0255:     NO      : 442
#:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -0.2335:      1.7480:      1.8771:     -0.1291:      0.0454:     YES     : 2
#:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -6.1634:      1.2300:      1.7307:     -0.5007:      0.0415:     YES     : 14
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :     -6.9607:      1.2300:      1.7110:     -0.4810:      2.0270:     YES     : 15
#: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-]                                                                                                   :     -1.2895:      1.5910:      1.8510:     -0.2600:      4.0667:     NO      : 26
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :    -11.1491:      1.9540:      1.6075:      0.3465:      0.0549:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :    -13.4953:      1.9030:      1.5496:      0.3534:      0.0497:     YES     : 42
#:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :    -10.3010:      1.8980:      1.6285:      0.2695:      0.0275:     YES     : 43
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -3.9567:      1.7850:      1.7852:     -0.0002:      0.0446:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :     -6.3764:      1.7240:      1.7254:     -0.0014:      0.0574:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :    -14.9832:      1.6720:      1.5129:      0.1591:      0.0528:     YES     : 48
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :    -12.0395:      1.5440:      1.5856:     -0.0416:      0.0302:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -4.9776:      1.5050:      1.7600:     -0.2550:      0.0243:     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                                                                                                                       :    -22.4872:      1.4620:      1.3275:      0.1345:      0.0781:     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                                                                                                                                                :    -19.4891:      1.3980:      1.4016:     -0.0036:      0.0526:     YES     : 64
#: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                                                                                                             :    -27.0513:      1.2790:      1.2148:      0.0642:      0.0878:     YES     : 72
#: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-]                                                                              :    -26.1569:      1.2040:      1.2369:     -0.0329:      3.0546:     NO      : 81
#: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-]                                                                                                :    -24.3872:      1.1460:      1.2806:     -0.1346:      0.0445:     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-]                                                                                                             :    -11.5189:      1.1140:      1.5984:     -0.4844:      4.0757:     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                                                                                                                 :    -26.8267:      1.1140:      1.2204:     -0.1064:      0.0814:     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                                                                                                    :    -30.5963:      1.0790:      1.1273:     -0.0483:      0.0903:     YES     : 95
#: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-]                                                                                                          :    -20.9739:      0.7780:      1.3649:     -0.5869:      0.0381:     YES     : 108
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -2.3508:      2.0210:      1.8248:      0.1962:      0.0286:     YES     : 126
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :    -10.7947:      1.9030:      1.6163:      0.2867:      0.0354:     YES     : 129
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.7083:      1.8630:      1.6431:      0.2199:      0.0462:     YES     : 130
#: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                                                                                                                                     :    -20.4066:      1.8570:      1.3789:      0.4781:      0.0667:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :    -15.7192:      1.8450:      1.4947:      0.3503:      0.0446:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :    -14.1101:      1.7480:      1.5344:      0.2136:      0.0430:     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                                                                                                                          :    -19.8660:      1.6990:      1.3923:      0.3067:      0.0780:     YES     : 138
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -16.8737:      1.5310:      1.4662:      0.0648:      0.0489:     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                                                                                                                                              :    -19.7978:      1.4770:      1.3940:      0.0830:      0.0524:     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                                                                                                                                              :    -20.8178:      1.3800:      1.3688:      0.0112:      0.0553:     YES     : 153
#:C(=O)(NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C)NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C                                                                                                                :    -24.4437:      1.2790:      1.2792:     -0.0002:      0.0372:     YES     : 158
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -17.3168:      1.2300:      1.4552:     -0.2252:      0.0464:     YES     : 164
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -17.2844:      1.2040:      1.4560:     -0.2520:      0.0480:     YES     : 166
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -18.5670:      1.1760:      1.4244:     -0.2484:      0.0516:     YES     : 167
#: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-]                                                                                                            :    -21.6534:      1.1460:      1.3481:     -0.2021:      6.0364:     NO      : 169
#:C(NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -23.7261:      0.9540:      1.2969:     -0.3429:      0.0491:     YES     : 172
#:O(C(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                                                                                                                          :    -27.6908:      0.8450:      1.1990:     -0.3540:      0.0675:     YES     : 175
#:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      5.3641:      2.3620:      2.0153:      0.3467:      0.0459:     YES     : 183
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      4.4278:      2.0790:      1.9922:      0.0868:      2.0454:     YES     : 194
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -3.5058:      1.8330:      1.7963:      0.0367:      0.0202:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :      0.8172:      1.7780:      1.9031:     -0.1251:      2.0444:     YES     : 207
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.2587:      1.7400:      1.8024:     -0.0624:      0.0239:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -5.0847:      1.6630:      1.7573:     -0.0943:      0.0359:     YES     : 213
#:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -7.3105:      1.5440:      1.7023:     -0.1583:      0.0394:     YES     : 215
#: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-]                                      :      2.4422:      2.3030:      1.9432:      0.3598:      0.0853:     YES     : 230
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :     -0.6107:      2.1550:      1.8678:      0.2872:      0.0499:     YES     : 239
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      1.3930:      2.0410:      1.9173:      0.1237:      0.0255:     YES     : 247
#:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -0.8995:      2.0000:      1.8607:      0.1393:      0.0257:     YES     : 251
#:c1(ccc(c2c1c(ccc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.3377:      2.0000:      1.9159:      0.0841:      0.0305:     YES     : 252
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :     -1.1421:      1.9540:      1.8547:      0.0993:      0.0345:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -2.8151:      1.9400:      1.8134:      0.1266:      0.0253:     YES     : 258
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :     -3.6055:      1.9290:      1.7938:      0.1352:      0.0524:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :     -1.3811:      1.8980:      1.8488:      0.0492:      0.0335:     YES     : 262
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :     -2.1397:      1.8750:      1.8300:      0.0450:      5.0304:     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-]                                                                             :     -4.5193:      1.7710:      1.7713:     -0.0003:      0.0494:     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-]                                                                                         :     -2.0524:      1.7630:      1.8322:     -0.0692:      0.0615:     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-]                                                                                           :     -1.8609:      1.7630:      1.8369:     -0.0739:      0.0593:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -0.5385:      1.7480:      1.8696:     -0.1216:      0.0189:     YES     : 273
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      0.0842:      1.7160:      1.8850:     -0.1690:      0.0222:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -4.1996:      1.6720:      1.7792:     -0.1072:      0.0246:     YES     : 279
#:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :     -0.3719:      1.6330:      1.8737:     -0.2407:      0.0275:     YES     : 281
#:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :      1.6133:      1.6230:      1.9227:     -0.2997:      6.0234:     NO      : 283
#:N(=O)(=O)c1cc(c(c(c1O)N(=O)=O)c1c(c(c(cc1N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                         :     -3.7103:      1.6020:      1.7912:     -0.1892:      1.0523:     YES     : 285
#: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-]             :    -10.6259:      1.6020:      1.6205:     -0.0185:      0.0686:     YES     : 287
#: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-]                                                                                                                :     -3.7408:      1.5910:      1.7905:     -0.1995:      0.0361:     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-]                                                                                                            :     -3.0701:      1.5910:      1.8071:     -0.2161:      6.0376:     NO      : 291
#:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -2.0200:      1.5560:      1.8330:     -0.2770:      0.0207:     YES     : 295
#:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -2.9199:      1.4310:      1.8108:     -0.3798:      1.0252:     YES     : 299
#:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :    -12.1966:      1.0790:      1.5817:     -0.5027:      0.0401:     YES     : 307
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :     -9.8394:      1.1140:      1.6399:     -0.5259:      0.0114:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -3.6912:      1.4470:      1.7917:     -0.3447:      0.0333:     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-]                                                                                                      :     -5.2640:      1.7320:      1.7529:     -0.0209:      7.0613:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.6793:      1.8060:      1.8414:     -0.0354:      1.0165:     YES     : 320
#:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      0.8484:      1.6720:      1.9038:     -0.2318:      0.0188:     YES     : 321
#:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.5757:      1.7480:      1.8687:     -0.1207:      4.0322:     NO      : 324
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      2.7928:      1.8860:      1.9518:     -0.0658:      3.0189:     NO      : 331
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      2.3109:      2.0000:      1.9399:      0.0601:      1.0290:     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-]                                                                                                          :     -6.1886:      1.6810:      1.7300:     -0.0490:      1.0611:     YES     : 345
#: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-]~:    -23.9208:      1.6020:      1.2921:      0.3099:     10.1136:     NO      : 346
#:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      9.0845:      2.2070:      2.1072:      0.0998:      1.0415:     YES     : 361
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      2.3002:      2.0490:      1.9397:      0.1093:      0.0396:     YES     : 363
#:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :      6.0116:      1.4310:      2.0313:     -0.6003:      2.0230:     YES     : 368
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     11.2087:      2.0790:      2.1597:     -0.0807:      3.0425:     NO      : 371
#: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-]                                                                                                :     -0.9187:      1.8510:      1.8602:     -0.0092:      6.0915:     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-]                                                                                                      :      3.8726:      1.9780:      1.9785:     -0.0005:      3.0711:     NO      : 374
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.3104:      1.8330:      1.8905:     -0.0575:      0.0436:     YES     : 379
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -1.7151:      1.5440:      1.8405:     -0.2965:      1.0650:     YES     : 394
#:[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-]                                                                                      :      2.9516:      1.7630:      1.9558:     -0.1928:      1.0766:     YES     : 400
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -9.2847:      1.6230:      1.6536:     -0.0306:      0.0254:     YES     : 406
#:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -27.4078:      1.2790:      1.2060:      0.0730:      0.0596:     YES     : 409
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :      1.4594:      1.8200:      1.9189:     -0.0989:      1.0486:     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-]                                                                                                         :    -18.5238:      1.2550:      1.4254:     -0.1704:      0.0417:     YES     : 415
#:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :      2.1368:      1.7850:      1.9356:     -0.1506:      0.0843:     YES     : 417
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      0.5905:      1.8690:      1.8975:     -0.0285:      1.0239:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      4.7969:      1.9680:      2.0013:     -0.0333:      9.0296:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -4.6501:      1.9490:      1.7680:      0.1810:      1.0216:     YES     : 429
#:[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-]                                                                                                         :      0.7470:      1.5680:      1.9013:     -0.3333:      0.0709:     YES     : 432
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -0.2531:      1.6990:      1.8766:     -0.1776:      3.0212:     NO      : 435
#:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -0.0165:      1.6230:      1.8825:     -0.2595:      1.0740:     YES     : 438
