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) =42

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 = 66.06

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.84760 c1=   0.04202
InvTraining set: c0=   1.86863 c1=   0.05471
Calibration set: c0=   1.83374 c1=   0.04021

Slope and intesept calculated with training set give the model:

Endpoint =   1.8475959 ( 0.0044414) +    0.0420223 ( 0.0005223) * 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
                                 :  0.3689:  0.4902:  0.8021
                                1:  0.0009:  0.0131:  0.0147
                                2:  0.0599:  0.0073:  0.0012
                                3:  0.0042:  0.0368:  0.0002
                                4:  0.0002:  0.0025:  0.0060
                                5:  0.0087:  0.0460:  0.0022
                                6:  0.0000:  0.0014:  0.0107
                                7:  0.0001:  0.0005:  0.0005
                                8:  0.0305:  0.0075:  0.0033
                                9:  0.0009:  0.0042:  0.0090
                               10:  0.0079:  0.0247:  0.0070
Rr2, i.e. average randomized R   :  0.0113:  0.0144:  0.0055
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3632:  0.4830:  0.7994:

 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          =    0.8021
r02         =    0.7718
rr02        =    0.8009
(r2-r02)/r2 =    0.0378 should be < 0.1 [1]
(r2-rr02)/r2=    0.0016 should be < 0.1 [1]
k           =    0.9984 should be 0.85 <  k < 1.15 [1]
kk          =    0.9947 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6625 should be > 0.5 [2]

n           =     100
r2          =    0.8021
r02         =    0.8009
rr02        =    0.7718
(r2-r02)/r2 =    0.0016 should be < 0.1 [1]
(r2-rr02)/r2=    0.0378 should be < 0.1 [1]
k           =    0.9947 should be 0.85 <  k < 1.15 [1]
kk          =    0.9984 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7733 should be > 0.5 [2]

Average Rm2 = 0.7179 should be larger 0.5 [3]
Delta Rm2 = 0.1108 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.3689: 0.5390: 0.4989: 0.7646: 0.3450:-0.0011:       :       :       :       :   0.388:   0.350:       58
       P: 100: 0.4902: 0.5831: 0.6592: 0.7758: 0.4703: 0.3150:       :       :       :       :   0.378:   0.346:       94
       C: 100: 0.8021: 0.8934: 0.8956: 0.8842: 0.7950: 0.5276: 0.8009: 0.8000: 0.9196: 0.7179:   0.143:   0.115:      397

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 ] =       2.6257
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -0.0480:      1.7080:      1.8456:     -0.1376:      0.0358:     YES     : 3
+: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-]                                                                                           :     -1.5075:      1.6020:      1.7842:     -0.1822:      1.0940:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -1.1278:      1.5560:      1.8002:     -0.2442:      1.0402:     YES     : 8
+: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-]                                                                                                             :      7.0767:      1.6330:      2.1450:     -0.5120:      0.0461:     YES     : 25
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -2.9154:      1.3220:      1.7251:     -0.4031:      1.0292:     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-]                                                                                                                 :     -2.1717:      1.3010:      1.7563:     -0.4553:      0.0375:     YES     : 29
+:O(CN(CN(CN(CN(CON(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :    -11.7720:      1.0000:      1.3529:     -0.3529:      1.0443:     YES     : 32
+:O(CC(N(=O)=O)(COC(=O)N(CCC(C)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)N(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                :     -2.0635:      2.1400:      1.7609:      0.3791:      0.0685:     YES     : 37
+: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                                                                                                                                         :     -3.0495:      1.5680:      1.7195:     -0.1515:      0.0508:     YES     : 53
+: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-]                                                                                                                       :     -5.3753:      1.3980:      1.6217:     -0.2237:      0.0453:     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                                                                                 :    -23.2569:      1.3620:      0.8703:      0.4917:      0.0834:     YES     : 66
+:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.6582:      1.3010:      1.4417:     -0.1407:      0.0386:     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-]                                               :    -18.8983:      1.2790:      1.0534:      0.2256:      0.0541:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -8.5236:      1.2300:      1.4894:     -0.2594:      0.0299:     YES     : 78
+:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.6582:      1.2300:      1.4417:     -0.2117:      0.0386:     YES     : 80
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -5.5298:      1.1140:      1.6152:     -0.5012:      2.0113:     YES     : 90
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -12.3733:      1.1140:      1.3276:     -0.2136:      0.0575:     YES     : 92
+: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-]          :    -22.5295:      1.1140:      0.9009:      0.2131:      0.0670:     YES     : 93
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :    -10.7354:      1.0410:      1.3965:     -0.3555:      4.0408:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -9.1751:      1.0410:      1.4620:     -0.4210:      3.0183:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -8.0740:      1.0410:      1.5083:     -0.4673:      0.0349:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :    -11.0395:      0.9540:      1.3837:     -0.4297:      0.0235:     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                                                                                                                                            :    -15.3465:      0.9540:      1.2027:     -0.2487:      0.0474:     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                                                                                                                           :    -15.9935:      0.9540:      1.1755:     -0.2215:      0.0546:     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                                                                                                                                                 :    -19.9514:      0.6990:      1.0092:     -0.3102:      0.0387:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -1.4452:      2.4770:      1.7869:      0.6901:      0.0342:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      3.4250:      2.4460:      1.9915:      0.4545:      0.0346:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :      1.3666:      2.3300:      1.9050:      0.4250:      0.0395:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -1.5726:      2.1400:      1.7815:      0.3585:      0.0387:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -0.3893:      2.0970:      1.8312:      0.2658:      0.0207:     YES     : 120
+:O(CCOC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                           :      0.5859:      2.0790:      1.8722:      0.2068:      0.0498:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -2.7926:      2.0410:      1.7302:      0.3108:      0.0143:     YES     : 124
+:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -2.3959:      2.0040:      1.7469:      0.2571:      0.0279:     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                                                                                                                        :     -7.8251:      1.8330:      1.5188:      0.3142:      0.0605:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :     -7.7959:      1.7780:      1.5200:      0.2580:      5.0203:     NO      : 136
+:C(C(N(=O)=O)(N(=O)=O)N(=O)=O)OC(=O)CCC(CC(CC(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                :    -13.8796:      1.5050:      1.2643:      0.2407:      0.0832:     YES     : 144
+:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -4.3106:      1.4910:      1.6665:     -0.1755:      0.0346:     YES     : 145
+:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :     -0.9399:      1.4910:      1.8081:     -0.3171:      0.0372:     YES     : 146
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -10.4974:      1.2550:      1.4065:     -0.1515:      0.0406:     YES     : 161
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -7.3082:      1.2550:      1.5405:     -0.2855:      0.0212:     YES     : 162
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -14.6657:      0.8450:      1.2313:     -0.3863:      3.0201:     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                                                                                            :    -28.8757:      0.8450:      0.6342:      0.2108:      0.0738:     YES     : 176
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -4.5698:      2.1990:      1.6556:      0.5434:      0.0259:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -4.9310:      2.1900:      1.6404:      0.5496:      0.0291:     YES     : 188
+:c1(c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -1.1669:      2.1730:      1.7986:      0.3744:      0.0548:     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-]                                                                                                                             :     -1.7738:      2.0720:      1.7731:      0.2989:      0.0379:     YES     : 195
+:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -6.2475:      1.9820:      1.5851:      0.3969:      1.0417:     YES     : 199
+: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-]                                                                                                      :      4.0445:      1.8510:      2.0176:     -0.1666:      2.0561:     YES     : 204
+:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      3.4166:      1.7480:      1.9912:     -0.2432:      9.0377:     NO      : 209
+:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -5.1552:      1.5440:      1.6310:     -0.0870:      0.0331:     YES     : 215
+: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-]      :      3.9575:      1.4310:      2.0139:     -0.5829:      2.0925:     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-]                                                                      :      6.1085:      1.1140:      2.1043:     -0.9903:      2.0681:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      0.1443:      2.5050:      1.8537:      0.6513:      0.0280:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.2522:      2.4970:      1.9422:      0.5548:      0.0333:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      3.0635:      2.4710:      1.9763:      0.4947:      0.0173:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      4.7409:      2.4000:      2.0468:      0.3532:      1.0275:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      3.6862:      2.3780:      2.0025:      0.3755:      0.0284:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      1.0949:      2.2830:      1.8936:      0.3894:      0.0238:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      4.2283:      2.2790:      2.0253:      0.2537:      0.0269:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.8133:      2.2410:      1.8134:      0.4276:      0.0183:     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-]                                                                                                           :     -4.4802:      2.1210:      1.6593:      0.4617:      0.0346:     YES     : 243
+: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-]                                                                                                      :      9.1396:      2.0250:      2.2317:     -0.2067:      0.0569:     YES     : 250
+:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      8.4253:      1.8860:      2.2016:     -0.3156:      1.0240:     YES     : 263
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CCO                                                                                                                                                                           :      5.5100:      1.8330:      2.0791:     -0.2461:      0.0272:     YES     : 265
+:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -1.2192:      1.7320:      1.7964:     -0.0644:      0.0306:     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                                                                                                                                            :      1.8563:      1.6810:      1.9256:     -0.2446:      0.0488:     YES     : 278
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -1.5623:      1.5050:      1.7819:     -0.2769:      0.0199:     YES     : 297
+:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.7318:      1.3980:      1.6488:     -0.2508:      0.0165:     YES     : 300
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -4.8734:      1.3010:      1.6428:     -0.3418:      1.0139:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -1.0092:      1.1760:      1.8052:     -0.6292:      0.0339:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -2.6862:      1.5310:      1.7347:     -0.2037:      0.0112:     YES     : 312
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -0.8965:      2.4640:      1.8099:      0.6541:      1.0183:     YES     : 318
+:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      1.0601:      1.6720:      1.8921:     -0.2201:      0.0187:     YES     : 321
+:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -6.0096:      1.2300:      1.5951:     -0.3651:      2.0219:     YES     : 326
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.2976:      2.5050:      1.8601:      0.6449:      1.0129:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      6.3882:      2.5050:      2.1160:      0.3890:      1.0357:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      5.9502:      2.5050:      2.0976:      0.4074:      1.0198:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      0.5555:      2.5050:      1.8709:      0.6341:      4.0172:     NO      : 336
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      7.2573:      1.7480:      2.1526:     -0.4046:      6.0460:     NO      : 351
+:C1=C(C=C(C(=C1[N+](=O)[O-])N=NC2=C(C=C(C(=N2)N=NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                            :     -1.5518:      1.5190:      1.7824:     -0.2634:      4.0877:     NO      : 352
+:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C(=N2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                :     -4.9440:      1.7990:      1.6398:      0.1592:      4.0737:     NO      : 353
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      0.1830:      1.5680:      1.8553:     -0.2873:      2.0323:     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-]                                                                                                                            :      1.9153:      1.6630:      1.9281:     -0.2651:      1.0355:     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-]                                                                                                                        :      4.3160:      2.4380:      2.0290:      0.4090:      1.0420:     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-]                                                                                       :     -0.9633:      2.1730:      1.8071:      0.3659:      1.0666:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -1.9291:      1.4310:      1.7665:     -0.3355:      2.0202:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :      1.2981:      1.1140:      1.9021:     -0.7881:      5.0366:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      3.4263:      2.4970:      1.9916:      0.5054:      1.0407:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :     -7.4723:      2.1400:      1.5336:      0.6064:      9.0776:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      3.8792:      1.3980:      2.0106:     -0.6126:      2.0189:     YES     : 385
+:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NNN=C2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :      5.9747:      2.0130:      2.0987:     -0.0857:      3.0428:     NO      : 392
+:[O-][N+](=O)c1cc(c(Nc2cn(nn2)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      0.8427:      1.5440:      1.8830:     -0.3390:      0.0740:     YES     : 395
+:[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-]                                                                                                      :     -1.0752:      2.0250:      1.8024:      0.2226:      0.0662:     YES     : 401
+:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :     -0.6837:      2.0410:      1.8189:      0.2221:      0.0133:     YES     : 403
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      0.7704:      1.5560:      1.8800:     -0.3240:      1.0435:     YES     : 413
+:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :      3.0971:      1.5190:      1.9777:     -0.4587:      0.0181:     YES     : 423
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      3.0144:      2.2300:      1.9743:      0.2557:      0.0253:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -3.4168:      2.1300:      1.7040:      0.4260:      3.0146:     NO      : 430
+:[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-]                                                                                                         :     -0.1145:      1.5680:      1.8428:     -0.2748:      0.0659:     YES     : 432
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -3.5823:      1.4620:      1.6971:     -0.2351:      1.0297:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :     -2.3578:      2.1990:      1.7485:      0.4505:      4.0152:     NO      : 441
+:C1=C(C=C(C(=C1[N+](=O)[O-])N2C=NC(=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -2.6220:      1.8260:      1.7374:      0.0886:      0.0440:     YES     : 443
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :     -0.6748:      1.6020:      1.8192:     -0.2172:      0.0529:     YES     : 4
-: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-]                                                                                                       :      0.7193:      1.5440:      1.8778:     -0.3338:      0.0555:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :     -3.7305:      1.3980:      1.6908:     -0.2928:      1.0187:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -4.7259:      1.2790:      1.6490:     -0.3700:      2.0203:     YES     : 13
-:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -9.5214:      1.2300:      1.4475:     -0.2175:      0.0373:     YES     : 14
-:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                                           :      1.4816:      1.6990:      1.9099:     -0.2109:      0.0310:     YES     : 24
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -3.1612:      1.3010:      1.7148:     -0.4138:      2.0178:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -2.3151:      1.1140:      1.7503:     -0.6363:      4.0255:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -6.4673:      1.0790:      1.5758:     -0.4968:      1.0346:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :     -9.8380:      0.8450:      1.4342:     -0.5892:      1.0319:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -5.8234:      0.7780:      1.6029:     -0.8249:      0.0150:     YES     : 34
-:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -4.6917:      2.0000:      1.6504:      0.3496:      0.0320:     YES     : 39
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -3.6158:      1.4620:      1.6957:     -0.2337:      0.0391:     YES     : 59
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -6.1063:      1.4620:      1.5910:     -0.1290:      0.0332:     YES     : 62
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -4.7628:      1.4150:      1.6475:     -0.2325:      0.0291:     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                                                                                                                                :     -4.3671:      1.3220:      1.6641:     -0.3421:      0.0228:     YES     : 69
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -6.3992:      1.2790:      1.5787:     -0.2997:      4.0395:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -6.6109:      1.2790:      1.5698:     -0.2908:      0.0288:     YES     : 74
-:c1(c(c(c(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.3653:      1.2550:      1.6221:     -0.3671:      0.0221:     YES     : 76
-:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -8.8045:      1.2040:      1.4776:     -0.2736:      0.0428:     YES     : 82
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -8.5020:      1.1760:      1.4903:     -0.3143:      0.0387:     YES     : 86
-:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -11.0975:      1.1460:      1.3813:     -0.2353:      0.0349:     YES     : 87
-: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-]                                                                 :    -23.6933:      1.0410:      0.8519:      0.1891:      0.0455:     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-]                                                                                                                                   :     -7.0827:      1.0410:      1.5500:     -0.5090:      0.0369:     YES     : 100
-:N1(C(CCC1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :    -17.6771:      0.7780:      1.1048:     -0.3268:      0.0288:     YES     : 108
-:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :    -16.5807:      0.7780:      1.1508:     -0.3728:      0.0414:     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                                                                                                                                      :    -21.6382:      0.6990:      0.9383:     -0.2393:      0.0471:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      6.0062:      2.3800:      2.1000:      0.2800:      3.0410:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :      0.9080:      2.3560:      1.8858:      0.4702:      0.0361:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -4.7792:      2.1790:      1.6468:      0.5322:      0.0370:     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                                                                                                                                              :     -3.1108:      2.0530:      1.7169:      0.3361:      0.0489:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -2.7961:      2.0490:      1.7301:      0.3189:      0.0227:     YES     : 123
-:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -7.6653:      1.6530:      1.5255:      0.1275:      0.0257:     YES     : 140
-:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -3.5434:      1.6020:      1.6987:     -0.0967:      0.0247:     YES     : 141
-:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :     -7.4218:      1.3620:      1.5357:     -0.1737:      0.0463:     YES     : 156
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.0389:      1.3220:      1.7199:     -0.3979:      0.0407:     YES     : 157
-:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -19.5141:      1.2300:      1.0276:      0.2024:      6.0189:     NO      : 165
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :     -7.8365:      1.1140:      1.5183:     -0.4043:      0.0369:     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                                                                                                                                                 :    -16.4168:      0.9030:      1.1577:     -0.2547:      0.0366:     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                                                                                                                       :    -18.8891:      0.7780:      1.0538:     -0.2758:      0.0599:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.6878:      2.4970:      1.8187:      0.6783:      0.0431:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      1.1296:      2.4640:      1.8951:      0.5689:      2.0132:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -3.5674:      2.2740:      1.6977:      0.5763:      9.0363:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -2.3800:      2.1900:      1.7476:      0.4424:      0.0261:     YES     : 189
-:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -3.4304:      2.0490:      1.7034:      0.3456:      0.0339:     YES     : 196
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      3.2914:      1.6990:      1.9859:     -0.2869:     18.0369:     NO      : 211
-:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -4.5855:      1.5680:      1.6549:     -0.0869:      2.0309:     YES     : 214
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.3120:      1.4910:      1.8345:     -0.3435:      9.0421:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.3899:      1.4620:      1.7051:     -0.2431:      2.0151:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :     -0.7615:      1.4310:      1.8156:     -0.3846:      2.0212:     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-]                                                                                                          :     -2.0643:      1.3010:      1.7608:     -0.4598:      2.0473:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -2.1729:      1.1140:      1.7563:     -0.6423:      5.0321:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      1.4999:      2.6900:      1.9106:      0.7794:      0.0298:     YES     : 223
-:c1(nc(nc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      5.6868:      2.3030:      2.0866:      0.2164:      0.0817:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :      0.3735:      2.2810:      1.8633:      0.4177:      0.0227:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :     -1.7980:      2.2480:      1.7720:      0.4760:      0.0250:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.8133:      2.2410:      1.8134:      0.4276:      0.0183:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      2.3571:      2.2040:      1.9466:      0.2574:      0.0220:     YES     : 238
-:Nc1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                                                              :      4.2073:      2.1400:      2.0244:      0.1156:      0.0266:     YES     : 241
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -0.3765:      2.0370:      1.8318:      0.2052:      0.0226:     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-]             :     -8.5354:      1.9490:      1.4889:      0.4601:      0.0570:     YES     : 257
-:c1(c2c(c(c(cc2N(=O)=O)N(=O)=O)C)N(=O)=O)c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      1.4688:      1.7240:      1.9093:     -0.1853:      0.0478:     YES     : 275
-:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      1.5031:      1.6430:      1.9108:     -0.2678:      2.0236:     YES     : 280
-:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -2.0158:      1.6230:      1.7629:     -0.1399:      6.0203:     NO      : 283
-:n1c(c(cc(c1/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -3.8501:      1.5190:      1.6858:     -0.1668:     12.0594:     NO      : 296
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -4.5325:      1.4310:      1.6571:     -0.2261:      0.0258:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -0.1333:      1.4310:      1.8420:     -0.4110:      1.0202:     YES     : 299
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.7318:      1.2790:      1.6488:     -0.3698:      0.0165:     YES     : 303
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :     -7.3615:      1.2550:      1.5382:     -0.2832:      0.0175:     YES     : 304
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :     -8.7305:      1.0790:      1.4807:     -0.4017:      0.0328:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -8.4276:      1.0410:      1.4934:     -0.4524:      0.0162:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -3.5235:      2.1000:      1.6995:      0.4005:      0.0108:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      2.9317:      2.2830:      1.9708:      0.3122:      0.0284:     YES     : 317
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.2439:      2.5050:      1.8578:      0.6472:      1.0204:     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-]                                                                                         :      9.3325:      2.5050:      2.2398:      0.2652:     10.0769:     NO      : 341
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :      2.5389:      2.2810:      1.9543:      0.3267:      0.0240:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      3.7666:      1.5050:      2.0059:     -0.5009:      0.0285:     YES     : 348
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.5514:      1.3010:      1.6143:     -0.3133:      0.0211:     YES     : 350
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -8.4403:      1.8330:      1.4929:      0.3401:      0.0237:     YES     : 356
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      7.0772:      2.4940:      2.1450:      0.3490:      1.0337:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      7.4849:      2.4970:      2.1621:      0.3349:      2.0297:     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-]                                                                                                :      1.6771:      1.3010:      1.9181:     -0.6171:      6.0616:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      7.6713:      2.4640:      2.1700:      0.2940:      0.0237:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -6.0002:      2.1900:      1.5955:      0.5945:      1.0253:     YES     : 376
-:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :     -1.8850:      2.1850:      1.7684:      0.4166:      0.0512:     YES     : 377
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      5.9999:      2.3620:      2.0997:      0.2623:      1.0453:     YES     : 381
-:[O-][N+](=O)c1ccc(Cn2c(nnc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                             :      0.4609:      1.9820:      1.8670:      0.1150:      1.0414:     YES     : 382
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      2.7828:      2.3800:      1.9645:      0.4155:      1.0725:     YES     : 383
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -3.2043:      1.5440:      1.7129:     -0.1689:      1.0587:     YES     : 394
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nc3C(=O)c4nn(nc4C(=O)c3n2)c5c(cc(cc5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                     :     -4.0183:      1.9780:      1.6787:      0.2993:     14.0778:     NO      : 396
-:CNNN(c1ccc2NNN(c2c1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c4c(cc(c(N)c4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      0.2392:      1.6020:      1.8576:     -0.2556:     10.0685:     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-]                                      :      4.7404:      2.3030:      2.0468:      0.2562:      6.0943:     NO      : 402
-:CC[C](N(C(=O)N)[C](CC)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -21.7486:      1.2790:      0.9337:      0.3453:      2.0256:     YES     : 404
-:[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-]                                                             :    -17.1643:      1.2790:      1.1263:      0.1527:      0.0473:     YES     : 409
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :      0.4736:      1.4620:      1.8675:     -0.4055:      3.0125:     NO      : 410
-:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :     -2.3396:      2.0000:      1.7493:      0.2507:      0.0299:     YES     : 411
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      1.9429:      2.3400:      1.9292:      0.4108:      0.0237:     YES     : 427
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      3.3908:      1.4770:      1.9901:     -0.5131:      3.0260:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :      0.1830:      2.0210:      1.8553:      0.1657:      8.0323:     NO      : 436
-:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -3.6479:      2.0410:      1.6943:      0.3467:      4.0194:     NO      : 442
#:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -0.0480:      1.7480:      1.8456:     -0.0976:      0.0358:     YES     : 2
#: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-]                                                                                             :     -6.3607:      1.5800:      1.5803:     -0.0003:      1.0936:     YES     : 7
#:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -7.8580:      1.5440:      1.5174:      0.0266:      1.0498:     YES     : 9
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :     -9.9852:      1.2300:      1.4280:     -0.1980:      2.0223:     YES     : 15
#:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :      2.5193:      2.2200:      1.9535:      0.2665:      0.0377:     YES     : 36
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -0.2616:      1.9540:      1.8366:      0.1174:      0.0413:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :      0.6351:      1.9030:      1.8743:      0.0287:      0.0386:     YES     : 42
#:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -3.6294:      1.8980:      1.6951:      0.2029:      0.0193:     YES     : 43
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -6.2674:      1.7850:      1.5842:      0.2008:      0.0324:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :      1.0775:      1.7240:      1.8929:     -0.1689:      2.0344:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -1.8820:      1.6720:      1.7685:     -0.0965:      0.0401:     YES     : 48
#:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :      0.3564:      1.5910:      1.8626:     -0.2716:      1.0262:     YES     : 51
#:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -0.9528:      1.5440:      1.8076:     -0.2636:      0.0385:     YES     : 54
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -3.8239:      1.5440:      1.6869:     -0.1429:      0.0232:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -7.5592:      1.5050:      1.5299:     -0.0249:      0.0203:     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                                                                                                                       :     -9.8188:      1.4620:      1.4350:      0.0270:      0.0634:     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                                                                                                                                                :     -8.7314:      1.3980:      1.4807:     -0.0827:      0.0396:     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                                                                                                             :    -14.8998:      1.2790:      1.2215:      0.0575:      0.0718:     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-]                                                                              :    -15.3618:      1.2040:      1.2021:      0.0019:      3.0423:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -11.4038:      1.1760:      1.3684:     -0.1924:      9.0190:     NO      : 83
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -15.6166:      1.1460:      1.1913:     -0.0453:      0.0339:     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-]                                                                                                             :    -19.5542:      1.1140:      1.0259:      0.0881:      4.0529:     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                                                                                                                 :    -21.2371:      1.1140:      0.9552:      0.1588:      0.0657:     YES     : 91
#: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                                                                                                                         :    -16.5837:      1.0790:      1.1507:     -0.0717:      0.0608:     YES     : 94
#: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                                                                                                    :    -16.5917:      1.0790:      1.1504:     -0.0714:      0.0712:     YES     : 95
#:C(N(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                          :    -20.6606:      1.0000:      0.9794:      0.0206:      0.0562:     YES     : 103
#:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -22.1443:      0.9540:      0.9170:      0.0370:      1.0423:     YES     : 105
#:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :     -1.1235:      2.0410:      1.8004:      0.2406:      0.0241:     YES     : 125
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -0.3653:      2.0210:      1.8322:      0.1888:      0.0232:     YES     : 126
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -0.8302:      1.9030:      1.8127:      0.0903:      0.0278:     YES     : 129
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -4.8838:      1.8630:      1.6424:      0.2206:      0.0376:     YES     : 130
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -2.2220:      1.7480:      1.7542:     -0.0062:      0.0331:     YES     : 137
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -6.8316:      1.5310:      1.5605:     -0.0295:      0.0402:     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                                                                                                                                              :     -6.1542:      1.4770:      1.5890:     -0.1120:      0.0409:     YES     : 148
#:N(C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :    -13.1487:      1.3800:      1.2951:      0.0849:      0.0439:     YES     : 153
#:c1(cc(cc(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                 :    -13.3277:      1.3800:      1.2875:      0.0925:      0.0278:     YES     : 155
#: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                                                                                                                :    -16.0375:      1.2790:      1.1737:      0.1053:      0.0243:     YES     : 158
#: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-]                                                                                                            :    -14.8128:      1.1460:      1.2251:     -0.0791:      6.0278:     NO      : 169
#: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                                                                                                                          :    -20.1369:      0.8450:      1.0014:     -0.1564:      0.0549:     YES     : 175
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      3.2061:      2.0790:      1.9823:      0.0967:      2.0387:     YES     : 194
#: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-]                                                                                                        :      7.1305:      1.9780:      2.1472:     -0.1692:      2.0575:     YES     : 200
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -6.1005:      1.8330:      1.5912:      0.2418:      1.0173:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -0.3178:      1.7780:      1.8342:     -0.0562:      2.0377:     YES     : 207
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.6870:      1.7400:      1.7347:      0.0053:      0.0191:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -5.3462:      1.6630:      1.6229:      0.0401:      1.0303:     YES     : 213
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      6.2746:      2.1550:      2.1113:      0.0437:      0.0398:     YES     : 239
#:N(c1c(c(c(cc1N(=O)=O)N(=O)=O)N)N(=O)=O)c1c(cc(c(c1N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                        :      2.3194:      2.1210:      1.9451:      0.1759:      0.0534:     YES     : 244
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      7.5449:      2.0410:      2.1646:     -0.1236:      0.0170:     YES     : 247
#:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -1.1369:      2.0290:      1.7998:      0.2292:      0.0151:     YES     : 249
#:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -3.0868:      2.0000:      1.7179:      0.2821:      0.0221:     YES     : 251
#:c1(ccc(c2c1c(ccc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -0.7508:      2.0000:      1.8160:      0.1840:      0.0277:     YES     : 252
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      0.6136:      1.9540:      1.8734:      0.0806:      0.0276:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -1.4480:      1.9400:      1.7867:      0.1533:      0.0210:     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                                                                                                                                             :     -0.6150:      1.9290:      1.8218:      0.1072:      0.0435:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      4.8555:      1.8980:      2.0516:     -0.1536:      0.0248:     YES     : 262
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      4.2703:      1.8750:      2.0270:     -0.1520:      5.0236:     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-]                                                                             :     -5.1670:      1.7710:      1.6305:      0.1405:      0.0420:     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-]                                                                                         :     -2.5581:      1.7630:      1.7401:      0.0229:      0.0491:     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-]                                                                                           :     -0.4703:      1.7630:      1.8278:     -0.0648:      0.0498:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -2.1022:      1.7480:      1.7593:     -0.0113:      0.0154:     YES     : 273
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      1.4374:      1.7160:      1.9080:     -0.1920:      0.0175:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -3.4429:      1.6720:      1.7029:     -0.0309:      0.0193:     YES     : 279
#:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :      0.9975:      1.6330:      1.8895:     -0.2565:      0.0218:     YES     : 281
#: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                                                                                                                                         :      0.6997:      1.6020:      1.8770:     -0.2750:      1.0427:     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-]             :     -8.5354:      1.6020:      1.4889:      0.1131:      0.0570:     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-]                                                                                                                :     -2.7911:      1.5910:      1.7303:     -0.1393:      0.0299:     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-]                                                                                                            :     -5.4756:      1.5910:      1.6175:     -0.0265:      6.0324:     NO      : 291
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -14.2635:      1.1140:      1.2482:     -0.1342:      0.0097:     YES     : 309
#: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-]                                                                                                      :     -0.8046:      1.7320:      1.8138:     -0.0818:      7.0483:     NO      : 313
#:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      2.0550:      1.7400:      1.9340:     -0.1940:      0.0217:     YES     : 314
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -3.3505:      1.8060:      1.7068:      0.0992:      1.0142:     YES     : 320
#:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      3.7515:      1.7480:      2.0052:     -0.2572:      4.0300:     NO      : 324
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :     -1.7663:      1.8860:      1.7734:      0.1126:      4.0148:     NO      : 331
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      2.6692:      2.0000:      1.9598:      0.0402:      1.0260:     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-]                                                                                                          :     -1.9371:      1.6810:      1.7662:     -0.0852:      1.0475:     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-]~:     -8.5633:      1.6020:      1.4877:      0.1143:     10.0835:     NO      : 346
#:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      7.0772:      2.2070:      2.1450:      0.0620:      1.0337:     YES     : 361
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      3.2524:      2.0490:      1.9843:      0.0647:      0.0354:     YES     : 363
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      9.8001:      2.0790:      2.2594:     -0.1804:      3.0409:     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-]                                                                                                :     -1.8485:      1.8510:      1.7699:      0.0811:      6.0670:     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-]                                                                                                      :      5.3480:      1.9780:      2.0723:     -0.0943:      3.0686:     NO      : 374
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      1.0606:      1.8330:      1.8922:     -0.0592:      0.0393:     YES     : 379
#:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :      0.3006:      1.7480:      1.8602:     -0.1122:      0.0449:     YES     : 387
#:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      2.5496:      1.7160:      1.9547:     -0.2387:      0.0458:     YES     : 388
#:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      3.6903:      2.3010:      2.0027:      0.2983:      0.0383:     YES     : 390
#:[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-]                                                                                      :     -0.4024:      1.7630:      1.8307:     -0.0677:      1.0655:     YES     : 400
#:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -7.1139:      1.2300:      1.5487:     -0.3187:      0.0184:     YES     : 405
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -4.1652:      1.6230:      1.6726:     -0.0496:      0.0197:     YES     : 406
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :      1.2550:      1.8200:      1.9003:     -0.0803:      1.0392:     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-]                                                                                                         :    -14.0429:      1.2550:      1.2575:     -0.0025:      0.0307:     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-]                                                                                                     :     -0.3726:      1.7850:      1.8319:     -0.0469:      0.0840:     YES     : 417
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.1430:      1.8690:      1.8416:      0.0274:      1.0192:     YES     : 424
#:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      6.0457:      2.2600:      2.1017:      0.1583:      3.0242:     NO      : 425
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      3.5423:      1.9680:      1.9965:     -0.0285:      9.0248:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.3206:      1.9490:      1.8341:      0.1149:      1.0164:     YES     : 429
#:C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                         :     -6.6420:      1.5680:      1.5685:     -0.0005:      6.0376:     NO      : 431
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -5.4450:      1.6990:      1.6188:      0.0802:      4.0162:     NO      : 435
#:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -8.0222:      1.4770:      1.5105:     -0.0335:      4.0232:     NO      : 437
#:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -5.2722:      1.6230:      1.6260:     -0.0030:      1.0675:     YES     : 438
#:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -1.6146:      1.4910:      1.7797:     -0.2887:      3.0492:     NO      : 440
