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) =43

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 = 65.08

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.92658 c1=   0.06266
InvTraining set: c0=   1.88605 c1=   0.06687
Calibration set: c0=   1.82902 c1=   0.03474

Slope and intesept calculated with training set give the model:

Endpoint =   1.9265803 ( 0.0039092) +    0.0626612 ( 0.0005997) * 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
                                 :  0.5497:  0.5758:  0.6440
                                1:  0.0039:  0.0199:  0.0032
                                2:  0.0074:  0.0023:  0.0555
                                3:  0.0091:  0.0224:  0.0119
                                4:  0.0170:  0.0045:  0.0001
                                5:  0.0063:  0.0041:  0.0022
                                6:  0.0116:  0.0007:  0.0023
                                7:  0.0025:  0.0052:  0.0255
                                8:  0.0147:  0.0095:  0.0028
                                9:  0.0333:  0.0100:  0.0002
                               10:  0.0073:  0.0041:  0.0169
Rr2, i.e. average randomized R   :  0.0113:  0.0083:  0.0121
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.5440:  0.5717:  0.6379:

 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          =    0.6440
r02         =    0.6315
rr02        =    0.2469
(r2-r02)/r2 =    0.0193 should be < 0.1 [1]
(r2-rr02)/r2=    0.6166 should be < 0.1 [1]
k           =    1.0021 should be 0.85 <  k < 1.15 [1]
kk          =    0.9776 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5721 should be > 0.5 [2]

n           =     100
r2          =    0.6440
r02         =    0.2469
rr02        =    0.6315
(r2-r02)/r2 =    0.6166 should be < 0.1 [1]
(r2-rr02)/r2=    0.0193 should be < 0.1 [1]
k           =    0.9776 should be 0.85 <  k < 1.15 [1]
kk          =    1.0021 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.2382 should be > 0.5 [2]

Average Rm2 = 0.4051 should be larger 0.5 [3]
Delta Rm2 = 0.3339 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.5497: 0.7094: 0.7129: 0.7749: 0.5308: 0.2042:       :       :       :       :   0.342:   0.286:      122
       P: 100: 0.5758: 0.7112: 0.6806: 0.7921: 0.5611: 0.2763:       :       :       :       :   0.345:   0.292:      133
       C: 100: 0.6440: 0.7505: 0.8024: 0.8179: 0.6310: 0.3975: 0.2319: 0.2279: 0.7664: 0.4051:   0.250:   0.197:      177

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 ] =       2.7856
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -0.4918:      1.5560:      1.8958:     -0.3398:      0.0845:     YES     : 8
+:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :     -9.3278:      1.2300:      1.3421:     -0.1121:      2.0635:     YES     : 15
+:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :      0.7456:      1.9400:      1.9733:     -0.0333:      2.0744:     YES     : 22
+: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-]                                                                                                             :      3.6559:      1.6330:      2.1557:     -0.5227:      0.0937:     YES     : 25
+:O1C(C2C(C(C1OC1C(OC(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-]                                                                                                   :     -6.2136:      1.5910:      1.5372:      0.0538:      4.0723:     NO      : 26
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -1.6272:      1.3220:      1.8246:     -0.5026:      1.0427:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -1.4315:      1.3010:      1.8369:     -0.5359:      0.0822:     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                                                                                                                                                    :    -11.9482:      1.0000:      1.1779:     -0.1779:      1.0701:     YES     : 32
+:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :      4.0879:      2.2200:      2.1827:      0.0373:      0.0555:     YES     : 36
+:O(CC(N(=O)=O)(COC(=O)N(CCC(C)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)N(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                :      0.7339:      2.1400:      1.9726:      0.1674:      0.1017:     YES     : 37
+:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :      0.8037:      1.9540:      1.9769:     -0.0229:      0.0647:     YES     : 40
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :      2.3077:      1.9030:      2.0712:     -0.1682:      0.0563:     YES     : 42
+:N(CCN(CC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                 :     -2.4248:      1.8570:      1.7746:      0.0824:      0.0675:     YES     : 44
+:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :     -2.3074:      1.6430:      1.7820:     -0.1390:      0.0879:     YES     : 49
+:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -3.3666:      1.5310:      1.7156:     -0.1846:      0.0292:     YES     : 57
+:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :     -4.2019:      1.3980:      1.6633:     -0.2653:      0.0724:     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                                                                                 :    -21.9742:      1.3620:      0.5497:      0.8123:      0.1262:     YES     : 66
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -5.1377:      1.2300:      1.6046:     -0.3746:      0.0450:     YES     : 78
+:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -12.1784:      1.1760:      1.1635:      0.0125:      9.0293:     NO      : 83
+: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-]                                                                                                             :    -14.0843:      1.1140:      1.0440:      0.0700:      4.0768:     NO      : 89
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -8.0837:      1.1140:      1.4200:     -0.3060:      0.0326:     YES     : 90
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :    -10.2850:      1.0410:      1.2821:     -0.2411:      4.0589:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -7.8845:      1.0410:      1.4325:     -0.3915:      3.0279:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -6.3291:      1.0410:      1.5300:     -0.4890:      0.0535:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :     -9.3462:      0.9540:      1.3409:     -0.3869:      0.0368:     YES     : 104
+:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -19.2672:      0.9540:      0.7193:      0.2347:      1.0663:     YES     : 105
+: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                                                                                                                                            :    -11.8437:      0.9540:      1.1844:     -0.2304:      0.0694:     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                                                                                                                           :    -13.6122:      0.9540:      1.0736:     -0.1196:      0.0826:     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                                                                                                                                                 :    -17.4118:      0.6990:      0.8355:     -0.1365:      0.0597:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :      0.0274:      2.4770:      1.9283:      0.5487:      0.0480:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      5.1305:      2.4460:      2.2481:      0.1979:      0.0489:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :      0.3971:      2.3300:      1.9515:      0.3785:      0.0837:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -1.8322:      2.1400:      1.8118:      0.3282:      0.0545:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -0.7784:      2.0970:      1.8778:      0.2192:      0.0303:     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                                                                                                                                           :     -0.3024:      2.0790:      1.9076:      0.1714:      0.0690:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -2.5453:      2.0410:      1.7671:      0.2739:      0.0224:     YES     : 124
+:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :      0.9984:      2.0410:      1.9891:      0.0519:      0.0392:     YES     : 125
+:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -2.2738:      2.0040:      1.7841:      0.2199:      0.0386:     YES     : 127
+:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -0.3663:      1.9030:      1.9036:     -0.0006:      0.0401:     YES     : 129
+:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -3.6209:      1.8450:      1.6997:      0.1453:      0.0505:     YES     : 133
+: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                                                                                                                        :     -8.5804:      1.8330:      1.3889:      0.4441:      0.0837:     YES     : 134
+: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                                                                                :    -13.7726:      1.5050:      1.0636:      0.4414:      0.1200:     YES     : 144
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -5.9293:      1.2550:      1.5550:     -0.3000:      0.0335:     YES     : 162
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -11.9426:      1.2040:      1.1782:      0.0258:      0.0569:     YES     : 166
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -11.4154:      1.1760:      1.2113:     -0.0353:      0.0598:     YES     : 167
+:C(NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -17.5001:      0.9540:      0.8300:      0.1240:      0.0608:     YES     : 172
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -15.3660:      0.8450:      0.9637:     -0.1187:      3.0289:     NO      : 174
+: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                                                                                                                          :    -18.8435:      0.8450:      0.7458:      0.0992:      0.0811:     YES     : 175
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      7.1146:      2.3620:      2.3724:     -0.0104:      0.0932:     YES     : 183
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -3.6933:      2.1990:      1.6952:      0.5038:      0.0485:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -1.7762:      2.1900:      1.8153:      0.3747:      0.0502:     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-]                                                                                         :      1.0283:      2.1730:      1.9910:      0.1820:      0.1442:     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-]                                                                                                                             :     -2.9449:      2.0720:      1.7420:      0.3300:      0.0956:     YES     : 195
+: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-]      :     -3.6357:      1.4310:      1.6988:     -0.2678:      2.1975:     YES     : 219
+:o1c(nnc1c1c(cc(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]                                                                      :     -0.0654:      1.1140:      1.9225:     -0.8085:      2.1571:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      1.6894:      2.5050:      2.0324:      0.4726:      0.0699:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      3.1708:      2.4970:      2.1253:      0.3717:      0.0842:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      0.9410:      2.4710:      1.9855:      0.4855:      0.0548:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      3.0195:      2.4000:      2.1158:      0.2842:      1.0674:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      3.3862:      2.3780:      2.1388:      0.2392:      0.0732:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      1.0975:      2.2830:      1.9953:      0.2877:      0.0605:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      3.2500:      2.2790:      2.1302:      0.1488:      0.0660:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      1.6886:      2.2410:      2.0324:      0.2086:      0.0568:     YES     : 236
+:Cc1c(cc(c(c1N(=O)=O)c1c(c(c(cc1N(=O)=O)N(=O)=O)C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                           :      4.6084:      2.1300:      2.2154:     -0.0854:      1.1214:     YES     : 242
+:c1(cc(c(c(c1c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                           :     -2.8611:      2.1210:      1.7473:      0.3737:      0.1105:     YES     : 243
+:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -2.9744:      1.5560:      1.7402:     -0.1842:      0.0506:     YES     : 295
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.0940:      1.5050:      1.9325:     -0.4275:      0.0533:     YES     : 297
+:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -3.6120:      1.3980:      1.7002:     -0.3022:      0.0537:     YES     : 300
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -2.0056:      1.3010:      1.8009:     -0.4999:      1.0445:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -4.5065:      1.1760:      1.6442:     -0.4682:      0.0771:     YES     : 305
+:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -7.3574:      1.4470:      1.4656:     -0.0186:      0.0388:     YES     : 310
+:C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                   :     -5.3192:      1.5050:      1.5933:     -0.0883:      0.0428:     YES     : 311
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -2.3536:      1.5310:      1.7791:     -0.2481:      0.0201:     YES     : 312
+:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      1.2662:      1.7400:      2.0059:     -0.2659:      0.0297:     YES     : 314
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -2.0871:      2.4640:      1.7958:      0.6682:      0.0314:     YES     : 318
+:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -9.2602:      1.2300:      1.3463:     -0.1163:      2.0648:     YES     : 326
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.5451:      2.5050:      1.9607:      0.5443:      1.0442:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.5872:      2.5050:      2.2140:      0.2910:      0.0958:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      1.4417:      2.5050:      2.0169:      0.4881:      0.0325:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :     -1.9784:      2.5050:      1.8026:      0.7024:      4.0323:     NO      : 336
+:C1=C(C=C(C(=C1[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C3=C(C=C(C(=C3[N+](=O)[O-])C4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]~:     -9.7985:      1.6020:      1.3126:      0.2894:     10.1159:     NO      : 346
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      2.9617:      1.7480:      2.1122:     -0.3642:      6.1023:     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-]                                                            :     -2.3735:      1.5190:      1.7779:     -0.2589:      4.1120:     NO      : 352
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -1.5369:      1.5680:      1.8303:     -0.2623:      0.0861:     YES     : 358
+:[O-][N+](=O)C1=C[N](=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      0.3232:      1.6630:      1.9468:     -0.2838:      1.0827:     YES     : 359
+:C[N]1=C(C(=C(N1)[N+](=O)[O-])Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :      2.4577:      2.4380:      2.0806:      0.3574:      1.0888:     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-]                                                                                       :     -0.4001:      2.1730:      1.9015:      0.2715:      4.1278:     NO      : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -0.3763:      1.4310:      1.9030:     -0.4720:      2.0252:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -0.2571:      1.1140:      1.9105:     -0.7965:      5.0441:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.6604:      2.4970:      1.8852:      0.6118:      1.0914:     YES     : 380
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :     -1.2823:      1.3980:      1.8462:     -0.4482:      0.0385:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -0.7409:      1.7160:      1.8802:     -0.1642:      0.0588:     YES     : 388
+:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      5.0477:      2.3010:      2.2429:      0.0581:      0.0949:     YES     : 390
+:[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-]                                                                                                       :      0.7580:      1.5440:      1.9741:     -0.4301:      3.1422:     NO      : 395
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :     -0.1790:      1.5560:      1.9154:     -0.3594:      0.0951:     YES     : 413
+:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :     -1.7239:      1.5190:      1.8186:     -0.2996:      0.0547:     YES     : 423
+:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      4.2574:      2.2600:      2.1934:      0.0666:      3.0658:     NO      : 425
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      1.3331:      2.2300:      2.0101:      0.2199:      0.0719:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -2.8667:      2.1300:      1.7469:      0.3831:      3.0480:     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-]                                                                                                         :     -0.6786:      1.5680:      1.8841:     -0.3161:      3.1356:     NO      : 432
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -3.8169:      1.4620:      1.6874:     -0.2254:      1.0471:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      0.3186:      2.1990:      1.9465:      0.2525:      3.0419:     NO      : 441
-:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -7.0684:      1.5440:      1.4837:      0.0603:      1.1210:     YES     : 9
-: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-]                                                                                                       :      2.1779:      1.5440:      2.0631:     -0.5191:      0.1426:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :     -3.1246:      1.3980:      1.7308:     -0.3328:      0.0334:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -1.0917:      1.2790:      1.8582:     -0.5792:      2.0549:     YES     : 13
-:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -6.5121:      1.2300:      1.5185:     -0.2885:      0.0513:     YES     : 14
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -4.1901:      1.3010:      1.6640:     -0.3630:      2.0255:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -3.3884:      1.1140:      1.7143:     -0.6003:      4.0368:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -5.4141:      1.0790:      1.5873:     -0.5083:      1.0490:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :     -8.4505:      0.8450:      1.3971:     -0.5521:      1.0467:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -8.1734:      0.7780:      1.4144:     -0.6364:      0.0240:     YES     : 34
-:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -1.8770:      1.8980:      1.8090:      0.0890:      0.0330:     YES     : 43
-:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -2.6211:      1.5440:      1.7623:     -0.2183:      0.0535:     YES     : 54
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -3.4897:      1.5050:      1.7079:     -0.2029:      0.0581:     YES     : 58
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -2.4308:      1.4620:      1.7743:     -0.3123:      0.0562:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -1.6693:      1.4150:      1.8220:     -0.4070:      0.0447:     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                                                                                                                                :     -4.1256:      1.3220:      1.6681:     -0.3461:      0.0649:     YES     : 69
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -8.0764:      1.2790:      1.4205:     -0.1415:      4.0552:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -5.7061:      1.2790:      1.5690:     -0.2900:      0.0442:     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                                                                                                                                :     -4.2343:      1.2550:      1.6613:     -0.4063:      0.0665:     YES     : 76
-:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :     -9.3912:      1.2300:      1.3381:     -0.1081:      0.0326:     YES     : 77
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -7.8687:      1.1760:      1.4335:     -0.2575:      0.0578:     YES     : 86
-:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :     -9.2026:      1.1460:      1.3499:     -0.2039:      0.0537:     YES     : 87
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -4.4762:      1.0410:      1.6461:     -0.6051:      0.0621:     YES     : 100
-: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                                                                                                                          :    -17.7433:      1.0000:      0.8148:      0.1852:      0.0862:     YES     : 103
-: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-]                                                                                                          :    -16.7510:      0.7780:      0.8769:     -0.0989:      0.0428:     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                                                                                                                                                :    -14.3754:      0.7780:      1.0258:     -0.2478:      0.0620:     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                                                                                                                                      :    -19.1079:      0.6990:      0.7293:     -0.0303:      0.0732:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      3.8452:      2.3800:      2.1675:      0.2125:      3.0515:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :      2.2312:      2.3560:      2.0664:      0.2896:      0.0517:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -3.3695:      2.1790:      1.7154:      0.4636:      0.0521:     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                                                                                                                                              :     -4.0501:      2.0530:      1.6728:      0.3802:      0.0697:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -1.0061:      2.0490:      1.8635:      0.1855:      0.0367:     YES     : 123
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -3.5390:      1.8570:      1.7048:      0.1522:      0.0542:     YES     : 131
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CC(N(=O)=O)(C)N(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                     :     -0.7260:      1.8570:      1.8811:     -0.0241:      0.0772:     YES     : 132
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :     -4.3297:      1.6990:      1.6553:      0.0437:      0.0871:     YES     : 138
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.5270:      1.3220:      1.7056:     -0.3836:      0.0849:     YES     : 157
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -12.2815:      1.2300:      1.1570:      0.0730:      0.0611:     YES     : 163
-:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -12.1426:      1.2300:      1.1657:      0.0643:      0.0554:     YES     : 164
-:C(=C\C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -17.8907:      1.1460:      0.8055:      0.3405:      6.0391:     NO      : 169
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -11.7543:      1.1140:      1.1900:     -0.0760:      0.0640:     YES     : 170
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :     -7.4621:      1.1140:      1.4590:     -0.3450:      0.0843:     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                                                                                                                                                 :    -15.2209:      0.9030:      0.9728:     -0.0698:      0.0563:     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                                                                                                                       :    -16.3882:      0.7780:      0.8997:     -0.1217:      0.0863:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.0925:      2.4970:      1.9208:      0.5762:      0.0911:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      2.4111:      2.4640:      2.0777:      0.3863:      0.0332:     YES     : 180
-:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      6.7988:      2.3800:      2.3526:      0.0274:      0.1427:     YES     : 182
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -3.3512:      2.2740:      1.7166:      0.5574:      9.0586:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -2.1433:      2.1900:      1.7923:      0.3977:      0.0441:     YES     : 189
-:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :      2.7472:      2.1400:      2.0987:      0.0413:      0.2021:     YES     : 192
-:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -1.0763:      1.5680:      1.8591:     -0.2911:      0.0811:     YES     : 214
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.0883:      1.4910:      1.8584:     -0.3674:      9.0897:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -1.3869:      1.4620:      1.8397:     -0.3777:      2.0383:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :      1.4220:      1.4310:      2.0157:     -0.5847:      2.0431:     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-]                                                                                                          :     -3.3677:      1.3010:      1.7156:     -0.4146:      2.1254:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -0.9819:      1.1140:      1.8651:     -0.7511:      5.0695:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      2.1558:      2.6900:      2.0617:      0.6283:      0.0754:     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-]                                      :      4.5469:      2.3030:      2.2115:      0.0915:      0.2040:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -1.9331:      2.2810:      1.8054:      0.4756:      0.0621:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :      1.6878:      2.2480:      2.0323:      0.2157:      0.0664:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      1.6886:      2.2410:      2.0324:      0.2086:      0.0568:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      2.2803:      2.2040:      2.0695:      0.1345:      0.0622:     YES     : 238
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      5.9835:      2.1550:      2.3015:     -0.1465:      0.1174:     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                                                                                                                                        :      3.8515:      2.1210:      2.1679:     -0.0469:      0.1360:     YES     : 244
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -1.5145:      2.0370:      1.8317:      0.2053:      0.0628:     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-]             :     -8.1114:      1.9490:      1.4183:      0.5307:      0.1966:     YES     : 257
-:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -0.2836:      1.6230:      1.9088:     -0.2858:      6.0528:     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-]                                                                   :     -1.3101:      1.5190:      1.8445:     -0.3255:     12.1555:     NO      : 296
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -4.1256:      1.4310:      1.6681:     -0.2371:      0.0632:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -4.1162:      1.4310:      1.6687:     -0.2377:      1.0607:     YES     : 299
-:c1(c(c(c(c(c1c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                               :    -11.0972:      1.3010:      1.2312:      0.0698:      0.1192:     YES     : 301
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -3.6120:      1.2790:      1.7002:     -0.4212:      0.0537:     YES     : 303
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :     -7.7301:      1.2550:      1.4422:     -0.1872:      0.0580:     YES     : 304
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :    -11.0253:      1.0790:      1.2357:     -0.1567:      0.0793:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :    -10.6508:      1.0410:      1.2592:     -0.2182:      0.0553:     YES     : 308
-:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -17.0033:      1.1140:      0.8611:      0.2529:      0.0166:     YES     : 309
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -3.0709:      2.1000:      1.7342:      0.3658:      0.0190:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      2.3343:      2.2830:      2.0729:      0.2101:      0.0393:     YES     : 317
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.8133:      2.5050:      1.9775:      0.5275:      1.0580:     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-]                                                                                         :      6.7900:      2.5050:      2.3521:      0.1529:     10.1451:     NO      : 341
-:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -7.2605:      1.6990:      1.4716:      0.2274:     15.0440:     NO      : 343
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :     -0.4893:      2.2810:      1.8959:      0.3851:      0.0346:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      3.4205:      1.5050:      2.1409:     -0.6359:      0.0381:     YES     : 348
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -7.2225:      1.3010:      1.4740:     -0.1730:      0.0320:     YES     : 350
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      3.7595:      2.4940:      2.1622:      0.3318:      1.0784:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      2.7545:      2.4970:      2.0992:      0.3978:      2.0716:     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-]                                                                                                :     -0.8712:      1.3010:      1.8720:     -0.5710:      5.0870:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      4.8252:      2.4640:      2.2289:      0.2351:      0.0295:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -7.3780:      2.1900:      1.4643:      0.7257:      1.0416:     YES     : 376
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      4.9061:      2.3620:      2.2340:      0.1280:      0.0959:     YES     : 381
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      2.4501:      2.3800:      2.0801:      0.2999:      3.1413:     NO      : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :     -0.2031:      1.7480:      1.9139:     -0.1659:      0.0610:     YES     : 387
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -1.8994:      1.5440:      1.8076:     -0.2636:      3.1202:     NO      : 394
-: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-]                                                                                           :     -0.8279:      1.6020:      1.8747:     -0.2727:      9.1841:     NO      : 398
-:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :    -10.6181:      1.2300:      1.2612:     -0.0312:      0.0288:     YES     : 405
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -2.2587:      1.4620:      1.7850:     -0.3230:      3.0311:     NO      : 410
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      0.8060:      2.3400:      1.9771:      0.3629:      0.0690:     YES     : 427
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                         :     -7.0770:      1.5680:      1.4831:      0.0849:      6.0521:     NO      : 431
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      1.1821:      1.4770:      2.0007:     -0.5237:      3.0687:     NO      : 434
-:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -6.5917:      1.4770:      1.5135:     -0.0365:      3.0380:     NO      : 437
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -5.7010:      1.4910:      1.5694:     -0.0784:      1.0826:     YES     : 440
#:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      1.6118:      1.7480:      2.0276:     -0.2796:      0.0893:     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-]                                                                                             :     -2.8500:      1.5800:      1.7480:     -0.1680:      3.1881:     NO      : 7
#:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                                           :      2.7188:      1.6990:      2.0969:     -0.3979:      0.0769:     YES     : 24
#:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -5.1799:      2.0000:      1.6020:      0.3980:      0.0466:     YES     : 39
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -5.9890:      1.7850:      1.5513:      0.2337:      0.0479:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :     -3.7715:      1.7240:      1.6903:      0.0337:      0.0653:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -0.5916:      1.6720:      1.8895:     -0.2175:      0.0591:     YES     : 48
#:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :     -2.0263:      1.5910:      1.7996:     -0.2086:      0.0451:     YES     : 51
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -4.2392:      1.5440:      1.6609:     -0.1169:      0.0324:     YES     : 56
#: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                                                                                                                       :     -9.7244:      1.4620:      1.3172:      0.1448:      0.0905:     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                                                                                                                                                :     -8.3534:      1.3980:      1.4031:     -0.0051:      0.0618:     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                                                                                                             :    -13.3908:      1.2790:      1.0875:      0.1915:      0.1073:     YES     : 72
#: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-]                                               :    -20.2203:      1.2790:      0.6596:      0.6194:      0.0813:     YES     : 73
#:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -7.5521:      1.2300:      1.4534:     -0.2234:      0.0580:     YES     : 80
#: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-]                                                                              :    -14.6878:      1.2040:      1.0062:      0.1978:      3.0624:     NO      : 81
#:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -7.4149:      1.2040:      1.4620:     -0.2580:      0.0632:     YES     : 82
#: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-]                                                                                                :    -16.1638:      1.1460:      0.9137:      0.2323:      0.0497:     YES     : 88
#: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                                                                                                                 :    -18.1351:      1.1140:      0.7902:      0.3238:      0.0994:     YES     : 91
#: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                                                                                                                            :     -9.5861:      1.1140:      1.3259:     -0.2119:      0.0859:     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-]          :    -24.8065:      1.1140:      0.3722:      0.7418:      0.1023:     YES     : 93
#: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                                                                                                                         :    -14.7311:      1.0790:      1.0035:      0.0755:      0.0914:     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                                                                                                    :    -17.0848:      1.0790:      0.8560:      0.2230:      0.1050:     YES     : 95
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      1.7013:      2.0210:      2.0332:     -0.0122:      0.0605:     YES     : 126
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -3.8751:      1.8630:      1.6838:      0.1792:      0.0814:     YES     : 130
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -1.5029:      1.7480:      1.8324:     -0.0844:      0.0492:     YES     : 137
#:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :    -11.0552:      1.6530:      1.2338:      0.4192:      0.0638:     YES     : 140
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -0.5747:      1.6020:      1.8906:     -0.2886:      0.0360:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -5.0897:      1.5310:      1.6077:     -0.0767:      0.0570:     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                                                                                                                                              :     -6.8807:      1.4770:      1.4954:     -0.0184:      0.0598:     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                                                                                                                                              :    -12.6576:      1.3800:      1.1334:      0.2466:      0.0677:     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-]                                                                                                                 :    -13.1077:      1.3800:      1.1052:      0.2748:      0.0659:     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                                                                                                                :    -16.0221:      1.2790:      0.9226:      0.3564:      0.0422:     YES     : 158
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.6856:      1.2550:      1.3823:     -0.1273:      0.0591:     YES     : 161
#:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -19.0884:      1.2300:      0.7305:      0.4995:      6.0285:     NO      : 165
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      5.1881:      2.0790:      2.2517:     -0.1727:      2.0916:     YES     : 194
#:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -0.4475:      2.0490:      1.8985:      0.1505:      0.0916:     YES     : 196
#:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -1.9515:      1.9820:      1.8043:      0.1777:      1.0932:     YES     : 199
#:o1nc(nc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                        :      4.7900:      1.9780:      2.2267:     -0.2487:      2.1348:     YES     : 200
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -4.6792:      1.8330:      1.6334:      0.1996:      0.0404:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :      0.4968:      1.7780:      1.9577:     -0.1797:      2.0905:     YES     : 207
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.7908:      1.7400:      1.6890:      0.0510:      0.0419:     YES     : 210
#:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      4.3498:      1.6990:      2.1991:     -0.5001:     20.0661:     NO      : 211
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -4.4898:      1.6630:      1.6452:      0.0178:      0.0856:     YES     : 213
#:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -2.5491:      1.5440:      1.7668:     -0.2228:      0.0553:     YES     : 215
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      7.2531:      2.0410:      2.3811:     -0.3401:      0.0575:     YES     : 247
#:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :      0.1973:      2.0290:      1.9389:      0.0901:      0.0509:     YES     : 249
#:N1(C=CC=NC1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     11.2872:      2.0250:      2.6338:     -0.6088:      0.1249:     YES     : 250
#:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :      0.5052:      2.0000:      1.9582:      0.0418:      0.0590:     YES     : 251
#:c1(ccc(c2c1c(ccc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      0.5742:      2.0000:      1.9626:      0.0374:      0.0843:     YES     : 252
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      0.1976:      1.9540:      1.9390:      0.0150:      0.0646:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -2.0417:      1.9400:      1.7986:      0.1414:      0.0599:     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                                                                                                                                             :     -0.4224:      1.9290:      1.9001:      0.0289:      0.1184:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      3.7061:      1.8980:      2.1588:     -0.2608:      0.0633:     YES     : 262
#:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      6.3426:      1.8860:      2.3240:     -0.4380:      1.0646:     YES     : 263
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      0.8817:      1.8750:      1.9818:     -0.1068:      5.0650:     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-]                                                                             :     -2.5507:      1.7710:      1.7667:      0.0043:      0.1418:     YES     : 269
#:c1nc(c(c(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -0.9464:      1.7630:      1.8673:     -0.1043:      0.1462:     YES     : 270
#:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -1.1373:      1.7630:      1.8553:     -0.0923:      0.1416:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :      0.5060:      1.7480:      1.9583:     -0.2103:      0.0494:     YES     : 273
#:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      2.7013:      1.7320:      2.0958:     -0.3638:      0.0967:     YES     : 274
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      0.5688:      1.7160:      1.9622:     -0.2462:      0.0530:     YES     : 276
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      1.2775:      1.6810:      2.0066:     -0.3256:      0.1227:     YES     : 278
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -2.4294:      1.6720:      1.7743:     -0.1023:      0.0611:     YES     : 279
#:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      1.6304:      1.6430:      2.0287:     -0.3857:      2.0604:     YES     : 280
#:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :     -2.0914:      1.6330:      1.7955:     -0.1625:      0.0598:     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                                                                                                                                         :     -2.4969:      1.6020:      1.7701:     -0.1681:      1.1191:     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-]             :     -8.1114:      1.6020:      1.4183:      0.1837:      0.1966:     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-]                                                                                                                :     -1.6168:      1.5910:      1.8253:     -0.2343:      0.0996:     YES     : 290
#:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -2.4799:      1.5910:      1.7712:     -0.1802:      6.0976:     NO      : 291
#: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-]                                                                                                      :     -3.6516:      1.7320:      1.6978:      0.0342:      7.0679:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -2.6245:      1.8060:      1.7621:      0.0439:      1.0468:     YES     : 320
#:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      0.1730:      1.6720:      1.9374:     -0.2654:      0.0513:     YES     : 321
#:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -2.6675:      1.7480:      1.7594:     -0.0114:      4.0740:     NO      : 324
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :     -0.7821:      1.8860:      1.8776:      0.0084:      3.0380:     NO      : 331
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.6908:      2.0000:      2.0325:     -0.0325:      1.0839:     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-]                                                                                                          :     -5.2078:      1.6810:      1.6003:      0.0807:      1.0689:     YES     : 345
#:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -4.9841:      1.8330:      1.6143:      0.2187:      0.0327:     YES     : 356
#:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      3.7595:      2.2070:      2.1622:      0.0448:      1.0784:     YES     : 361
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      1.7779:      2.0490:      2.0380:      0.0110:      0.0969:     YES     : 363
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      4.8463:      2.0790:      2.2303:     -0.1513:      3.0872:     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-]                                                                                                :     -3.7119:      1.8510:      1.6940:      0.1570:      6.0850:     NO      : 373
#:[O-][N+](=O)c1cc(c(Nc2onc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      3.5231:      1.9780:      2.1473:     -0.1693:      6.1354:     NO      : 374
#:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :      1.2121:      2.1850:      2.0025:      0.1825:      0.0614:     YES     : 377
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.9296:      1.8330:      1.9848:     -0.1518:      0.0992:     YES     : 379
#:[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-]                                                              :     -6.8285:      2.1400:      1.4987:      0.6413:     12.1306:     NO      : 384
#:[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-]                                                                                     :     -3.4793:      1.9780:      1.7086:      0.2694:     16.1620:     NO      : 396
#:[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-]                                                                                      :      0.8203:      1.7630:      1.9780:     -0.2150:      4.1265:     NO      : 400
#:[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-]                                                                                                      :     -1.0421:      2.0250:      1.8613:      0.1637:      3.1223:     NO      : 401
#:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :     -1.0302:      2.0410:      1.8620:      0.1790:      0.0175:     YES     : 403
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -4.6449:      1.6230:      1.6355:     -0.0125:      0.0270:     YES     : 406
#:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -17.8927:      1.2790:      0.8054:      0.4736:      0.0716:     YES     : 409
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -0.7288:      1.8200:      1.8809:     -0.0609:      1.0552:     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-]                                                                                                         :    -14.5102:      1.2550:      1.0174:      0.2376:      0.0459:     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-]                                                                                                     :     -1.1203:      1.7850:      1.8564:     -0.0714:      3.1511:     NO      : 417
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -2.2356:      1.8690:      1.7865:      0.0825:      1.0576:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      3.1777:      1.9680:      2.1257:     -0.1577:      9.0629:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.8897:      1.9490:      1.8082:      0.1408:      1.0532:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -4.0918:      1.6990:      1.6702:      0.0288:      3.0433:     NO      : 435
#:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -4.9459:      2.0210:      1.6167:      0.4043:      8.0790:     NO      : 436
#:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -6.5838:      1.6230:      1.5140:      0.1090:      1.1012:     YES     : 438
