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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =44

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

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

CORRELATION BALANCE is used

Sk are used
SSk are used




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

Defect of Split = 64.08

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.83796 c1=   0.03617
InvTraining set: c0=   1.78781 c1=   0.04685
Calibration set: c0=   1.75849 c1=   0.02853

Slope and intesept calculated with training set give the model:

Endpoint =   1.8379551 ( 0.0041119) +    0.0361717 ( 0.0004683) * 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
                                 :  0.3712:  0.4108:  0.5327
                                1:  0.0008:  0.0001:  0.0032
                                2:  0.0239:  0.0421:  0.0000
                                3:  0.0066:  0.0000:  0.0051
                                4:  0.0004:  0.0024:  0.0121
                                5:  0.0064:  0.0000:  0.0467
                                6:  0.0198:  0.0241:  0.0159
                                7:  0.0003:  0.0061:  0.0119
                                8:  0.0144:  0.0008:  0.0198
                                9:  0.0287:  0.0012:  0.0104
                               10:  0.0301:  0.0020:  0.0193
Rr2, i.e. average randomized R   :  0.0131:  0.0079:  0.0144
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3646:  0.4069:  0.5254:

 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          =    0.5327
r02         =    0.3890
rr02        =    0.5054
(r2-r02)/r2 =    0.2697 should be < 0.1 [1]
(r2-rr02)/r2=    0.0512 should be < 0.1 [1]
k           =    1.0207 should be 0.85 <  k < 1.15 [1]
kk          =    0.9651 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3308 should be > 0.5 [2]

n           =     100
r2          =    0.5327
r02         =    0.5054
rr02        =    0.3890
(r2-r02)/r2 =    0.0512 should be < 0.1 [1]
(r2-rr02)/r2=    0.2697 should be < 0.1 [1]
k           =    0.9651 should be 0.85 <  k < 1.15 [1]
kk          =    1.0207 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4447 should be > 0.5 [2]

Average Rm2 = 0.3877 should be larger 0.5 [3]
Delta Rm2 = 0.1139 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.3712: 0.5414: 0.5416: 0.7612: 0.3462: 0.0435:       :       :       :       :   0.395:   0.350:       59
       P: 100: 0.4108: 0.5012: 0.5582: 0.7418: 0.3895:-0.2238:       :       :       :       :   0.398:   0.347:       68
       C: 100: 0.5327: 0.7154: 0.7272: 0.7528: 0.5145: 0.0538: 0.4884: 0.4628: 0.8147: 0.3877:   0.215:   0.172:      112

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 ] =       2.4056
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      1.6604:      1.6020:      1.8980:     -0.2960:      1.1033:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      7.7505:      1.5560:      2.1183:     -0.5623:      0.0482:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -3.2244:      1.2300:      1.7213:     -0.4913:      0.0481:     YES     : 14
+: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-]                                                                                                             :     -0.7462:      1.6330:      1.8110:     -0.1780:      0.0475:     YES     : 25
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -5.1375:      1.3220:      1.6521:     -0.3301:      1.0350:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -5.1751:      1.3010:      1.6508:     -0.3498:      0.0398:     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                                                                                                                                                    :     -6.2108:      1.0000:      1.6133:     -0.6133:      1.0538:     YES     : 32
+:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -4.0949:      2.0000:      1.6898:      0.3102:      0.0413:     YES     : 39
+:N(CCOC)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                        :     -5.4707:      1.6230:      1.6401:     -0.0171:      0.0401:     YES     : 50
+:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :     -5.1900:      1.5910:      1.6502:     -0.0592:      0.0344:     YES     : 51
+:N(N(=O)=O)(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                 :    -16.8355:      1.4620:      1.2290:      0.2330:      0.0652:     YES     : 61
+: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                                                                                 :    -25.9104:      1.3620:      0.9007:      0.4613:      0.0969:     YES     : 66
+: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-]                                               :    -23.2421:      1.2790:      0.9972:      0.2818:      0.0582:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -6.1872:      1.2300:      1.6142:     -0.3842:      0.0383:     YES     : 78
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -11.8302:      1.2040:      1.4100:     -0.2060:      0.0511:     YES     : 82
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -6.9752:      1.1140:      1.5856:     -0.4716:      0.0272:     YES     : 90
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -15.0655:      1.1140:      1.2930:     -0.1790:      0.0675:     YES     : 92
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :     -9.4161:      1.0410:      1.4974:     -0.4564:      4.0479:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :    -12.1610:      1.0410:      1.3981:     -0.3571:      3.0190:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -8.8694:      1.0410:      1.5171:     -0.4761:      0.0410:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :    -10.4227:      0.9540:      1.4609:     -0.5069:      0.0290:     YES     : 104
+:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                            :    -16.1921:      0.9540:      1.2523:     -0.2983:      0.0573:     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                                                                                                                           :    -19.0101:      0.9540:      1.1503:     -0.1963:      0.0643:     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                                                                                                                                                 :    -18.1685:      0.6990:      1.1808:     -0.4818:      0.0469:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -4.3874:      2.4770:      1.6793:      0.7977:      0.0427:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :     -1.2839:      2.4460:      1.7915:      0.6545:      0.0412:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :      2.3219:      2.3300:      1.9219:      0.4081:      0.0459:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -7.5104:      2.1400:      1.5663:      0.5737:      0.0464:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -3.3868:      2.0970:      1.7154:      0.3816:      0.0237:     YES     : 120
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -1.6103:      2.0410:      1.7797:      0.2613:      0.0195:     YES     : 124
+: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                                                                                                                        :    -19.2247:      1.8330:      1.1426:      0.6904:      0.0691:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :    -11.4378:      1.7780:      1.4242:      0.3538:      5.0226:     NO      : 136
+:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -9.0497:      1.6530:      1.5106:      0.1424:      0.0285:     YES     : 140
+: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                                                                                :    -24.5489:      1.5050:      0.9500:      0.5550:      0.0974:     YES     : 144
+:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :    -12.7265:      1.3620:      1.3776:     -0.0156:      0.0515:     YES     : 156
+: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                                                                                                                :    -10.8851:      1.2790:      1.4442:     -0.1652:      0.0285:     YES     : 158
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -12.4415:      1.2550:      1.3879:     -0.1329:      0.0469:     YES     : 161
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -5.9608:      1.2550:      1.6223:     -0.3673:      0.0261:     YES     : 162
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -12.3345:      1.1760:      1.3918:     -0.2158:      0.0519:     YES     : 167
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -19.7811:      0.8450:      1.1224:     -0.2774:      3.0191:     NO      : 174
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      9.5929:      2.3800:      2.1849:      0.1951:      0.0651:     YES     : 182
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      8.0124:      2.3620:      2.1278:      0.2342:      0.0465:     YES     : 183
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -1.5901:      2.1990:      1.7804:      0.4186:      0.0308:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -0.4617:      2.1900:      1.8213:      0.3687:      0.0354:     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-]                                                                                         :      2.4471:      2.1730:      1.9265:      0.2465:      0.0576:     YES     : 191
+:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :      1.5112:      2.0720:      1.8926:      0.1794:      0.0422:     YES     : 195
+:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -1.7246:      1.9820:      1.7756:      0.2064:      1.0475:     YES     : 199
+: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-]      :     -4.1802:      1.4310:      1.6868:     -0.2558:      2.0996:     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-]                                                                      :      1.3486:      1.1140:      1.8867:     -0.7727:      2.0715:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      3.0029:      2.5050:      1.9466:      0.5584:      0.0322:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      4.9076:      2.4970:      2.0155:      0.4815:      0.0333:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      3.6523:      2.4710:      1.9701:      0.5009:      0.0193:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      3.4370:      2.4000:      1.9623:      0.4377:      1.0336:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      5.3522:      2.3780:      2.0316:      0.3464:      0.0332:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      2.2459:      2.2830:      1.9192:      0.3638:      0.0265:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      0.8399:      2.2790:      1.8683:      0.4107:      0.0304:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      1.1703:      2.2410:      1.8803:      0.3607:      0.0201:     YES     : 236
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      7.9287:      2.1550:      2.1247:      0.0303:      0.0455:     YES     : 239
+: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-]                                                                                                           :     -1.2411:      2.1210:      1.7931:      0.3279:      0.0365:     YES     : 243
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :      1.0727:      2.0370:      1.8768:      0.1602:      0.0261:     YES     : 248
+:N(=N\c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                        :     -0.2601:      1.7480:      1.8285:     -0.0805:      6.0428:     NO      : 272
+:c1(c2c(c(c(cc2N(=O)=O)N(=O)=O)C)N(=O)=O)c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      5.0542:      1.7240:      2.0208:     -0.2968:      0.0610:     YES     : 275
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      5.0731:      1.6810:      2.0215:     -0.3405:      0.0561:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      2.4619:      1.6430:      1.9270:     -0.2840:      2.0264:     YES     : 280
+:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -0.6041:      1.6230:      1.8161:     -0.1931:      6.0228:     NO      : 283
+: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-]                                                                                                            :     -4.2117:      1.5910:      1.6856:     -0.0946:      6.0345:     NO      : 291
+: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-]                                                                   :      2.0873:      1.5190:      1.9135:     -0.3945:     12.0643:     NO      : 296
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -0.4946:      1.5050:      1.8201:     -0.3151:      0.0240:     YES     : 297
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -2.1739:      1.3010:      1.7593:     -0.4583:      1.0143:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :      2.7240:      1.1760:      1.9365:     -0.7605:      0.0402:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -1.8957:      1.5310:      1.7694:     -0.2384:      0.0129:     YES     : 312
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -1.9843:      2.4640:      1.7662:      0.6978:      0.0275:     YES     : 318
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.8290:      2.5050:      1.8679:      0.6371:      1.0124:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      8.5993:      2.5050:      2.1490:      0.3560:      0.0435:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      5.0865:      2.5050:      2.0219:      0.4831:      0.0323:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      1.2411:      2.5050:      1.8828:      0.6222:      4.0169:     NO      : 336
+:[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-]                                                                                         :     18.9161:      2.5050:      2.5222:     -0.0172:     10.0869:     NO      : 341
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      9.0475:      1.7480:      2.1652:     -0.4172:      6.0504:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      9.0727:      1.5680:      2.1661:     -0.5981:      0.0405:     YES     : 358
+:[O-][N+](=O)C1=C[N](=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      1.8520:      1.6630:      1.9049:     -0.2419:      1.0445:     YES     : 359
+:C[N]1=C(C(=C(N1)[N+](=O)[O-])Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :      4.1788:      2.4380:      1.9891:      0.4489:      1.0538:     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-]                                                                                       :     -0.4695:      2.1730:      1.8210:      0.3520:      1.0779:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -2.0429:      1.4310:      1.7641:     -0.3331:      2.0274:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :      1.5483:      1.1140:      1.8940:     -0.7800:      5.0452:     NO      : 369
+:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :      5.8329:      2.1850:      2.0489:      0.1361:      0.0733:     YES     : 377
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      5.5272:      2.4970:      2.0379:      0.4591:      1.0478:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :      2.6569:      2.1400:      1.9341:      0.2059:      9.0919:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      0.0074:      1.3980:      1.8382:     -0.4402:      0.0411:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      2.6363:      1.7160:      1.9333:     -0.2173:      0.0693:     YES     : 388
+:[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-]                                                                                                       :      4.2256:      1.5440:      1.9908:     -0.4468:      0.0817:     YES     : 395
+:[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-]                                                                                     :      8.6285:      1.9780:      2.1501:     -0.1721:     14.0904:     NO      : 396
+:CNNN(c1ccc2NNN(c2c1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c4c(cc(c(N)c4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -4.1690:      1.6020:      1.6872:     -0.0852:      6.1009:     NO      : 398
+:CC[C](N(C(=O)N)[C](CC)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -20.6559:      1.2790:      1.0908:      0.1882:      2.0283:     YES     : 404
+:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :     -2.4080:      2.0000:      1.7509:      0.2491:      0.0450:     YES     : 411
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      7.0402:      1.5560:      2.0926:     -0.5366:      0.0612:     YES     : 413
+:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      6.0600:      2.2600:      2.0572:      0.2028:      3.0280:     NO      : 425
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      4.3608:      2.2300:      1.9957:      0.2343:      0.0280:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -1.1727:      2.1300:      1.7955:      0.3345:      3.0140:     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-]                                                                                                         :      2.2178:      1.5680:      1.9182:     -0.3502:      0.0685:     YES     : 432
+:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :      0.1158:      1.4770:      1.8421:     -0.3651:      3.0341:     NO      : 437
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -2.7458:      1.4620:      1.7386:     -0.2766:      1.0381:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      1.4628:      2.1990:      1.8909:      0.3081:      3.0184:     NO      : 441
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :      0.5298:      1.6020:      1.8571:     -0.2551:      0.0612:     YES     : 4
-:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                             :     -2.0981:      1.5800:      1.7621:     -0.1821:      1.1059:     YES     : 7
-:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -4.8960:      1.5440:      1.6609:     -0.1169:      1.0605:     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-]                                                                                                       :      3.9447:      1.5440:      1.9806:     -0.4366:      0.0590:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :      3.0563:      1.3980:      1.9485:     -0.5505:      0.0245:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -2.1690:      1.2790:      1.7595:     -0.4805:      2.0220:     YES     : 13
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -3.5724:      1.3010:      1.7087:     -0.4077:      2.0215:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -0.2064:      1.1140:      1.8305:     -0.7165:      4.0343:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :    -10.8092:      1.0790:      1.4470:     -0.3680:      1.0399:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :    -10.8840:      0.8450:      1.4443:     -0.5993:      1.0383:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -7.3598:      0.7780:      1.5717:     -0.7937:      0.0167:     YES     : 34
-: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                                                                                                                :     -8.8863:      2.1400:      1.5165:      0.6235:      0.0823:     YES     : 37
-:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -1.3342:      1.8980:      1.7897:      0.1083:      0.0257:     YES     : 43
-:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)C(=O)N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C                                                                                                                                         :     -8.4664:      1.5680:      1.5317:      0.0363:      0.0603:     YES     : 53
-:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -5.7733:      1.5440:      1.6291:     -0.0851:      0.0417:     YES     : 54
-:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -8.6678:      1.5440:      1.5244:      0.0196:      0.0387:     YES     : 55
-:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -4.4094:      1.5310:      1.6785:     -0.1475:      0.0229:     YES     : 57
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :      0.3997:      1.4620:      1.8524:     -0.3904:      0.0446:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -2.1941:      1.4150:      1.7586:     -0.3436:      0.0346:     YES     : 63
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -6.7203:      1.2790:      1.5949:     -0.3159:      4.0439:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -8.7155:      1.2790:      1.5227:     -0.2437:      0.0344:     YES     : 74
-:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -12.3473:      1.2300:      1.3913:     -0.1613:      0.0453:     YES     : 80
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :    -10.6862:      1.1760:      1.4514:     -0.2754:      0.0464:     YES     : 86
-: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-]          :    -21.8996:      1.1140:      1.0458:      0.0682:      0.0726:     YES     : 93
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -2.8624:      1.0410:      1.7344:     -0.6934:      0.0477:     YES     : 100
-:N1(C(CCC1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :    -18.8639:      0.7780:      1.1556:     -0.3776:      0.0318:     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                                                                                                                                                :    -18.0938:      0.7780:      1.1835:     -0.4055:      0.0485:     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                                                                                                                                      :    -19.0237:      0.6990:      1.1498:     -0.4508:      0.0568:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -8.5542:      2.3800:      1.5285:      0.8515:      3.0373:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -0.8415:      2.3560:      1.8075:      0.5485:      0.0454:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -9.3642:      2.1790:      1.4992:      0.6798:      0.0440:     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                                                                                                                                              :     -8.9544:      2.0530:      1.5141:      0.5389:      0.0539:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :      0.4057:      2.0490:      1.8526:      0.1964:      0.0296:     YES     : 123
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :      2.2400:      2.0410:      1.9190:      0.1220:      0.0317:     YES     : 125
-:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -4.9219:      1.6020:      1.6599:     -0.0579:      0.0293:     YES     : 141
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -2.8782:      1.4910:      1.7338:     -0.2428:      0.0386:     YES     : 145
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :     -2.8035:      1.4910:      1.7365:     -0.2455:      0.0403:     YES     : 146
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.8669:      1.3220:      1.6981:     -0.3761:      0.0450:     YES     : 157
-:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -13.5466:      1.2040:      1.3480:     -0.1440:      0.0496:     YES     : 166
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -11.6638:      1.1140:      1.4161:     -0.3021:      0.0503:     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                                                                                                                                                   :     -6.2855:      1.1140:      1.6106:     -0.4966:      0.0430:     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                                                                                                                                                 :    -15.2488:      0.9030:      1.2864:     -0.3834:      0.0443:     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                                                                                                                       :    -19.0702:      0.7780:      1.1482:     -0.3702:      0.0745:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      3.7036:      2.4970:      1.9719:      0.5251:      0.0495:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      7.5477:      2.4640:      2.1110:      0.3530:      0.0184:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :      1.1263:      2.2740:      1.8787:      0.3953:      9.0437:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :      0.8924:      2.1900:      1.8702:      0.3198:      0.0276:     YES     : 189
-:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      8.0647:      2.1850:      2.1297:      0.0553:      0.0453:     YES     : 190
-: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-]                                                                   :      0.6357:      2.1400:      1.8609:      0.2791:      0.0974:     YES     : 192
-:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      0.4988:      2.0490:      1.8560:      0.1930:      0.0352:     YES     : 196
-:c1(nc([nH]c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      2.8846:      2.0210:      1.9423:      0.0787:      0.0184:     YES     : 197
-:c1(=O)c2c(c(=O)c3c1nn(n3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn(n2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                   :      1.8065:      1.9780:      1.9033:      0.0747:      1.1043:     YES     : 201
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :     11.4550:      1.6990:      2.2523:     -0.5533:     18.0383:     NO      : 211
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :      3.7000:      1.4910:      1.9718:     -0.4808:      9.0431:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.9182:      1.4620:      1.7324:     -0.2704:      2.0161:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :      0.8314:      1.4310:      1.8680:     -0.4370:      2.0236:     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-]                                                                                                          :     -0.3159:      1.3010:      1.8265:     -0.5255:      2.0497:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :      0.7642:      1.1140:      1.8656:     -0.7516:      5.0344:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      3.8291:      2.6900:      1.9765:      0.7135:      0.0347:     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-]                                      :      9.8662:      2.3030:      2.1948:      0.1082:      0.0875:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :      0.4768:      2.2810:      1.8552:      0.4258:      0.0277:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :      1.7107:      2.2480:      1.8998:      0.3482:      0.0297:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      1.1703:      2.2410:      1.8803:      0.3607:      0.0201:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      3.7941:      2.2040:      1.9752:      0.2288:      0.0256:     YES     : 238
-:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :      0.6733:      2.0290:      1.8623:      0.1667:      0.0159:     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-]                                                                                                      :      7.7351:      2.0250:      2.1177:     -0.0927:      0.0615:     YES     : 250
-: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-]             :     -4.4047:      1.9490:      1.6786:      0.2704:      0.0564:     YES     : 257
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -0.1394:      1.9400:      1.8329:      0.1071:      0.0239:     YES     : 258
-:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      0.3034:      1.7320:      1.8489:     -0.1169:      0.0313:     YES     : 274
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -1.5872:      1.4310:      1.7805:     -0.3495:      0.0288:     YES     : 298
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -2.1975:      1.2790:      1.7585:     -0.4795:      0.0172:     YES     : 303
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :     -3.7140:      1.0790:      1.7036:     -0.6246:      0.0382:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -5.3096:      1.0410:      1.6459:     -0.6049:      0.0160:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -2.0816:      2.1000:      1.7627:      0.3373:      0.0124:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      1.6609:      2.2830:      1.8980:      0.3850:      0.0432:     YES     : 317
-:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      1.2953:      1.6720:      1.8848:     -0.2128:      0.0200:     YES     : 321
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      1.1429:      2.5050:      1.8793:      0.6257:      1.0227:     YES     : 330
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :     -1.7720:      2.2810:      1.7739:      0.5071:      0.0344:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      0.0579:      1.5050:      1.8401:     -0.3351:      0.0415:     YES     : 348
-: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-]                                                                                                      :     -2.8021:      1.5910:      1.7366:     -0.1456:      7.0669:     NO      : 349
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.4129:      1.3010:      1.6422:     -0.3412:      0.0319:     YES     : 350
-: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-]                                                            :      6.2995:      1.5190:      2.0658:     -0.5468:      4.1154:     NO      : 352
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -5.5097:      1.8330:      1.6387:      0.1943:      0.0297:     YES     : 356
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      5.4486:      2.4940:      2.0350:      0.4590:      1.0413:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      6.6168:      2.4970:      2.0773:      0.4197:      2.0304:     YES     : 362
-:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     10.3343:      2.0790:      2.2118:     -0.1328:      3.0457:     NO      : 371
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :      3.1154:      1.3010:      1.9506:     -0.6496:      5.0846:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      9.2274:      2.4640:      2.1717:      0.2923:      0.0313:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -2.4644:      2.1900:      1.7488:      0.4412:      1.0297:     YES     : 376
-:[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-]                                                                                                   :     11.4248:      2.3800:      2.2512:      0.1288:      0.0837:     YES     : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :      3.2116:      1.7480:      1.9541:     -0.2061:      0.0715:     YES     : 387
-:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      2.0525:      2.3010:      1.9122:      0.3888:      0.0463:     YES     : 390
-:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -7.6134:      1.2300:      1.5626:     -0.3326:      0.0174:     YES     : 405
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :      1.1190:      1.4620:      1.8784:     -0.4164:      3.0118:     NO      : 410
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      3.1487:      2.3400:      1.9518:      0.3882:      0.0258:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :      6.6931:      1.7780:      2.0801:     -0.3021:      4.0324:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :     -0.1781:      1.4770:      1.8315:     -0.3545:      3.0298:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :      1.7456:      2.0210:      1.9011:      0.1199:      8.0345:     NO      : 436
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -2.5066:      1.4910:      1.7473:     -0.2563:      1.0796:     YES     : 440
-:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -1.8190:      2.0410:      1.7722:      0.2688:      4.0200:     NO      : 442
#:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      2.5037:      1.7480:      1.9285:     -0.1805:      0.0374:     YES     : 2
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :     -5.3779:      1.2300:      1.6434:     -0.4134:      2.0243:     YES     : 15
#:O1C(C2C(C(C1OC1C(OC(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-]                                                                                                   :     -6.2294:      1.5910:      1.6126:     -0.0216:      4.0635:     NO      : 26
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -2.8953:      1.9540:      1.7332:      0.2208:      0.0489:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :     -6.5261:      1.9030:      1.6019:      0.3011:      0.0437:     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                                                                                                                                                 :     -7.4560:      1.8570:      1.5683:      0.2887:      0.0519:     YES     : 44
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -4.3998:      1.7850:      1.6788:      0.1062:      0.0390:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :     -5.9763:      1.7240:      1.6218:      0.1022:      0.0506:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -6.0837:      1.6720:      1.6179:      0.0541:      0.0479:     YES     : 48
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -11.7144:      1.6430:      1.4142:      0.2288:      0.0677:     YES     : 49
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -9.8874:      1.5440:      1.4803:      0.0637:      0.0241:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -4.5494:      1.5050:      1.6734:     -0.1684:      0.0221:     YES     : 58
#:N(N(=O)=O)(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -17.7654:      1.4620:      1.1953:      0.2667:      0.0734:     YES     : 60
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -6.6755:      1.4620:      1.5965:     -0.1345:      0.0404:     YES     : 62
#: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                                                                                                                                                :     -8.2294:      1.3980:      1.5403:     -0.1423:      0.0475:     YES     : 64
#:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :      0.1608:      1.3220:      1.8438:     -0.5218:      0.0245:     YES     : 69
#: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                                                                                                             :    -20.5101:      1.2790:      1.0961:      0.1829:      0.0816:     YES     : 72
#:c1(c(c(c(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -1.4707:      1.2550:      1.7848:     -0.5298:      0.0247:     YES     : 76
#: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-]                                                                              :    -20.8343:      1.2040:      1.0843:      0.1197:      3.0466:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -11.6329:      1.1760:      1.4172:     -0.2412:      9.0205:     NO      : 83
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -19.1278:      1.1460:      1.1461:     -0.0001:      0.0376:     YES     : 88
#:C12N(C3C(N1[N+](=O)[O-])N(C1C(N3[N+](=O)[O-])N(C2N1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                             :    -15.8561:      1.1140:      1.2644:     -0.1504:      4.0667:     NO      : 89
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -17.4602:      1.1140:      1.2064:     -0.0924:      0.0813:     YES     : 91
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -19.6880:      1.0790:      1.1258:     -0.0468:      0.0845:     YES     : 95
#: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                                                                                                                                    :    -17.2885:      0.9540:      1.2126:     -0.2586:      1.0543:     YES     : 105
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      1.6575:      2.0210:      1.8979:      0.1231:      0.0268:     YES     : 126
#:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -9.6264:      2.0040:      1.4898:      0.5142:      0.0272:     YES     : 127
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -6.4164:      1.9030:      1.6059:      0.2971:      0.0313:     YES     : 129
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -4.7051:      1.8630:      1.6678:      0.1952:      0.0441:     YES     : 130
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -9.0289:      1.8570:      1.5114:      0.3456:      0.0433:     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                                                                                                                                     :     -8.3372:      1.8570:      1.5364:      0.3206:      0.0614:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -7.2995:      1.8450:      1.5739:      0.2711:      0.0393:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -6.9119:      1.7480:      1.5879:      0.1601:      0.0383:     YES     : 137
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -12.0071:      1.5310:      1.4036:      0.1274:      0.0458:     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                                                                                                                                              :    -11.7592:      1.4770:      1.4126:      0.0644:      0.0465:     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                                                                                                                                              :    -12.5514:      1.3800:      1.3839:     -0.0039:      0.0516:     YES     : 153
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -3.4993:      1.3800:      1.7114:     -0.3314:      0.0475:     YES     : 154
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -14.1232:      1.2300:      1.3271:     -0.0971:      0.0472:     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-]                                                                                                            :    -18.3631:      1.1460:      1.1737:     -0.0277:      6.0322:     NO      : 169
#:O(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :    -20.5514:      0.8450:      1.0946:     -0.2496:      0.0671:     YES     : 175
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      4.5067:      2.0790:      2.0010:      0.0780:      2.0426:     YES     : 194
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      6.0872:      1.8510:      2.0581:     -0.2071:      2.0613:     YES     : 204
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :      0.0137:      1.8330:      1.8385:     -0.0055:      0.0197:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :      1.7754:      1.7780:      1.9022:     -0.1242:      2.0410:     YES     : 207
#:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      7.2180:      1.7480:      2.0990:     -0.3510:      9.0362:     NO      : 209
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -0.2379:      1.7400:      1.8294:     -0.0894:      0.0197:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :      0.0933:      1.6630:      1.8413:     -0.1783:      0.0321:     YES     : 213
#:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      5.1229:      1.5680:      2.0233:     -0.4553:      0.0370:     YES     : 214
#:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -3.2578:      1.5440:      1.7201:     -0.1761:      0.0383:     YES     : 215
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      8.7732:      2.0410:      2.1553:     -0.1143:      0.0190:     YES     : 247
#:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -0.0527:      2.0000:      1.8361:      0.1639:      0.0256:     YES     : 251
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      0.9458:      1.9540:      1.8722:      0.0818:      0.0320:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :      2.5474:      1.9290:      1.9301:     -0.0011:      0.0487:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      7.3501:      1.8980:      2.1038:     -0.2058:      0.0282:     YES     : 262
#:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :     11.3966:      1.8860:      2.2502:     -0.3642:      1.0275:     YES     : 263
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      3.7142:      1.8750:      1.9723:     -0.0973:      5.0282:     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-]                                                                             :     -2.9818:      1.7710:      1.7301:      0.0409:      0.0412:     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-]                                                                                         :      1.2043:      1.7630:      1.8815:     -0.1185:      0.0500:     YES     : 270
#:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      2.7423:      1.7630:      1.9371:     -0.1741:      0.0493:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -0.5931:      1.7480:      1.8165:     -0.0685:      0.0161:     YES     : 273
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      1.8875:      1.7160:      1.9062:     -0.1902:      0.0188:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -0.4341:      1.6720:      1.8223:     -0.1503:      0.0213:     YES     : 279
#:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :      2.9541:      1.6330:      1.9448:     -0.3118:      0.0240:     YES     : 281
#:N(=O)(=O)c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                          :      3.2970:      1.6230:      1.9572:     -0.3342:      0.0485:     YES     : 282
#: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                                                                                                                                         :      2.7303:      1.6020:      1.9367:     -0.3347:      1.0480:     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-]             :     -4.4047:      1.6020:      1.6786:     -0.0766:      0.0564:     YES     : 287
#:c1c(c(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -1.8395:      1.6020:      1.7714:     -0.1694:      0.0401:     YES     : 288
#:C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                :     -1.8777:      1.5910:      1.7700:     -0.1790:      0.0300:     YES     : 290
#:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :      1.1974:      1.5560:      1.8813:     -0.3253:      0.0211:     YES     : 294
#:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -3.1177:      1.5560:      1.7252:     -0.1692:      0.0205:     YES     : 295
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :     -3.8020:      1.2550:      1.7004:     -0.4454:      0.0183:     YES     : 304
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -12.9861:      1.1140:      1.3682:     -0.2542:      0.0110:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -7.8271:      1.4470:      1.5548:     -0.1078:      0.0313:     YES     : 310
#:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -2.8021:      1.7320:      1.7366:     -0.0046:      7.0669:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.5251:      1.8060:      1.7828:      0.0232:      1.0137:     YES     : 320
#:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      3.4358:      1.7480:      1.9622:     -0.2142:      4.0351:     NO      : 324
#:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -3.7803:      1.2300:      1.7012:     -0.4712:      2.0233:     YES     : 326
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      2.4935:      1.8860:      1.9282:     -0.0422:      3.0170:     NO      : 331
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      7.1768:      1.8330:      2.0976:     -0.2646:      0.0437:     YES     : 338
#:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -2.1874:      1.6990:      1.7588:     -0.0598:     15.0452:     NO      : 343
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.0150:      2.0000:      1.8747:      0.1253:      1.0268:     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-]                                                                                                          :     -2.3265:      1.6810:      1.7538:     -0.0728:      1.0637:     YES     : 345
#:C1=C(C=C(C(=C1[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C3=C(C=C(C(=C3[N+](=O)[O-])C4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]~:     -5.5653:      1.6020:      1.6366:     -0.0346:     10.1075:     NO      : 346
#:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      5.4486:      2.2070:      2.0350:      0.1720:      1.0413:     YES     : 361
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      2.3862:      2.0490:      1.9243:      0.1247:      0.0411:     YES     : 363
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NON=C2NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :      0.3675:      1.8510:      1.8512:     -0.0002:      6.0868:     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-]                                                                                                      :      8.7185:      1.9780:      2.1533:     -0.1753:      3.0738:     NO      : 374
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.4481:      1.8330:      1.8542:     -0.0212:      0.0474:     YES     : 379
#:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :     10.5969:      2.3620:      2.2213:      0.1407:      0.0579:     YES     : 381
#:[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-]                                                                                      :      0.6258:      1.7630:      1.8606:     -0.0976:      1.0767:     YES     : 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-]                                                                                                      :     -1.0128:      2.0250:      1.8013:      0.2237:      0.0757:     YES     : 401
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -8.2469:      1.6230:      1.5397:      0.0833:      0.0218:     YES     : 406
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -3.3849:      1.8200:      1.7155:      0.1045:      1.0483:     YES     : 414
#:[O-][N+](=O)C(CN1CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                         :    -15.6673:      1.2550:      1.2712:     -0.0162:      0.0334:     YES     : 415
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -4.8625:      1.8980:      1.6621:      0.2359:      0.0161:     YES     : 419
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.7906:      1.8690:      1.9027:     -0.0337:      1.0199:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      4.0364:      1.9680:      1.9840:     -0.0160:      9.0279:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      1.1470:      1.9490:      1.8794:      0.0696:      1.0170:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      1.0131:      1.6990:      1.8746:     -0.1756:      3.0191:     NO      : 435
#:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -2.2814:      1.6230:      1.7554:     -0.1324:      1.0871:     YES     : 438
