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



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =43

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

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

CORRELATION BALANCE is used

Sk are used
SSk are used




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

Defect of Split = 65.09

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.91621 c1=   0.07534
InvTraining set: c0=   1.82701 c1=   0.07382
Calibration set: c0=   1.83835 c1=   0.05011

Slope and intesept calculated with training set give the model:

Endpoint =   1.9162137 ( 0.0041649) +    0.0753385 ( 0.0007313) * 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
                                 :  0.5140:  0.5146:  0.6311
                                1:  0.0012:  0.0262:  0.0050
                                2:  0.0010:  0.0137:  0.0043
                                3:  0.0029:  0.0011:  0.0255
                                4:  0.0033:  0.0074:  0.0000
                                5:  0.0003:  0.0039:  0.0000
                                6:  0.0021:  0.0000:  0.0298
                                7:  0.0000:  0.0004:  0.0057
                                8:  0.0005:  0.0002:  0.0095
                                9:  0.0177:  0.0001:  0.0017
                               10:  0.0004:  0.0012:  0.0028
Rr2, i.e. average randomized R   :  0.0029:  0.0054:  0.0084
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.5125:  0.5118:  0.6269:

 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          =    0.6311
r02         =    0.6289
rr02        =    0.4829
(r2-r02)/r2 =    0.0035 should be < 0.1 [1]
(r2-rr02)/r2=    0.2348 should be < 0.1 [1]
k           =    1.0044 should be 0.85 <  k < 1.15 [1]
kk          =    0.9810 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6013 should be > 0.5 [2]

n           =     100
r2          =    0.6311
r02         =    0.4829
rr02        =    0.6289
(r2-r02)/r2 =    0.2348 should be < 0.1 [1]
(r2-rr02)/r2=    0.0035 should be < 0.1 [1]
k           =    0.9810 should be 0.85 <  k < 1.15 [1]
kk          =    1.0044 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.3881 should be > 0.5 [2]

Average Rm2 = 0.4947 should be larger 0.5 [3]
Delta Rm2 = 0.2132 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.5140: 0.6790: 0.6894: 0.7705: 0.4946: 0.1682:       :       :       :       :   0.349:   0.296:      106
       P: 100: 0.5146: 0.6709: 0.6510: 0.7707: 0.4974: 0.0595:       :       :       :       :   0.357:   0.298:      104
       C: 100: 0.6311: 0.7816: 0.7938: 0.7939: 0.6179: 0.2184: 0.4736: 0.4698: 0.8202: 0.4947:   0.213:   0.173:      168

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 ] =       2.5260
 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-]                                                                                           :      2.7180:      1.6020:      2.1210:     -0.5190:      1.1317:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      0.8447:      1.5560:      1.9798:     -0.4238:      0.0556:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -7.4191:      1.2300:      1.3573:     -0.1273:      0.0366:     YES     : 14
+:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :      0.9462:      1.9400:      1.9875:     -0.0475:      2.0557:     YES     : 22
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -1.6716:      1.3220:      1.7903:     -0.4683:      1.0318:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -2.1544:      1.3010:      1.7539:     -0.4529:      0.0497:     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                                                                                                                                                    :     -7.8001:      1.0000:      1.3286:     -0.3286:      1.0534:     YES     : 32
+:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :      4.1540:      2.2200:      2.2292:     -0.0092:      0.0465:     YES     : 36
+:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -3.6471:      2.0000:      1.6414:      0.3586:      0.0510:     YES     : 39
+: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                                                                                                                       :     -6.1728:      1.4620:      1.4512:      0.0108:      0.0687:     YES     : 60
+:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :     -4.1296:      1.3980:      1.6051:     -0.2071:      0.0662:     YES     : 65
+:N(=O)(=O)C(N(=O)=O)(CN(CCC(CN(N(=O)=O)CC(CCN(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                 :    -14.1681:      1.3620:      0.8488:      0.5132:      0.0921:     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-]                                               :    -13.8386:      1.2790:      0.8736:      0.4054:      0.0641:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -5.0120:      1.2300:      1.5386:     -0.3086:      0.0358:     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                                                                                                                                                :     -5.4687:      1.2040:      1.5042:     -0.3002:      0.0469:     YES     : 82
+:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :     -8.9163:      1.1760:      1.2445:     -0.0685:      9.0243:     NO      : 83
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -5.4391:      1.1140:      1.5064:     -0.3924:      2.0144:     YES     : 90
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :     -8.9065:      1.0410:      1.2452:     -0.2042:      4.0633:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -6.4026:      1.0410:      1.4339:     -0.3929:      3.0219:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -4.0070:      1.0410:      1.6143:     -0.5733:      0.0389:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :     -7.3264:      0.9540:      1.3643:     -0.4103:      0.0279:     YES     : 104
+:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -15.0021:      0.9540:      0.7860:      0.1680:      1.0522:     YES     : 105
+:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                            :     -9.6828:      0.9540:      1.1867:     -0.2327:      0.0548:     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                                                                                                                           :    -10.0267:      0.9540:      1.1608:     -0.2068:      0.0601:     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                                                                                                                                                 :    -13.6309:      0.6990:      0.8893:     -0.1903:      0.0459:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -0.5150:      2.4770:      1.8774:      0.5996:      0.0374:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      3.8697:      2.4460:      2.2077:      0.2383:      0.0345:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :      1.0420:      2.3300:      1.9947:      0.3353:      0.0468:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -1.0324:      2.1400:      1.8384:      0.3016:      0.0408:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -0.5557:      2.0970:      1.8744:      0.2226:      0.0196:     YES     : 120
+:O(CCOC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                           :      0.7772:      2.0790:      1.9748:      0.1042:      0.0503:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -2.2193:      2.0410:      1.7490:      0.2920:      0.0170:     YES     : 124
+:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -1.1371:      2.0040:      1.8305:      0.1735:      0.0277:     YES     : 127
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC                                                                                                                                                                               :     -1.2603:      1.9080:      1.8213:      0.0867:      0.0305:     YES     : 128
+:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -2.2373:      1.8450:      1.7477:      0.0973:      0.0340:     YES     : 133
+:C(=O)(CCC(N(=O)=O)(N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                        :     -5.1187:      1.8330:      1.5306:      0.3024:      0.0629:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :     -5.8773:      1.7780:      1.4734:      0.3046:      5.0245:     NO      : 136
+:C(C(N(=O)=O)(N(=O)=O)N(=O)=O)OC(=O)CCC(CC(CC(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                :     -9.0793:      1.5050:      1.2322:      0.2728:      0.0880:     YES     : 144
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -4.6109:      1.2550:      1.5688:     -0.3138:      0.0243:     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                                                                                                                                                 :    -10.0977:      1.1760:      1.1555:      0.0205:      0.0483:     YES     : 167
+:C(NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -12.8633:      0.9540:      0.9471:      0.0069:      0.0446:     YES     : 172
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -11.3783:      0.8450:      1.0590:     -0.2140:      3.0233:     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-]                                                                                                   :      5.7488:      2.3800:      2.3493:      0.0307:      0.0840:     YES     : 182
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      5.0877:      2.3620:      2.2995:      0.0625:      0.0546:     YES     : 183
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -1.7421:      2.1990:      1.7850:      0.4140:      0.0273:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -3.8209:      2.1900:      1.6284:      0.5616:      0.0268:     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-]                                                                                         :     -0.0196:      2.1730:      1.9147:      0.2583:      0.0727:     YES     : 191
+:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      4.0193:      1.7480:      2.2190:     -0.4710:      9.0622:     NO      : 209
+:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :      0.3212:      1.4310:      1.9404:     -0.5094:      2.1097:     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-]                                                                      :      3.9228:      1.1140:      2.2118:     -1.0978:      2.0810:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      1.1464:      2.5050:      2.0026:      0.5024:      0.0372:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.7875:      2.4970:      2.1262:      0.3708:      0.0369:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      1.1832:      2.4710:      2.0054:      0.4656:      0.0214:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      2.3384:      2.4000:      2.0924:      0.3076:      1.0354:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      2.3113:      2.3780:      2.0903:      0.2877:      0.0359:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      0.9982:      2.2830:      1.9914:      0.2916:      0.0313:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      2.5950:      2.2790:      2.1117:      0.1673:      0.0330:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.1315:      2.2410:      1.9063:      0.3347:      0.0270:     YES     : 236
+:c1(cc(c(c(c1c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                           :     -1.6357:      2.1210:      1.7930:      0.3280:      0.0515:     YES     : 243
+:c1(nnc(nn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :     -0.6032:      1.7850:      1.8708:     -0.0858:      0.0931:     YES     : 268
+:c1(c2c(c(c(cc2N(=O)=O)N(=O)=O)C)N(=O)=O)c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :     -1.1044:      1.7240:      1.8330:     -0.1090:      0.0809:     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                                                                                                                                            :      1.4004:      1.6810:      2.0217:     -0.3407:      0.0682:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      1.7545:      1.6430:      2.0484:     -0.4054:      2.0312:     YES     : 280
+:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :     -1.4865:      1.6330:      1.8042:     -0.1712:      0.0270:     YES     : 281
+:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -3.8550:      1.5560:      1.6258:     -0.0698:      0.0286:     YES     : 294
+: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-]                                                                   :     -4.5695:      1.5190:      1.5720:     -0.0530:     12.0754:     NO      : 296
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -1.3180:      1.5050:      1.8169:     -0.3119:      0.0287:     YES     : 297
+:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.7256:      1.3980:      1.5602:     -0.1622:      0.0252:     YES     : 300
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -4.4723:      1.3010:      1.5793:     -0.2783:      1.0236:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -4.2282:      1.1760:      1.5977:     -0.4217:      0.0463:     YES     : 305
+:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -14.8969:      1.1140:      0.7939:      0.3201:      0.0156:     YES     : 309
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -1.4297:      1.5310:      1.8085:     -0.2775:      0.0147:     YES     : 312
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -2.0183:      2.4640:      1.7642:      0.6998:      1.0204:     YES     : 318
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      1.1839:      2.5050:      2.0054:      0.4996:      1.0194:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.4255:      2.5050:      2.2496:      0.2554:      0.0669:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      4.1199:      2.5050:      2.2266:      0.2784:      1.0199:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      0.2916:      2.5050:      1.9382:      0.5668:      4.0135:     NO      : 336
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      3.8651:      1.8330:      2.2074:     -0.3744:      0.0483:     YES     : 338
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      1.8457:      1.7480:      2.0553:     -0.3073:      6.0613:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -1.1185:      1.5680:      1.8319:     -0.2639:      0.0563:     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-]                                                                                                                            :      1.2034:      1.6630:      2.0069:     -0.3439:      1.0647:     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-]                                                                                                                        :      3.7293:      2.4380:      2.1972:      0.2408:      1.0757:     YES     : 365
+:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N[N](=C1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                       :     -1.8305:      2.1730:      1.7783:      0.3947:      1.1291:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -4.2407:      1.4310:      1.5967:     -0.1657:      2.0215:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -4.8557:      1.1140:      1.5504:     -0.4364:      5.0452:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      0.6033:      2.4970:      1.9617:      0.5353:      1.0582:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :     -7.5823:      2.1400:      1.3450:      0.7950:      9.1283:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      0.9751:      1.3980:      1.9897:     -0.5917:      2.0193:     YES     : 385
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3c(cc(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -3.9472:      1.6020:      1.6188:     -0.0168:      1.0932:     YES     : 393
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -3.9472:      1.5440:      1.6188:     -0.0748:      1.0932:     YES     : 394
+:[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-]                                                                                                       :     -2.7515:      1.5440:      1.7089:     -0.1649:      0.1235:     YES     : 395
+:[O-][N+](=O)c1cc(c(NC2N=CC=CN2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -0.9668:      2.0250:      1.8434:      0.1816:      0.1173:     YES     : 401
+:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :     -0.5853:      2.0000:      1.8721:      0.1279:      0.0496:     YES     : 411
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      0.5685:      1.5560:      1.9590:     -0.4030:      0.0710:     YES     : 413
+:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :     -2.0794:      1.5190:      1.7596:     -0.2406:      0.0276:     YES     : 423
+:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      2.7569:      2.2600:      2.1239:      0.1361:      3.0356:     NO      : 425
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      0.7226:      2.2300:      1.9707:      0.2593:      0.0325:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -1.3924:      2.1300:      1.8113:      0.3187:      3.0231:     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-]                                                                                                         :     -2.9148:      1.5680:      1.6966:     -0.1286:      0.1203:     YES     : 432
+:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -5.0390:      1.4770:      1.5366:     -0.0596:      3.0296:     NO      : 437
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -1.2270:      1.4620:      1.8238:     -0.3618:      1.0460:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :     -0.0032:      2.1990:      1.9160:      0.2830:      3.0229:     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-]                                                                                                                      :      0.2920:      1.6020:      1.9382:     -0.3362:      0.0752:     YES     : 4
-:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      1.6244:      1.5440:      2.0386:     -0.4946:      0.0703:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :     -0.3142:      1.3980:      1.8925:     -0.4945:      0.0237:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -3.6200:      1.2790:      1.6435:     -0.3645:      2.0294:     YES     : 13
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :    -11.2142:      1.2300:      1.0714:      0.1586:      2.0318:     YES     : 15
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -4.7849:      1.3010:      1.5557:     -0.2547:      2.0195:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -5.6595:      1.1140:      1.4898:     -0.3758:      4.0302:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -4.3796:      1.0790:      1.5863:     -0.5073:      1.0378:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :     -7.1807:      0.8450:      1.3752:     -0.5302:      1.0368:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -7.6220:      0.7780:      1.3420:     -0.5640:      0.0180:     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                                                                                                                :      1.9633:      2.1400:      2.0641:      0.0759:      0.0730:     YES     : 37
-:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :      2.4515:      1.9540:      2.1009:     -0.1469:      0.0439:     YES     : 40
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :      2.9895:      1.9030:      2.1414:     -0.2384:      0.0381:     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                                                                                                                                                 :     -0.4606:      1.8570:      1.8815:     -0.0245:      0.0469:     YES     : 44
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -1.5990:      1.4620:      1.7957:     -0.3337:      0.0466:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -1.9521:      1.4150:      1.7691:     -0.3541:      0.0351:     YES     : 63
-:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.4742:      1.3220:      1.5038:     -0.1818:      0.0322:     YES     : 69
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -5.6725:      1.2790:      1.4889:     -0.2099:      4.0605:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -3.9762:      1.2790:      1.6167:     -0.3377:      0.0313:     YES     : 74
-:c1(c(c(c(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.5478:      1.2550:      1.4983:     -0.2433:      0.0318:     YES     : 76
-:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :     -7.2713:      1.2300:      1.3684:     -0.1384:      0.0247:     YES     : 77
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -5.3225:      1.1760:      1.5152:     -0.3392:      0.0437:     YES     : 86
-:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :     -8.1507:      1.1460:      1.3021:     -0.1561:      0.0402:     YES     : 87
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -3.8335:      1.0410:      1.6274:     -0.5864:      0.0564:     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-]                                                                                                          :    -15.2088:      0.7780:      0.7704:      0.0076:      0.0358:     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                                                                                                                                                :    -10.8298:      0.7780:      1.1003:     -0.3223:      0.0469:     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                                                                                                                                      :    -14.2799:      0.6990:      0.8404:     -0.1414:      0.0557:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      4.3257:      2.3800:      2.2421:      0.1379:      3.0545:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :      0.9205:      2.3560:      1.9856:      0.3704:      0.0384:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -2.8068:      2.1790:      1.7048:      0.4742:      0.0394:     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                                                                                                                                              :     -1.0783:      2.0530:      1.8350:      0.2180:      0.0495:     YES     : 122
-:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :      0.8119:      1.9030:      1.9774:     -0.0744:      0.0273:     YES     : 129
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -2.0408:      1.8570:      1.7625:      0.0945:      0.0392:     YES     : 131
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CC(N(=O)=O)(C)N(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                     :     -0.2110:      1.8570:      1.9003:     -0.0433:      0.0538:     YES     : 132
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :     -3.3887:      1.6990:      1.6609:      0.0381:      0.0677:     YES     : 138
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -1.1423:      1.4910:      1.8302:     -0.3392:      0.0432:     YES     : 145
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :      1.6588:      1.4910:      2.0412:     -0.5502:      0.0442:     YES     : 146
-:N1(CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -8.0463:      1.4620:      1.3100:      0.1520:      0.0378:     YES     : 149
-:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -7.2682:      1.3800:      1.3686:      0.0114:      0.0507:     YES     : 154
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -1.5180:      1.3220:      1.8018:     -0.4798:      0.0479:     YES     : 157
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :     -8.5655:      1.1140:      1.2709:     -0.1569:      0.0479:     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                                                                                                                                                   :     -6.0943:      1.1140:      1.4571:     -0.3431:      0.0460:     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                                                                                                                                                 :    -12.0956:      0.9030:      1.0049:     -0.1019:      0.0416:     YES     : 173
-: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                                                                                                                          :    -14.6097:      0.8450:      0.8155:      0.0295:      0.0640:     YES     : 175
-: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                                                                                                                       :    -13.7437:      0.7780:      0.8808:     -0.1028:      0.0704:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.2833:      2.4970:      2.0129:      0.4841:      0.0519:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      1.9985:      2.4640:      2.0668:      0.3972:      0.0226:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -3.4413:      2.2740:      1.6570:      0.6170:      9.0358:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -2.9567:      2.1900:      1.6935:      0.4965:      0.0217:     YES     : 189
-:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -2.6749:      2.1400:      1.7147:      0.4253:      0.1167:     YES     : 192
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      5.7870:      1.6990:      2.3522:     -0.6532:     18.0571:     NO      : 211
-:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -1.3334:      1.5680:      1.8158:     -0.2478:      0.0436:     YES     : 214
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :      2.4249:      1.4910:      2.0989:     -0.6079:      9.0370:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.4467:      1.4620:      1.7319:     -0.2699:      2.0178:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :     -0.1889:      1.4310:      1.9020:     -0.4710:      2.0200:     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-]                                                                                                          :      0.5157:      1.3010:      1.9551:     -0.6541:      2.0605:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -1.6784:      1.1140:      1.7898:     -0.6758:      5.0283:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      0.9425:      2.6900:      1.9872:      0.7028:      0.0386:     YES     : 223
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -1.9243:      2.2810:      1.7712:      0.5098:      0.0287:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :      0.1308:      2.2480:      1.9261:      0.3219:      0.0342:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.1315:      2.2410:      1.9063:      0.3347:      0.0270:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      1.3775:      2.2040:      2.0200:      0.1840:      0.0281:     YES     : 238
-:c1(ccc(c2c1c(ccc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.6831:      2.0000:      2.0430:     -0.0430:      0.0570:     YES     : 252
-:c1(c(c(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -6.3584:      1.9490:      1.4372:      0.5118:      0.0877:     YES     : 257
-:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      5.1028:      1.8860:      2.3006:     -0.4146:      1.0277:     YES     : 263
-: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                                                                                                                                          :     -1.7383:      1.6230:      1.7853:     -0.1623:      0.0566:     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                                                                                                                                         :     -2.2634:      1.6020:      1.7457:     -0.1437:      1.0557:     YES     : 285
-:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -3.9286:      1.5680:      1.6202:     -0.0522:      0.0282:     YES     : 292
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -3.6245:      1.4310:      1.6431:     -0.2121:      0.0349:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -3.7869:      1.4310:      1.6309:     -0.1999:      1.0251:     YES     : 299
-:c1(c(c(c(c(c1c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                               :     -9.2298:      1.3010:      1.2209:      0.0801:      0.0539:     YES     : 301
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.7256:      1.2790:      1.5602:     -0.2812:      0.0252:     YES     : 303
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :     -8.5227:      1.2550:      1.2741:     -0.0191:      0.0264:     YES     : 304
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :     -9.9782:      1.0790:      1.1645:     -0.0855:      0.0422:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -8.6717:      1.0410:      1.2629:     -0.2219:      0.0245:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -2.2848:      2.1000:      1.7441:      0.3559:      0.0138:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      3.2786:      2.2830:      2.1632:      0.1198:      0.0356:     YES     : 317
-:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -9.0778:      1.2300:      1.2323:     -0.0023:      2.0303:     YES     : 326
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      1.2395:      2.5050:      2.0096:      0.4954:      1.0295:     YES     : 330
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :      2.4122:      2.2810:      2.0979:      0.1831:      0.0268:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      4.4149:      1.5050:      2.2488:     -0.7438:      0.0325:     YES     : 348
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -3.3006:      1.3010:      1.6675:     -0.3665:      0.0277:     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-]                                                            :     -2.3849:      1.5190:      1.7365:     -0.2175:      4.1077:     NO      : 352
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.7077:      2.4940:      2.2709:      0.2231:      1.0606:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      4.6707:      2.4970:      2.2681:      0.2289:      2.0447:     YES     : 362
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -0.2174:      1.3010:      1.8998:     -0.5988:      6.0783:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      4.8563:      2.4640:      2.2821:      0.1819:      0.0221:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -5.0386:      2.1900:      1.5366:      0.6534:      1.0242:     YES     : 376
-:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      4.0110:      2.3010:      2.2184:      0.0826:      0.0486:     YES     : 390
-:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :     -0.8956:      2.0410:      1.8487:      0.1923:      0.0162:     YES     : 403
-:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -6.6668:      1.2300:      1.4139:     -0.1839:      0.0211:     YES     : 405
-:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -11.2821:      1.2790:      1.0662:      0.2128:      0.0543:     YES     : 409
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -1.0166:      1.4620:      1.8396:     -0.3776:      3.0137:     NO      : 410
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :     -3.6418:      1.7850:      1.6418:      0.1432:      0.1370:     YES     : 417
-:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :      0.3011:      1.8980:      1.9389:     -0.0409:      0.0165:     YES     : 419
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      0.4545:      2.3400:      1.9505:      0.3895:      0.0317:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :      4.6604:      1.7780:      2.2673:     -0.4893:      4.0439:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      3.0769:      1.4770:      2.1480:     -0.6710:      3.0438:     NO      : 434
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -3.1006:      1.4910:      1.6826:     -0.1916:      3.0634:     NO      : 440
-:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -3.1907:      2.0410:      1.6758:      0.3652:      4.0175:     NO      : 442
#:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      0.7700:      1.7480:      1.9742:     -0.2262:      0.0378:     YES     : 2
#: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-]                                                                                                   :     -6.8342:      1.5910:      1.4013:      0.1897:      4.0651:     NO      : 26
#:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -1.8525:      1.8980:      1.7766:      0.1214:      0.0221:     YES     : 43
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -3.8332:      1.7850:      1.6274:      0.1576:      0.0522:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :      0.7501:      1.7240:      1.9727:     -0.2487:      2.0357:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :      0.0404:      1.6720:      1.9193:     -0.2473:      0.0419:     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                                                                                                                            :      0.3778:      1.6430:      1.9447:     -0.3017:      0.0609:     YES     : 49
#: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                                                                                                                                         :      1.1193:      1.5680:      2.0005:     -0.4325:      0.0531:     YES     : 53
#:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      0.0224:      1.5440:      1.9179:     -0.3739:      0.0556:     YES     : 54
#:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -0.8497:      1.5440:      1.8522:     -0.3082:      1.0302:     YES     : 55
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -3.1496:      1.5440:      1.6789:     -0.1349:      0.0248:     YES     : 56
#:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -1.6881:      1.5310:      1.7890:     -0.2580:      1.0162:     YES     : 57
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -4.0830:      1.5050:      1.6086:     -0.1036:      0.0319:     YES     : 58
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -2.6126:      1.4620:      1.7194:     -0.2574:      0.0360:     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                                                                                                                                                :     -5.6874:      1.3980:      1.4877:     -0.0897:      0.0428:     YES     : 64
#:N(N(=O)=O)(CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                             :     -7.1748:      1.2790:      1.3757:     -0.0967:      0.0786:     YES     : 72
#:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -5.3207:      1.2300:      1.5154:     -0.2854:      0.0420:     YES     : 80
#:O(C#COC(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                              :    -11.2490:      1.2040:      1.0687:      0.1353:      3.0502:     NO      : 81
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -12.8318:      1.1460:      0.9495:      0.1965:      0.0409:     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-]                                                                                                             :    -13.0649:      1.1140:      0.9319:      0.1821:      4.0842:     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                                                                                                                 :    -13.9300:      1.1140:      0.8667:      0.2473:      0.0784:     YES     : 91
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :     -6.8464:      1.1140:      1.4004:     -0.2864:      0.0626:     YES     : 92
#:C1N(CN(CN1C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]          :    -18.0427:      1.1140:      0.5569:      0.5571:      0.0784:     YES     : 93
#: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                                                                                                    :    -11.8525:      1.0790:      1.0233:      0.0557:      0.0791:     YES     : 95
#:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -1.1700:      2.0490:      1.8281:      0.2209:      0.0253:     YES     : 123
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      2.4912:      2.0210:      2.1039:     -0.0829:      0.0307:     YES     : 126
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -3.0655:      1.8630:      1.6853:      0.1777:      0.0472:     YES     : 130
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -0.1871:      1.7480:      1.9021:     -0.1541:      0.0334:     YES     : 137
#:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -8.1641:      1.6530:      1.3011:      0.3519:      0.0342:     YES     : 140
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -0.7958:      1.6020:      1.8563:     -0.2543:      0.0268:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -3.9313:      1.5310:      1.6200:     -0.0890:      0.0415:     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                                                                                                                                              :     -4.6773:      1.4770:      1.5638:     -0.0868:      0.0408:     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                                                                                                                                              :     -8.6300:      1.3800:      1.2660:      0.1140:      0.0494:     YES     : 153
#:C(=O)(NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C)NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C                                                                                                                :    -11.7658:      1.2790:      1.0298:      0.2492:      0.0308:     YES     : 158
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :     -9.3296:      1.2300:      1.2133:      0.0167:      0.0453:     YES     : 164
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -10.3658:      1.2040:      1.1353:      0.0687:      0.0474:     YES     : 166
#: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-]                                                                                                            :    -13.5528:      1.1460:      0.8952:      0.2508:      6.0341:     NO      : 169
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      1.2899:      2.1850:      2.0134:      0.1716:      0.0425:     YES     : 190
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      2.9918:      2.0790:      2.1416:     -0.0626:      2.0485:     YES     : 194
#:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -1.7712:      2.0720:      1.7828:      0.2892:      0.0441:     YES     : 195
#:c1(=O)c2c(c(=O)c3c1nn(n3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn(n2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                   :     -2.0812:      1.9780:      1.7594:      0.2186:      1.1316:     YES     : 201
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      3.6529:      1.8510:      2.1914:     -0.3404:      2.0778:     YES     : 204
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -3.8498:      1.8330:      1.6262:      0.2068:      0.0246:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -0.5651:      1.7780:      1.8736:     -0.0956:      2.0480:     YES     : 207
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.6254:      1.7400:      1.7184:      0.0216:      0.0182:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -1.2254:      1.6630:      1.8239:     -0.1609:      0.0438:     YES     : 213
#:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -4.3834:      1.5440:      1.5860:     -0.0420:      0.0306:     YES     : 215
#:c1(nc(nc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      4.9723:      2.3030:      2.2908:      0.0122:      0.1161:     YES     : 230
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      4.4172:      2.1550:      2.2490:     -0.0940:      0.0514:     YES     : 239
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      3.7360:      2.0410:      2.1977:     -0.1567:      0.0214:     YES     : 247
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -1.8401:      2.0370:      1.7776:      0.2594:      0.0286:     YES     : 248
#:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -0.6663:      2.0000:      1.8660:      0.1340:      0.0312:     YES     : 251
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      0.4027:      1.9540:      1.9466:      0.0074:      0.0363:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -2.1082:      1.9400:      1.7574:      0.1826:      0.0277:     YES     : 258
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :     -0.5848:      1.9290:      1.8722:      0.0568:      0.0583:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      3.4208:      1.8980:      2.1739:     -0.2759:      0.0298:     YES     : 262
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      0.7952:      1.8750:      1.9761:     -0.1011:      5.0292:     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-]                                                                             :     -0.9970:      1.7710:      1.8411:     -0.0701:      0.0654:     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-]                                                                                         :     -1.5829:      1.7630:      1.7970:     -0.0340:      0.0633:     YES     : 270
#:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      0.1378:      1.7630:      1.9266:     -0.1636:      0.0625:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -0.9285:      1.7480:      1.8463:     -0.0983:      0.0240:     YES     : 273
#:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      1.4504:      1.7320:      2.0255:     -0.2935:      0.0469:     YES     : 274
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      0.8386:      1.7160:      1.9794:     -0.2634:      0.0249:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -3.9286:      1.6720:      1.6202:      0.0518:      0.0282:     YES     : 279
#:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -2.3758:      1.6230:      1.7372:     -0.1142:      6.0279:     NO      : 283
#:c1(cc(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -6.3584:      1.6020:      1.4372:      0.1648:      0.0877:     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-]                                                                             :     -0.0174:      1.6020:      1.9149:     -0.3129:      0.0625:     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-]                                                                                                                :     -1.3105:      1.5910:      1.8175:     -0.2265:      0.0460:     YES     : 290
#:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -1.9900:      1.5910:      1.7663:     -0.1753:      6.0494:     NO      : 291
#:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -4.5103:      1.5560:      1.5764:     -0.0204:      0.0266:     YES     : 295
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -6.2868:      1.4470:      1.4426:      0.0044:      1.0268:     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-]                                                                                                      :      0.4722:      1.7320:      1.9518:     -0.2198:      7.0664:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.4597:      1.8060:      1.8062:     -0.0002:      1.0222:     YES     : 320
#:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      0.2276:      1.6720:      1.9334:     -0.2614:      0.0309:     YES     : 321
#:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.9110:      1.7480:      1.8476:     -0.0996:      4.0457:     NO      : 324
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      0.2949:      1.8860:      1.9384:     -0.0524:      3.0223:     NO      : 331
#:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -8.3927:      1.6990:      1.2839:      0.4151:     15.0462:     NO      : 343
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.6785:      2.0000:      2.0427:     -0.0427:      1.0512:     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-]                                                                                                          :     -0.1421:      1.6810:      1.9055:     -0.2245:      1.0658:     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-]~:     -6.4087:      1.6020:      1.4334:      0.1686:     10.1113:     NO      : 346
#:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.7077:      2.2070:      2.2709:     -0.0639:      1.0606:     YES     : 361
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      1.1173:      2.0490:      2.0004:      0.0486:      0.0514:     YES     : 363
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      4.7378:      2.0790:      2.2732:     -0.1942:      3.0710:     NO      : 371
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NON=C2NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -1.8828:      1.8510:      1.7744:      0.0766:      6.0894:     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-]                                                                                                      :      0.5128:      1.9780:      1.9548:      0.0232:      3.1199:     NO      : 374
#:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :     -2.5780:      2.1850:      1.7220:      0.4630:      0.0649:     YES     : 377
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.2140:      1.8330:      1.9323:     -0.0993:      0.0498:     YES     : 379
#:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      2.6652:      2.3620:      2.1170:      0.2450:      0.0831:     YES     : 381
#:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      3.0445:      1.7160:      2.1456:     -0.4296:      0.0624:     YES     : 388
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nc3C(=O)c4nn(nc4C(=O)c3n2)c5c(cc(cc5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                     :     -6.5689:      1.9780:      1.4213:      0.5567:     14.1027:     NO      : 396
#:[O-][N+](=O)C1=C(N=C[N](=C1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                      :     -2.5758:      1.7630:      1.7222:      0.0408:      1.1215:     YES     : 400
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -3.5248:      1.6230:      1.6507:     -0.0277:      0.0236:     YES     : 406
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -0.7579:      1.8200:      1.8591:     -0.0391:      1.0566:     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-]                                                                                                         :    -12.2864:      1.2550:      0.9906:      0.2644:      0.0366:     YES     : 415
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -2.1346:      1.8690:      1.7554:      0.1136:      1.0251:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.2589:      1.9680:      1.8967:      0.0713:      9.0300:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -0.7890:      1.9490:      1.8568:      0.0922:      1.0228:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -4.9154:      1.6990:      1.5459:      0.1531:      3.0249:     NO      : 435
#:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -2.8207:      2.0210:      1.7037:      0.3173:      8.0449:     NO      : 436
#:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -4.1335:      1.6230:      1.6048:      0.0182:      1.0675:     YES     : 438
