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 = 65.07

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.92314 c1=   0.05949
InvTraining set: c0=   1.88847 c1=   0.06440
Calibration set: c0=   1.87120 c1=   0.05114

Slope and intesept calculated with training set give the model:

Endpoint =   1.9231362 ( 0.0042844) +    0.0594873 ( 0.0006554) * 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
                                 :  0.4653:  0.4947:  0.7689
                                1:  0.0221:  0.0018:  0.0017
                                2:  0.0236:  0.0013:  0.0050
                                3:  0.0180:  0.0001:  0.0017
                                4:  0.0286:  0.0026:  0.0034
                                5:  0.0672:  0.0392:  0.0109
                                6:  0.0008:  0.0000:  0.0029
                                7:  0.0115:  0.0022:  0.0093
                                8:  0.0008:  0.0029:  0.0009
                                9:  0.0076:  0.0057:  0.0007
                               10:  0.0051:  0.0013:  0.0033
Rr2, i.e. average randomized R   :  0.0185:  0.0057:  0.0040
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4559:  0.4918:  0.7669:

 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          =    0.7689
r02         =    0.7561
rr02        =    0.7523
(r2-r02)/r2 =    0.0167 should be < 0.1 [1]
(r2-rr02)/r2=    0.0217 should be < 0.1 [1]
k           =    1.0081 should be 0.85 <  k < 1.15 [1]
kk          =    0.9842 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.6818 should be > 0.5 [2]

n           =     100
r2          =    0.7689
r02         =    0.7523
rr02        =    0.7561
(r2-r02)/r2 =    0.0217 should be < 0.1 [1]
(r2-rr02)/r2=    0.0167 should be < 0.1 [1]
k           =    0.9842 should be 0.85 <  k < 1.15 [1]
kk          =    1.0081 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6697 should be > 0.5 [2]

Average Rm2 = 0.6757 should be larger 0.5 [3]
Delta Rm2 = 0.0121 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.4653: 0.6351: 0.5603: 0.7866: 0.4435: 0.1903:       :       :       :       :   0.368:   0.331:       87
       P: 100: 0.4947: 0.6379: 0.6747: 0.7848: 0.4769: 0.2676:       :       :       :       :   0.360:   0.319:       96
       C: 100: 0.7689: 0.8749: 0.8769: 0.8639: 0.7603: 0.3782: 0.7463: 0.7441: 0.9064: 0.6757:   0.154:   0.124:      326

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 ] =       2.5150
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      1.0647:      1.7080:      1.9865:     -0.2785:      0.0393:     YES     : 3
+:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -0.8101:      1.6020:      1.8749:     -0.2729:      1.1064:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      1.4115:      1.5560:      2.0071:     -0.4511:      0.0479:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -6.6398:      1.2300:      1.5282:     -0.2982:      0.0339:     YES     : 14
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -2.9788:      1.3220:      1.7459:     -0.4239:      1.0248:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -1.7570:      1.3010:      1.8186:     -0.5176:      0.0509:     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                                                                                                                                                    :     -9.8075:      1.0000:      1.3397:     -0.3397:      1.0395:     YES     : 32
+:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -2.8367:      1.6720:      1.7544:     -0.0824:      0.0334:     YES     : 48
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -6.0433:      1.4620:      1.5636:     -0.1016:      0.0267:     YES     : 62
+:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :     -5.5067:      1.3980:      1.5956:     -0.1976:      0.0580:     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                                                                                 :    -20.1730:      1.3620:      0.7231:      0.6389:      0.0681:     YES     : 66
+:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -5.0207:      1.3220:      1.6245:     -0.3025:      0.0364:     YES     : 69
+: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-]                                               :    -14.9915:      1.2790:      1.0313:      0.2477:      0.0622:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -6.6152:      1.2300:      1.5296:     -0.2996:      0.0261:     YES     : 78
+:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.5515:      1.2300:      1.4144:     -0.1844:      0.0308:     YES     : 80
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -8.2275:      1.2040:      1.4337:     -0.2297:      0.0357:     YES     : 82
+:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -11.2483:      1.1460:      1.2540:     -0.1080:      0.0342:     YES     : 87
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -5.1173:      1.1140:      1.6187:     -0.5047:      2.0093:     YES     : 90
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -10.2104:      1.1140:      1.3157:     -0.2017:      0.0466:     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-]          :    -18.1312:      1.1140:      0.8446:      0.2694:      0.0814:     YES     : 93
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :     -9.5991:      1.0410:      1.3521:     -0.3111:      4.0559:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -7.3174:      1.0410:      1.4878:     -0.4468:      3.0203:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -6.9563:      1.0410:      1.5093:     -0.4683:      0.0283:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :     -9.5033:      0.9540:      1.3578:     -0.4038:      0.0191:     YES     : 104
+:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                            :    -12.0939:      0.9540:      1.2037:     -0.2497:      0.0398:     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                                                                                                                           :    -14.1960:      0.9540:      1.0787:     -0.1247:      0.0437:     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                                                                                                                                                 :    -16.8249:      0.6990:      0.9223:     -0.2233:      0.0313:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -1.4243:      2.4770:      1.8384:      0.6386:      0.0307:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      2.5242:      2.4460:      2.0733:      0.3727:      0.0291:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :     -0.3497:      2.3300:      1.9023:      0.4277:      0.0429:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -2.4123:      2.1400:      1.7796:      0.3604:      0.0339:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -1.3946:      2.0970:      1.8402:      0.2568:      0.0164:     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                                                                                                                                           :     -0.5089:      2.0790:      1.8929:      0.1861:      0.0422:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -3.0456:      2.0410:      1.7420:      0.2990:      0.0135:     YES     : 124
+:C(=O)(CCC(N(=O)=O)(N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                        :     -7.2359:      1.8330:      1.4927:      0.3403:      0.0507:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :     -6.2857:      1.7780:      1.5492:      0.2288:      5.0250:     NO      : 136
+:C(C(N(=O)=O)(N(=O)=O)N(=O)=O)OC(=O)CCC(CC(CC(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                :    -13.3427:      1.5050:      1.1294:      0.3756:      0.0692:     YES     : 144
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -6.4061:      1.2550:      1.5421:     -0.2871:      0.0172:     YES     : 162
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)CC(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -14.5567:      0.9030:      1.0572:     -0.1542:      0.0297:     YES     : 173
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -11.2332:      0.8450:      1.2549:     -0.4099:      3.0245:     NO      : 174
+:O(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                            :    -24.7218:      0.8450:      0.4525:      0.3925:      0.0641:     YES     : 176
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -4.9872:      2.1990:      1.6265:      0.5725:      0.0268:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -3.5229:      2.1900:      1.7136:      0.4764:      0.0266:     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-]                                                                                         :     -0.4648:      2.1730:      1.8955:      0.2775:      0.0713:     YES     : 191
+:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -4.5449:      2.0720:      1.6528:      0.4192:      0.0499:     YES     : 195
+:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -3.5440:      1.9820:      1.7123:      0.2697:      1.0475:     YES     : 199
+:o1nc(nc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                        :      5.9062:      1.9780:      2.2745:     -0.2965:      2.0710:     YES     : 200
+:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -2.8505:      1.5680:      1.7536:     -0.1856:      0.0433:     YES     : 214
+:o1c(nnc1c1c(cc(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]                                                                      :      1.4248:      1.1140:      2.0079:     -0.8939:      2.0891:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :     -0.0748:      2.5050:      1.9187:      0.5863:      0.0326:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.3807:      2.4970:      2.0648:      0.4322:      0.0399:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :     -1.2458:      2.4710:      1.8490:      0.6220:      0.0228:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      2.0986:      2.4000:      2.0480:      0.3520:      1.0341:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      0.5411:      2.3780:      1.9553:      0.4227:      0.0335:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      1.9057:      2.2830:      2.0365:      0.2465:      0.0288:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      1.7787:      2.2790:      2.0289:      0.2501:      0.0319:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.9866:      2.2410:      1.8644:      0.3766:      0.0281:     YES     : 236
+:c1(cc(c(c(c1c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                           :     -5.5426:      2.1210:      1.5934:      0.5276:      0.0540:     YES     : 243
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :     -3.0827:      1.9400:      1.7398:      0.2002:      0.0259:     YES     : 258
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      2.6469:      1.8980:      2.0806:     -0.1826:      0.0296:     YES     : 262
+:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      4.0031:      1.8860:      2.1613:     -0.2753:      1.0294:     YES     : 263
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CCO                                                                                                                                                                           :      2.8184:      1.8330:      2.0908:     -0.2578:      0.0321:     YES     : 265
+:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :     -0.3121:      1.7160:      1.9046:     -0.1886:      0.0285:     YES     : 277
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      0.1001:      1.6810:      1.9291:     -0.2481:      0.0573:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      2.2041:      1.6430:      2.0543:     -0.4113:      2.0286:     YES     : 280
+: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-]                                                                             :     -3.0734:      1.6020:      1.7403:     -0.1383:      0.0696:     YES     : 288
+:n1c(c(cc(c1/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -3.6705:      1.5190:      1.7048:     -0.1858:     12.0920:     NO      : 296
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.3666:      1.5050:      1.9449:     -0.4399:      0.0314:     YES     : 297
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -1.7772:      1.3010:      1.8174:     -0.5164:      1.0242:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -4.7040:      1.1760:      1.6433:     -0.4673:      0.0375:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -2.0881:      1.5310:      1.7989:     -0.2679:      0.0125:     YES     : 312
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -1.9938:      2.4640:      1.8045:      0.6595:      1.0240:     YES     : 318
+:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :      0.1836:      1.6720:      1.9341:     -0.2621:      0.0273:     YES     : 321
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.7122:      2.5050:      1.9655:      0.5395:      1.0212:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.0805:      2.5050:      2.1659:      0.3391:      0.0494:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      3.3887:      2.5050:      2.1247:      0.3803:      1.0314:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :     -0.0098:      2.5050:      1.9226:      0.5824:      4.0140:     NO      : 336
+:[O-][N+](=O)c1cc(c(NC2=NC(N=N2)C3N=NC(=N3)Nc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                         :      7.2199:      2.5050:      2.3526:      0.1524:     10.1134:     NO      : 341
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      3.6462:      1.7480:      2.1400:     -0.3920:      6.0587:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      0.7226:      1.5680:      1.9661:     -0.3981:      0.0467:     YES     : 358
+:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      6.3716:      2.2070:      2.3022:     -0.0952:      1.0487:     YES     : 361
+: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-]                                                                                                                        :      3.2472:      2.4380:      2.1163:      0.3217:      1.0560:     YES     : 365
+:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N[N](=C1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                       :      0.2883:      2.1730:      1.9403:      0.2327:      1.0892:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -3.6325:      1.4310:      1.7070:     -0.2760:      2.0289:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -2.7361:      1.1140:      1.7604:     -0.6464:      5.0535:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.3189:      2.4970:      1.9042:      0.5928:      1.0471:     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-]                                                              :     -1.8417:      2.1400:      1.8136:      0.3264:      9.1160:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      0.8285:      1.3980:      1.9724:     -0.5744:      2.0314:     YES     : 385
+:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NNN=C2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :      1.9513:      2.0130:      2.0392:     -0.0262:      3.0595:     NO      : 392
+:[O-][N+](=O)c1cc(c(Nc2cn(nn2)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     -0.2058:      1.5440:      1.9109:     -0.3669:      0.0871:     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-]                                                                                                      :      2.6082:      2.0250:      2.0783:     -0.0533:      0.0934:     YES     : 401
+:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :     -0.4705:      2.0410:      1.8951:      0.1459:      0.0166:     YES     : 403
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :     -1.7816:      1.5560:      1.8172:     -0.2612:      0.0561:     YES     : 413
+:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -2.7409:      1.8690:      1.7601:      0.1089:      1.0295:     YES     : 424
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -1.2150:      2.2300:      1.8509:      0.3791:      0.0348:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -1.8742:      2.1300:      1.8116:      0.3184:      3.0249:     NO      : 430
+:C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                         :     -8.4449:      1.5680:      1.4208:      0.1472:      6.0516:     NO      : 431
+:[O-][N+](=O)c1cc(c(c2ccnnc2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                         :      0.0373:      1.5680:      1.9254:     -0.3574:      0.0806:     YES     : 432
+:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -4.3574:      1.6230:      1.6639:     -0.0409:      1.0604:     YES     : 438
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -2.7566:      1.4620:      1.7592:     -0.2972:      1.0388:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      0.1365:      2.1990:      1.9313:      0.2677:      3.0211:     NO      : 441
+:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -3.3196:      2.0410:      1.7257:      0.3153:      4.0177:     NO      : 442
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :     -1.0503:      1.6020:      1.8607:     -0.2587:      0.0651:     YES     : 4
-:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                             :     -6.4876:      1.5800:      1.5372:      0.0428:      1.1068:     YES     : 7
-:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      1.3662:      1.5440:      2.0044:     -0.4604:      0.0675:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :     -2.3652:      1.3980:      1.7824:     -0.3844:      0.0211:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -2.3785:      1.2790:      1.7816:     -0.5026:      2.0326:     YES     : 13
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -3.4079:      1.3010:      1.7204:     -0.4194:      2.0159:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -3.3663:      1.1140:      1.7229:     -0.6089:      4.0258:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -5.4870:      1.0790:      1.5967:     -0.5177:      1.0289:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :     -8.3696:      0.8450:      1.4252:     -0.5802:      1.0271:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -6.1834:      0.7780:      1.5553:     -0.7773:      0.0197:     YES     : 34
-:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -3.0812:      2.0000:      1.7398:      0.2602:      0.0445:     YES     : 39
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC)C(=O)OCC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                     :      0.2586:      1.7990:      1.9385:     -0.1395:      0.0615:     YES     : 45
-:N(CC(N(=O)=O)(CN(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                            :     -4.6239:      1.5680:      1.6481:     -0.0801:      0.0471:     YES     : 52
-: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                                                                                                                                         :     -2.9295:      1.5680:      1.7489:     -0.1809:      0.0406:     YES     : 53
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -1.0896:      1.4620:      1.8583:     -0.3963:      0.0398:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -4.3185:      1.4150:      1.6662:     -0.2512:      0.0291:     YES     : 63
-:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.5515:      1.3010:      1.4144:     -0.1134:      0.0308:     YES     : 70
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -5.3772:      1.2790:      1.6033:     -0.3243:      4.0555:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -6.1313:      1.2790:      1.5584:     -0.2794:      0.0231:     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                                                                                                                                :     -6.8037:      1.2550:      1.5184:     -0.2634:      0.0348:     YES     : 76
-:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :     -9.2944:      1.2300:      1.3702:     -0.1402:      0.0215:     YES     : 77
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -7.6721:      1.1760:      1.4667:     -0.2907:      0.0331:     YES     : 86
-:C(COC(=O)N(CN(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                 :    -18.8229:      1.0410:      0.8034:      0.2376:      0.0556:     YES     : 98
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -6.1546:      1.0410:      1.5570:     -0.5160:      0.0480:     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-]                                                                                                          :    -15.1132:      0.7780:      1.0241:     -0.2461:      0.0400:     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                                                                                                                                                :    -13.9423:      0.7780:      1.0937:     -0.3157:      0.0331:     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                                                                                                                                      :    -18.2003:      0.6990:      0.8404:     -0.1414:      0.0386:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      1.1604:      2.3800:      1.9922:      0.3878:      3.0512:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -0.0345:      2.3560:      1.9211:      0.4349:      0.0324:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -3.9064:      2.1790:      1.6908:      0.4882:      0.0312:     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                                                                                                                                              :     -2.1521:      2.0530:      1.7951:      0.2579:      0.0401:     YES     : 122
-:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -1.0788:      2.0040:      1.8590:      0.1450:      0.0295:     YES     : 127
-:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -8.0259:      1.6530:      1.4457:      0.2073:      0.0400:     YES     : 140
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -2.3292:      1.4910:      1.7846:     -0.2936:      0.0368:     YES     : 145
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :      0.5534:      1.4910:      1.9561:     -0.4651:      0.0385:     YES     : 146
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.1819:      1.3220:      1.7339:     -0.4119:      0.0419:     YES     : 157
-:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -14.7174:      1.2300:      1.0476:      0.1824:      6.0249:     NO      : 165
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :     -8.3994:      1.1140:      1.4235:     -0.3095:      0.0387:     YES     : 171
-: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                                                                                                                                                :    -15.5240:      0.9540:      0.9997:     -0.0457:      0.0317:     YES     : 172
-: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                                                                                                                       :    -15.7310:      0.7780:      0.9873:     -0.2093:      0.0533:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.4594:      2.4970:      1.8958:      0.6012:      0.0461:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      2.8899:      2.4640:      2.0950:      0.3690:      0.0206:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -3.3693:      2.2740:      1.7227:      0.5513:      9.0367:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -1.5104:      2.1900:      1.8333:      0.3567:      0.0221:     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-]                                                                   :      2.3041:      2.1400:      2.0602:      0.0798:      0.0947:     YES     : 192
-:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -1.5044:      2.0490:      1.8336:      0.2154:      0.0422:     YES     : 196
-: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-]                                                                                                      :      3.1690:      1.8510:      2.1117:     -0.2607:      2.0691:     YES     : 204
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :     -0.3581:      1.6990:      1.9018:     -0.2028:     18.0396:     NO      : 211
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -3.7150:      1.4910:      1.7021:     -0.2111:      9.0391:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -1.7857:      1.4620:      1.8169:     -0.3549:      2.0179:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :      0.0836:      1.4310:      1.9281:     -0.4971:      2.0180:     YES     : 218
-:o1c(nnc1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :     -2.1233:      1.3010:      1.7968:     -0.4958:      2.0652:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -2.7616:      1.1140:      1.7589:     -0.6449:      5.0288:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :     -1.1545:      2.6900:      1.8545:      0.8355:      0.0346:     YES     : 223
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -1.9008:      2.2810:      1.8101:      0.4709:      0.0293:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :     -1.8932:      2.2480:      1.8105:      0.4375:      0.0291:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.9866:      2.2410:      1.8644:      0.3766:      0.0281:     YES     : 237
-:Nc1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                                                              :      1.3774:      2.1400:      2.0051:      0.1349:      0.0309:     YES     : 241
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -2.7327:      2.0370:      1.7606:      0.2764:      0.0273:     YES     : 248
-:N1(C=CC=NC1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      8.8976:      2.0250:      2.4524:     -0.4274:      0.0799:     YES     : 250
-:c1(c(c(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -7.9690:      1.9490:      1.4491:      0.4999:      0.0978:     YES     : 257
-:N(=N\c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                        :     -0.1914:      1.7480:      1.9117:     -0.1637:      6.0501:     NO      : 272
-:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      2.6085:      1.7320:      2.0783:     -0.3463:      0.0486:     YES     : 274
-: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-]                                                                                                                :     -1.1140:      1.5910:      1.8569:     -0.2659:      0.0498:     YES     : 290
-:N(=N\c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -5.1555:      1.5680:      1.6164:     -0.0484:      6.0555:     NO      : 293
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -2.5847:      1.4310:      1.7694:     -0.3384:      0.0305:     YES     : 298
-:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.3660:      1.3980:      1.6634:     -0.2654:      0.0282:     YES     : 300
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -4.3660:      1.2790:      1.6634:     -0.3844:      0.0282:     YES     : 303
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :    -10.0552:      1.0790:      1.3250:     -0.2460:      0.0373:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -9.9258:      1.0410:      1.3327:     -0.2917:      0.0295:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -3.1265:      2.1000:      1.7371:      0.3629:      0.0122:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      2.1279:      2.2830:      2.0497:      0.2333:      0.0411:     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-]                                                                                                                            :     -8.6980:      1.2300:      1.4057:     -0.1757:      2.0380:     YES     : 326
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -0.5247:      2.5050:      1.8919:      0.6131:      1.0308:     YES     : 330
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :      0.6329:      2.2810:      1.9608:      0.3202:      0.0339:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      3.2833:      1.5050:      2.1184:     -0.6134:      0.0382:     YES     : 348
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.2028:      1.3010:      1.6136:     -0.3126:      0.0333:     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-]                                                            :     -2.0942:      1.5190:      1.7986:     -0.2796:      4.1200:     NO      : 352
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -7.0827:      1.8330:      1.5018:      0.3312:      0.0316:     YES     : 356
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      6.3716:      2.4940:      2.3022:      0.1918:      1.0487:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      5.2387:      2.4970:      2.2348:      0.2622:      2.0423:     YES     : 362
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -1.4364:      1.3010:      1.8377:     -0.5367:      6.0828:     NO      : 372
-: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-]                                                                                                :     -1.8233:      1.8510:      1.8147:      0.0363:      6.0922:     NO      : 373
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      4.7032:      2.4640:      2.2029:      0.2611:      0.0371:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -5.4422:      2.1900:      1.5994:      0.5906:      1.0238:     YES     : 376
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      5.1685:      2.3620:      2.2306:      0.1314:      0.0517:     YES     : 381
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      2.3516:      2.3800:      2.0630:      0.3170:      0.0923:     YES     : 383
-:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      3.8234:      2.3010:      2.1506:      0.1504:      0.0471:     YES     : 390
-:[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-]                                                                                     :     -1.5531:      1.9780:      1.8307:      0.1473:     14.0923:     NO      : 396
-:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NC(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=C1Nc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      7.8637:      2.3030:      2.3909:     -0.0879:      6.1258:     NO      : 402
-:CC[C](N(C(=O)N)[C](CC)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -17.1065:      1.2790:      0.9055:      0.3735:      2.0294:     YES     : 404
-:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -12.8523:      1.2790:      1.1586:      0.1204:      0.0530:     YES     : 409
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -2.0323:      1.4620:      1.8022:     -0.3402:      3.0166:     NO      : 410
-:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :     -0.1917:      2.0000:      1.9117:      0.0883:      0.0495:     YES     : 411
-:[O-][N+](=O)c1cc(c(\N=N/N(c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                         :     -3.1949:      1.9290:      1.7331:      0.1959:      6.1001:     NO      : 418
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.5651:      2.3400:      1.8300:      0.5100:      0.0334:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :      1.6593:      1.7780:      2.0218:     -0.2438:      4.0333:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :     -2.3231:      1.4770:      1.7849:     -0.3079:      3.0294:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -3.1695:      2.0210:      1.7346:      0.2864:      8.0397:     NO      : 436
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -3.7078:      1.4910:      1.7026:     -0.2116:      3.0659:     NO      : 440
#:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -6.3975:      1.5440:      1.5426:      0.0014:      1.0636:     YES     : 9
#:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :     -0.0901:      1.9400:      1.9178:      0.0222:      2.0457:     YES     : 22
#: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-]                                                                                                   :     -5.0953:      1.5910:      1.6200:     -0.0290:      4.0714:     NO      : 26
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -1.2637:      1.9540:      1.8480:      0.1060:      0.0340:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :     -0.2781:      1.9030:      1.9066:     -0.0036:      0.0302:     YES     : 42
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -3.9771:      1.7850:      1.6865:      0.0985:      0.0448:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :      0.3582:      1.7240:      1.9444:     -0.2204:      2.0285:     YES     : 47
#: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                                                                                                                            :     -4.6239:      1.6430:      1.6481:     -0.0051:      0.0471:     YES     : 49
#:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :      0.1450:      1.5910:      1.9318:     -0.3408:      1.0214:     YES     : 51
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -3.4312:      1.5440:      1.7190:     -0.1750:      0.0255:     YES     : 56
#:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -1.3623:      1.5310:      1.8421:     -0.3111:      1.0124:     YES     : 57
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -4.4671:      1.5050:      1.6574:     -0.1524:      0.0308:     YES     : 58
#:N(N(=O)=O)(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :     -8.9045:      1.4620:      1.3934:      0.0686:      0.0538:     YES     : 60
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CN(N(=O)=O)CC(C)(N(=O)=O)N(=O)=O                                                                                                                                                :     -8.4838:      1.3980:      1.4185:     -0.0205:      0.0325:     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                                                                                                             :    -12.3031:      1.2790:      1.1913:      0.0877:      0.0583:     YES     : 72
#:O(C#COC(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                              :    -12.1325:      1.2040:      1.2014:      0.0026:      3.0484:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :     -9.6934:      1.1760:      1.3465:     -0.1705:      9.0218:     NO      : 83
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -12.9775:      1.1460:      1.1511:     -0.0051:      0.0405:     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-]                                                                                                             :    -14.9058:      1.1140:      1.0364:      0.0776:      4.0765:     NO      : 89
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -17.4032:      1.1140:      0.8879:      0.2261:      0.0576:     YES     : 91
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -15.1793:      1.0790:      1.0202:      0.0588:      0.0611:     YES     : 95
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                :    -15.4056:      1.0000:      1.0067:     -0.0067:      0.0517:     YES     : 102
#: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                                                                                                                                    :    -18.8505:      0.9540:      0.8018:      0.1522:      1.0363:     YES     : 105
#:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -2.6595:      2.0490:      1.7649:      0.2841:      0.0194:     YES     : 123
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -0.0358:      2.0210:      1.9210:      0.1000:      0.0267:     YES     : 126
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -1.0028:      1.9030:      1.8635:      0.0395:      0.0218:     YES     : 129
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -4.3402:      1.8630:      1.6649:      0.1981:      0.0403:     YES     : 130
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -3.6875:      1.8570:      1.7038:      0.1532:      0.0304:     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                                                                                                                                     :     -4.2566:      1.8570:      1.6699:      0.1871:      0.0413:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -4.2258:      1.8450:      1.6718:      0.1732:      0.0270:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -2.5709:      1.7480:      1.7702:     -0.0222:      0.0262:     YES     : 137
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :     -5.0029:      1.6990:      1.6255:      0.0735:      0.0546:     YES     : 138
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -2.1383:      1.6020:      1.7959:     -0.1939:      0.0198:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -5.3488:      1.5310:      1.6050:     -0.0740:      0.0319:     YES     : 142
#:O(C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :     -6.3839:      1.4770:      1.5434:     -0.0664:      0.0324:     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                                                                                                                                              :    -11.4543:      1.3800:      1.2418:      0.1382:      0.0363:     YES     : 153
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -8.6232:      1.3800:      1.4102:     -0.0302:      0.0434:     YES     : 154
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.0386:      1.2550:      1.4449:     -0.1899:      0.0330:     YES     : 161
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -10.8966:      1.2300:      1.2749:     -0.0449:      0.0339:     YES     : 164
#:C(=C\C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -12.3398:      1.1460:      1.1891:     -0.0431:      6.0346:     NO      : 169
#:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -10.3784:      1.1140:      1.3058:     -0.1918:      0.0355:     YES     : 170
#: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-]                                                                                                   :      4.1937:      2.3800:      2.1726:      0.2074:      0.0734:     YES     : 182
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      1.8973:      2.1850:      2.0360:      0.1490:      0.0384:     YES     : 190
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      2.8784:      2.0790:      2.0944:     -0.0154:      2.0427:     YES     : 194
#: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-]                                                                                   :     -3.5218:      1.9780:      1.7136:      0.2644:      1.1078:     YES     : 201
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -4.5369:      1.8330:      1.6532:      0.1798:      0.0245:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -0.0634:      1.7780:      1.9194:     -0.1414:      2.0436:     YES     : 207
#:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -4.9433:      1.7480:      1.6291:      0.1189:      4.0332:     NO      : 208
#:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :     -1.3889:      1.7480:      1.8405:     -0.0925:      9.0416:     NO      : 209
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -3.3673:      1.7400:      1.7228:      0.0172:      0.0196:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -3.8428:      1.6630:      1.6945:     -0.0315:      0.0458:     YES     : 213
#:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :     -3.5990:      1.4310:      1.7090:     -0.2780:      2.1184:     YES     : 219
#: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-]                                      :      3.1417:      2.3030:      2.1100:      0.1930:      0.1060:     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                                                                                                                                                 :      1.5805:      2.1550:      2.0172:      0.1378:      0.0499:     YES     : 239
#:Oc1c(c(c(c(c1N(=O)=O)N)N(=O)=O)N)N(=O)=O                                                                                                                                                                           :     -0.5334:      2.0790:      1.8914:      0.1876:      1.0327:     YES     : 245
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      2.9372:      2.0410:      2.0979:     -0.0569:      0.0276:     YES     : 247
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      1.5177:      1.9540:      2.0134:     -0.0594:      0.0335:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :     -0.9661:      1.9290:      1.8657:      0.0633:      0.0536:     YES     : 259
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :     -0.6725:      1.8750:      1.8831:     -0.0081:      5.0299:     NO      : 264
#:c1(cc(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -2.1510:      1.7710:      1.7952:     -0.0242:      0.0703:     YES     : 269
#:c1nc(c(c(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -0.8455:      1.7630:      1.8728:     -0.1098:      0.0683:     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-]                                                                                           :      0.1087:      1.7630:      1.9296:     -0.1666:      0.0686:     YES     : 271
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -0.3739:      1.7480:      1.9009:     -0.1529:      0.0253:     YES     : 273
#: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                                                                                                                                            :      2.8221:      1.7240:      2.0910:     -0.3670:      0.0585:     YES     : 275
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :     -0.3121:      1.7160:      1.9046:     -0.1886:      0.0285:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -4.9787:      1.6720:      1.6270:      0.0450:      0.0309:     YES     : 279
#: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-]             :     -7.9690:      1.6020:      1.4491:      0.1529:      0.0978:     YES     : 287
#: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-]                                                                                                            :     -1.5783:      1.5910:      1.8292:     -0.2382:      6.0517:     NO      : 291
#:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -3.1958:      1.5560:      1.7330:     -0.1770:      0.0325:     YES     : 294
#: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-]                                                                               :    -13.5268:      1.3010:      1.1185:      0.1825:      0.0598:     YES     : 301
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -12.9181:      1.1140:      1.1547:     -0.0407:      0.0158:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -5.9148:      1.4470:      1.5713:     -0.1243:      1.0282:     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-]                                                                                                      :     -1.2748:      1.7320:      1.8473:     -0.1153:      7.0646:     NO      : 313
#:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      1.8330:      1.7400:      2.0322:     -0.2922:      0.0323:     YES     : 314
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.8909:      1.8060:      1.8107:     -0.0047:      1.0238:     YES     : 320
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      0.3528:      1.8860:      1.9441:     -0.0581:      3.0205:     NO      : 331
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      3.4671:      1.8330:      2.1294:     -0.2964:      0.0452:     YES     : 338
#:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -5.9441:      1.6990:      1.5695:      0.1295:     15.0563:     NO      : 343
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      4.1035:      2.0000:      2.1672:     -0.1672:      1.0397:     YES     : 344
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :     -2.6725:      1.6810:      1.7642:     -0.0832:      1.0638:     YES     : 345
#:C1=C(C=C(C(=C1[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C3=C(C=C(C(=C3[N+](=O)[O-])C4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]~:     -8.5364:      1.6020:      1.4153:      0.1867:     10.1076:     NO      : 346
#: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-]                                                                                                      :     -1.2748:      1.5910:      1.8473:     -0.2563:      7.0646:     NO      : 349
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      1.0920:      2.0490:      1.9881:      0.0609:      0.0473:     YES     : 363
#:[O-][N+](=O)c1cc(c(Nc2nonc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -1.0637:      1.7780:      1.8599:     -0.0819:      3.0443:     NO      : 370
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      5.9356:      2.0790:      2.2762:     -0.1972:      3.0439:     NO      : 371
#:[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-]                                                                                                      :      1.9129:      1.9780:      2.0369:     -0.0589:      3.0833:     NO      : 374
#:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :     -0.2743:      2.1850:      1.9068:      0.2782:      0.0764:     YES     : 377
#:[O-][N+](=O)CCn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -4.4801:      1.5440:      1.6566:     -0.1126:      1.0284:     YES     : 378
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -0.1687:      1.8330:      1.9131:     -0.0801:      0.0500:     YES     : 379
#:[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-]                                                                                      :      1.3824:      1.7630:      2.0054:     -0.2424:      1.0919:     YES     : 400
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -3.0556:      1.6230:      1.7414:     -0.1184:      0.0245:     YES     : 406
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -1.0785:      1.8200:      1.8590:     -0.0390:      1.0541:     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-]                                                                                                         :    -12.2145:      1.2550:      1.1965:      0.0585:      0.0419:     YES     : 415
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -0.2076:      1.8980:      1.9108:     -0.0128:      0.0176:     YES     : 419
#:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC(=N[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                     :     -7.8874:      1.6720:      1.4539:      0.2181:      0.0482:     YES     : 421
#:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :     -2.5945:      1.5190:      1.7688:     -0.2498:      0.0278:     YES     : 423
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      0.5207:      1.9680:      1.9541:      0.0139:      9.0387:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.5696:      1.9490:      1.8298:      0.1192:      1.0269:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -3.7781:      1.6990:      1.6984:      0.0006:      3.0242:     NO      : 435
#:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -4.7509:      1.4770:      1.6405:     -0.1635:      3.0246:     NO      : 437
