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 = 65.10

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.93332 c1=   0.02587
InvTraining set: c0=   1.88527 c1=   0.02954
Calibration set: c0=   1.87011 c1=   0.01827

Slope and intesept calculated with training set give the model:

Endpoint =   1.9333230 ( 0.0044801) +    0.0258666 ( 0.0002756) * 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
                                 :  0.4501:  0.4835:  0.5946
                                1:  0.0512:  0.0035:  0.0123
                                2:  0.0000:  0.0413:  0.0076
                                3:  0.0049:  0.0055:  0.0079
                                4:  0.0331:  0.0397:  0.0181
                                5:  0.0281:  0.0152:  0.0375
                                6:  0.0001:  0.0055:  0.0402
                                7:  0.0003:  0.0023:  0.0104
                                8:  0.0024:  0.0468:  0.0550
                                9:  0.0014:  0.0000:  0.0023
                               10:  0.0005:  0.0020:  0.0217
Rr2, i.e. average randomized R   :  0.0122:  0.0162:  0.0213
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.4440:  0.4754:  0.5839:

 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          =    0.5946
r02         =    0.5746
rr02        =    0.4941
(r2-r02)/r2 =    0.0336 should be < 0.1 [1]
(r2-rr02)/r2=    0.1691 should be < 0.1 [1]
k           =    0.9938 should be 0.85 <  k < 1.15 [1]
kk          =    0.9922 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5106 should be > 0.5 [2]

n           =     100
r2          =    0.5946
r02         =    0.4941
rr02        =    0.5746
(r2-r02)/r2 =    0.1691 should be < 0.1 [1]
(r2-rr02)/r2=    0.0336 should be < 0.1 [1]
k           =    0.9922 should be 0.85 <  k < 1.15 [1]
kk          =    0.9938 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4061 should be > 0.5 [2]

Average Rm2 = 0.4583 should be larger 0.5 [3]
Delta Rm2 = 0.1045 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.4501: 0.6208: 0.5511: 0.7683: 0.4290: 0.1205:       :       :       :       :   0.380:   0.335:       82
       P: 100: 0.4835: 0.6072: 0.6308: 0.7726: 0.4653: 0.0708:       :       :       :       :   0.375:   0.331:       92
       C: 100: 0.5946: 0.7681: 0.7711: 0.8044: 0.5773: 0.2737: 0.4934: 0.4918: 0.8368: 0.4583:   0.207:   0.161:      144

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 ] =       2.5342
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -2.5175:      1.7480:      1.8682:     -0.1202:      0.0395:     YES     : 2
+:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -2.5175:      1.7080:      1.8682:     -0.1602:      0.0395:     YES     : 3
+:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      1.9382:      1.6020:      1.9835:     -0.3815:      1.1386:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      8.2641:      1.5560:      2.1471:     -0.5911:      0.0565:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :    -14.5657:      1.2300:      1.5566:     -0.3266:      0.0508:     YES     : 14
+:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :      4.1902:      1.9400:      2.0417:     -0.1017:      2.0696:     YES     : 22
+:C(=C\c1c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                            :    -10.0225:      1.7850:      1.6741:      0.1109:      6.0616:     NO      : 23
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -4.3208:      1.3220:      1.8216:     -0.4996:      1.0386:     YES     : 27
+:O(CN(CN(CN(CN(CON(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :    -21.3945:      1.0000:      1.3799:     -0.3799:      1.0568:     YES     : 32
+:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :     10.4414:      2.2200:      2.2034:      0.0166:      0.0546:     YES     : 36
+: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                                                                                 :    -46.4370:      1.3620:      0.7322:      0.6298:      0.1035:     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                                                                                                                                :    -17.3367:      1.3220:      1.4849:     -0.1629:      0.0360:     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-]                                               :    -39.1624:      1.2790:      0.9203:      0.3587:      0.0837:     YES     : 73
+:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :    -21.7729:      1.2300:      1.3701:     -0.1401:      0.0292:     YES     : 77
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :    -10.0025:      1.2300:      1.6746:     -0.4446:      0.0382:     YES     : 78
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :    -17.5211:      1.2040:      1.4801:     -0.2761:      0.0553:     YES     : 82
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -8.9452:      1.1140:      1.7019:     -0.5879:      2.0130:     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                                                                                                                            :    -20.0218:      1.1140:      1.4154:     -0.3014:      0.0715:     YES     : 92
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :    -24.2392:      1.0410:      1.3063:     -0.2653:      4.0713:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :    -16.7085:      1.0410:      1.5011:     -0.4601:      3.0266:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :    -14.4424:      1.0410:      1.5597:     -0.5187:      0.0434:     YES     : 101
+: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                                                                                                                :    -32.9214:      1.0000:      1.0818:     -0.0818:      0.0774:     YES     : 102
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :    -20.7032:      0.9540:      1.3978:     -0.4438:      0.0284:     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                                                                                                                                            :    -21.5021:      0.9540:      1.3771:     -0.4231:      0.0570:     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                                                                                                                           :    -30.5810:      0.9540:      1.1423:     -0.1883:      0.0669:     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                                                                                                                                                 :    -35.8311:      0.6990:      1.0065:     -0.3075:      0.0452:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -0.9089:      2.4770:      1.9098:      0.5672:      0.0479:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      7.5032:      2.4460:      2.1274:      0.3186:      0.0488:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :     -1.0255:      2.3300:      1.9068:      0.4232:      0.0511:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -5.0938:      2.1400:      1.8016:      0.3384:      0.0536:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -4.9818:      2.0970:      1.8045:      0.2925:      0.0293:     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                                                                                                                                           :     -0.3530:      2.0790:      1.9242:      0.1548:      0.0662:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -7.9765:      2.0410:      1.7270:      0.3140:      0.0217:     YES     : 124
+:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.4337:      1.8630:      1.6893:      0.1737:      0.0467:     YES     : 130
+: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                                                                                                                        :    -15.9335:      1.8330:      1.5212:      0.3118:      0.0770:     YES     : 134
+:O1CC(COC21OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      3.4400:      1.8200:      2.0223:     -0.2023:      4.0596:     NO      : 135
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :    -15.8335:      1.7780:      1.5238:      0.2542:      5.0327:     NO      : 136
+: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                                                                                                                          :     -5.8928:      1.6990:      1.7809:     -0.0819:      0.0821:     YES     : 138
+: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                                                                                :    -30.8854:      1.5050:      1.1344:      0.3706:      0.1076:     YES     : 144
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :    -14.0671:      1.2550:      1.5695:     -0.3145:      0.0267:     YES     : 162
+: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                                                                                                                                                :    -37.4517:      0.9540:      0.9646:     -0.0106:      0.0486:     YES     : 172
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -29.3231:      0.8450:      1.1748:     -0.3298:      3.0313:     NO      : 174
+:O(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :    -37.4080:      0.8450:      0.9657:     -0.1207:      0.0683:     YES     : 175
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      6.7014:      2.3800:      2.1067:      0.2733:      0.0750:     YES     : 182
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      6.7250:      2.3620:      2.1073:      0.2547:      0.0516:     YES     : 183
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -8.5662:      2.1990:      1.7117:      0.4873:      0.0325:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :    -13.3576:      2.1900:      1.5878:      0.6022:      0.0379:     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-]                                                                                         :     -6.8100:      2.1730:      1.7572:      0.4158:      0.0663:     YES     : 191
+:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :      1.8348:      1.7480:      1.9808:     -0.2328:      9.0640:     NO      : 209
+:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :    -11.5391:      1.5680:      1.6348:     -0.0668:      0.0485:     YES     : 214
+:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :    -13.4274:      1.5440:      1.5860:     -0.0420:      0.0430:     YES     : 215
+:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :     -7.4083:      1.4310:      1.7417:     -0.3107:      2.1290:     YES     : 219
+:o1c(nnc1c1c(cc(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]                                                                      :      3.4418:      1.1140:      2.0224:     -0.9084:      2.0918:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      1.3710:      2.5050:      1.9688:      0.5362:      0.0315:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.4168:      2.4970:      1.9958:      0.5012:      0.0372:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :     -5.6131:      2.4710:      1.7881:      0.6829:      0.0223:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      4.1065:      2.4000:      2.0395:      0.3605:      1.0365:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :     -0.2398:      2.3780:      1.9271:      0.4509:      0.0349:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      2.8094:      2.2830:      2.0060:      0.2770:      0.0273:     YES     : 231
+:n1c(cccc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     23.0516:      2.2830:      2.5296:     -0.2466:      0.0655:     YES     : 232
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      3.1613:      2.2790:      2.0151:      0.2639:      0.0341:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -4.1698:      2.2410:      1.8255:      0.4155:      0.0268:     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-]                                                                                                           :    -12.4774:      2.1210:      1.6106:      0.5104:      0.0466:     YES     : 243
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      0.6343:      1.6810:      1.9497:     -0.2687:      0.0564:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      3.8813:      1.6430:      2.0337:     -0.3907:      2.0272:     YES     : 280
+:c1c(c(c(c(c1N(=O)=O)O)N(=O)=O)O)N(=O)=O                                                                                                                                                                            :     -8.2127:      1.6330:      1.7209:     -0.0879:      0.0261:     YES     : 281
+: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-]                                                                               :    -34.3312:      1.3010:      1.0453:      0.2557:      0.0528:     YES     : 301
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -9.3218:      1.3010:      1.6922:     -0.3912:      1.0196:     YES     : 302
+:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :    -24.6400:      1.2550:      1.2960:     -0.0410:      0.0289:     YES     : 304
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :    -11.6294:      1.1760:      1.6325:     -0.4565:      0.0400:     YES     : 305
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -5.5780:      2.4640:      1.7890:      0.6750:      1.0264:     YES     : 318
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      1.8848:      2.5050:      1.9821:      0.5229:      1.0164:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     12.5108:      2.5050:      2.2569:      0.2481:      0.0610:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      2.5479:      2.5050:      1.9992:      0.5058:      1.0323:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      0.2109:      2.5050:      1.9388:      0.5662:      4.0156:     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-]                                                                                         :     11.1849:      2.5050:      2.2226:      0.2824:     10.1145:     NO      : 341
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :     13.4267:      1.7480:      2.2806:     -0.5326:      6.0621:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      1.0489:      1.5680:      1.9605:     -0.3925:      0.0584:     YES     : 358
+:[O-][N+](=O)C1=C[N](=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     11.8442:      2.2070:      2.2397:     -0.0327:      1.0634:     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-]                                                                                                                        :      6.5277:      2.4380:      2.1022:      0.3358:      1.0759:     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-]                                                                                       :     -2.8781:      2.1730:      1.8589:      0.3141:      1.1220:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -6.0750:      1.4310:      1.7762:     -0.3452:      2.0296:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -2.1693:      1.1140:      1.8772:     -0.7632:      5.0566:     NO      : 369
+:[O-][N+](=O)c1cc(c(Nc2nonc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :      4.5136:      1.7780:      2.0501:     -0.2721:      3.0562:     NO      : 370
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      7.6650:      2.4970:      2.1316:      0.3654:      1.0619:     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-]                                                              :    -14.4401:      2.1400:      1.5598:      0.5802:      9.1328:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :      0.1813:      1.3980:      1.9380:     -0.5400:      2.0318:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      6.3419:      1.7160:      2.0974:     -0.3814:      0.0786:     YES     : 388
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -9.4823:      1.5440:      1.6880:     -0.1440:      1.0976:     YES     : 394
+:[O-][N+](=O)c1cc(c(Nc2cn(nn2)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     -3.1285:      1.5440:      1.8524:     -0.3084:      0.1195:     YES     : 395
+:OCC(CO)([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                  :      0.0095:      2.0410:      1.9336:      0.1074:      0.0217:     YES     : 403
+:[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-]                                                             :    -33.0253:      1.2790:      1.0791:      0.1999:      0.0690:     YES     : 409
+:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :    -12.2619:      2.0000:      1.6161:      0.3839:      0.0558:     YES     : 411
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      3.4317:      1.5560:      2.0221:     -0.4661:      0.0798:     YES     : 413
+:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :     -3.7146:      1.7850:      1.8372:     -0.0522:      0.1370:     YES     : 417
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -6.5743:      2.2300:      1.7633:      0.4667:      0.0373:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -3.4196:      2.1300:      1.8449:      0.2851:      3.0190:     NO      : 430
+:[O-][N+](=O)c1cc(c(c2ccnnc2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                         :      4.7729:      1.5680:      2.0568:     -0.4888:      0.1127:     YES     : 432
+:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -5.6772:      1.4770:      1.7865:     -0.3095:      3.0405:     NO      : 437
+:[O-][N+](=O)c1nnn(NCCNn2nnc(n2)[N+](=O)[O-])n1                                                                                                                                                                     :     -7.1159:      1.6230:      1.7493:     -0.1263:      1.0962:     YES     : 438
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :     -8.5796:      1.4620:      1.7114:     -0.2494:      1.0479:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :     -1.6457:      2.1990:      1.8908:      0.3082:      3.0230:     NO      : 441
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :     -3.0175:      1.6020:      1.8553:     -0.2533:      0.0781:     YES     : 4
-:c1c(cc(c2c1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -4.3351:      1.6020:      1.8212:     -0.2192:      0.0843:     YES     : 5
-: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-]                                                                                             :     -0.2259:      1.5800:      1.9275:     -0.3475:      1.1475:     YES     : 7
-:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -3.7946:      1.5440:      1.8352:     -0.2912:      1.0796:     YES     : 9
-:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     -1.0327:      1.5440:      1.9066:     -0.3626:      0.0652:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :      1.1071:      1.3980:      1.9620:     -0.5640:      0.0300:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -4.0259:      1.2790:      1.8292:     -0.5502:      2.0268:     YES     : 13
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                          :    -25.8797:      1.2300:      1.2639:     -0.0339:      2.0331:     YES     : 15
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -7.3153:      1.3010:      1.7441:     -0.4431:      2.0239:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -5.4521:      1.1140:      1.7923:     -0.6783:      4.0393:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -8.8411:      1.0790:      1.7046:     -0.6256:      1.0421:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :    -15.4524:      0.8450:      1.5336:     -0.6886:      1.0390:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :    -18.6112:      0.7780:      1.4519:     -0.6739:      0.0258:     YES     : 34
-:O(CC(N(=O)=O)(COC(=O)N(CCC(C)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)N(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                :     -5.1649:      2.1400:      1.7997:      0.3403:      0.0923:     YES     : 37
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -3.0835:      1.4620:      1.8536:     -0.3916:      0.0491:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -8.8352:      1.4150:      1.7048:     -0.2898:      0.0390:     YES     : 63
-: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-]                                                                                                                       :    -14.9135:      1.3980:      1.5476:     -0.1496:      0.0780:     YES     : 65
-:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :    -18.0882:      1.3010:      1.4654:     -0.1644:      0.0479:     YES     : 70
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :    -16.1916:      1.2790:      1.5145:     -0.2355:      4.0699:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :    -14.4251:      1.2790:      1.5602:     -0.2812:      0.0364:     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                                                                                                                                :    -20.2506:      1.2550:      1.4095:     -0.1545:      0.0359:     YES     : 76
-:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -18.0882:      1.2300:      1.4654:     -0.2354:      0.0479:     YES     : 80
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :    -16.8584:      1.1760:      1.4973:     -0.3213:      0.0496:     YES     : 86
-:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -26.7442:      1.1460:      1.2415:     -0.0955:      0.0491:     YES     : 87
-: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-]                                                                                                             :    -36.3155:      1.1140:      0.9940:      0.1200:      4.0897:     NO      : 89
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :    -16.0477:      1.0410:      1.5182:     -0.4772:      0.0633:     YES     : 100
-: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                                                                                                                                    :    -41.1814:      0.9540:      0.8681:      0.0859:      1.0532:     YES     : 105
-: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-]                                                                                                          :    -39.0967:      0.7780:      0.9220:     -0.1440:      0.0480:     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                                                                                                                                                :    -29.2198:      0.7780:      1.1775:     -0.3995:      0.0483:     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                                                                                                                                      :    -39.1646:      0.6990:      0.9203:     -0.2213:      0.0559:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -1.9129:      2.3800:      1.8838:      0.4962:      3.0775:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :      1.4590:      2.3560:      1.9711:      0.3849:      0.0530:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -6.6114:      2.1790:      1.7623:      0.4167:      0.0481:     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                                                                                                                                              :     -5.2320:      2.0530:      1.7980:      0.2550:      0.0627:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -6.2389:      2.0490:      1.7719:      0.2771:      0.0335:     YES     : 123
-:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -4.1806:      2.0040:      1.8252:      0.1788:      0.0430:     YES     : 127
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :      3.6465:      1.4910:      2.0276:     -0.5366:      0.0424:     YES     : 146
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -6.1128:      1.3220:      1.7752:     -0.4532:      0.0473:     YES     : 157
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -21.8633:      1.1140:      1.3678:     -0.2538:      0.0531:     YES     : 170
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :    -19.7601:      1.1140:      1.4222:     -0.3082:      0.0443:     YES     : 171
-:N(=O)(=O)C(N(=O)=O)(N(=O)=O)CC(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -33.0752:      0.9030:      1.0778:     -0.1748:      0.0455:     YES     : 173
-:O=C(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -29.9723:      0.7780:      1.1580:     -0.3800:      0.0761:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.8202:      2.4970:      1.9804:      0.5166:      0.0533:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      3.0983:      2.4640:      2.0135:      0.4505:      0.0253:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -6.9324:      2.2740:      1.7540:      0.5200:      9.0446:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :     -7.9155:      2.1900:      1.7286:      0.4614:      0.0270:     YES     : 189
-:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -4.5549:      1.7480:      1.8155:     -0.0675:      4.0432:     NO      : 208
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      5.8465:      1.6990:      2.0846:     -0.3856:     18.0629:     NO      : 211
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -6.9010:      1.4910:      1.7548:     -0.2638:      9.0459:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -8.7760:      1.4620:      1.7063:     -0.2443:      2.0176:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :     -3.9764:      1.4310:      1.8305:     -0.3995:      2.0219:     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-]                                                                                                          :     -2.8331:      1.3010:      1.8600:     -0.5590:      2.0598:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :    -10.3459:      1.1140:      1.6657:     -0.5517:      5.0354:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :     -2.1624:      2.6900:      1.8774:      0.8126:      0.0347:     YES     : 223
-:c1(nc(nc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      4.3133:      2.3030:      2.0449:      0.2581:      0.0993:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -8.0178:      2.2810:      1.7259:      0.5551:      0.0295:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :     -3.3019:      2.2480:      1.8479:      0.4001:      0.0299:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -4.1698:      2.2410:      1.8255:      0.4155:      0.0268:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :     -1.6492:      2.2040:      1.8907:      0.3133:      0.0286:     YES     : 238
-:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -7.0319:      2.0290:      1.7514:      0.2776:      0.0238:     YES     : 249
-:c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -1.9183:      2.0000:      1.8837:      0.1163:      0.0257:     YES     : 251
-: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-]             :    -23.0440:      1.9490:      1.3373:      0.6117:      0.0785:     YES     : 257
-:N(=O)(=O)c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                          :     -9.3852:      1.6230:      1.6906:     -0.0676:      0.0507:     YES     : 282
-:N(=O)(=O)c1cc(c(c(c1O)N(=O)=O)c1c(c(c(cc1N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                         :    -10.4969:      1.6020:      1.6618:     -0.0598:      1.0496:     YES     : 285
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -5.6211:      1.4310:      1.7879:     -0.3569:      0.0280:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :    -16.3603:      1.4310:      1.5101:     -0.0791:      1.0251:     YES     : 299
-:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :    -13.7131:      1.3980:      1.5786:     -0.1806:      0.0258:     YES     : 300
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :    -13.7131:      1.2790:      1.5786:     -0.2996:      0.0258:     YES     : 303
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :    -25.1396:      1.0790:      1.2830:     -0.2040:      0.0377:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :    -25.0520:      1.0410:      1.2853:     -0.2443:      0.0247:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -7.6012:      2.1000:      1.7367:      0.3633:      0.0169:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      5.7560:      2.2830:      2.0822:      0.2008:      0.0533:     YES     : 317
-:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -6.5581:      1.7480:      1.7637:     -0.0157:      4.0471:     NO      : 324
-:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :    -22.4676:      1.2300:      1.3522:     -0.1222:      2.0313:     YES     : 326
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      1.3729:      2.5050:      1.9688:      0.5362:      1.0284:     YES     : 330
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      6.6182:      1.8330:      2.1045:     -0.2715:      0.0523:     YES     : 338
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :     -4.3517:      2.2810:      1.8208:      0.4602:      0.0458:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      7.5272:      1.5050:      2.1280:     -0.6230:      0.0515:     YES     : 348
-:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -2.3683:      1.5910:      1.8721:     -0.2811:      7.0899:     NO      : 349
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :    -15.1612:      1.3010:      1.5412:     -0.2402:      0.0408:     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-]                                                            :     -4.9818:      1.5190:      1.8045:     -0.2855:      4.1512:     NO      : 352
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     11.8442:      2.4940:      2.2397:      0.2543:      1.0634:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :     12.6496:      2.4970:      2.2605:      0.2365:      2.0455:     YES     : 362
-:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     22.5090:      2.0790:      2.5156:     -0.4366:      3.0603:     NO      : 371
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -1.0723:      1.3010:      1.9056:     -0.6046:      6.1129:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      5.2462:      2.4640:      2.0690:      0.3950:      0.0368:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -9.5313:      2.1900:      1.6868:      0.5032:      1.0318:     YES     : 376
-:[O-][N+](=O)CCn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -7.4140:      1.5440:      1.7415:     -0.1975:      1.0378:     YES     : 378
-:[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-]                                                                                                   :      6.2401:      2.3800:      2.0947:      0.2853:      0.1248:     YES     : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :      3.3447:      1.7480:      2.0198:     -0.2718:      0.0797:     YES     : 387
-:[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-]                                                                                                                                                          :      4.3457:      2.3010:      2.0457:      0.2553:      0.0519:     YES     : 390
-:[O-][N+](=O)c1cc(c(NC2N=CC=CN2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      0.5187:      2.0250:      1.9467:      0.0783:      0.1133:     YES     : 401
-:[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-]                                      :     12.5578:      2.3030:      2.2581:      0.0449:      6.1586:     NO      : 402
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -3.9714:      1.4620:      1.8306:     -0.3686:      3.0151:     NO      : 410
-:[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-]                                                         :     -8.8145:      1.9290:      1.7053:      0.2237:      6.1172:     NO      : 418
-:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :    -11.5507:      1.5190:      1.6345:     -0.1155:      0.0267:     YES     : 423
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.9591:      2.3400:      1.7792:      0.5608:      0.0334:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :     10.5417:      1.7780:      2.2060:     -0.4280:      4.0425:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      3.3925:      1.4770:      2.0211:     -0.5441:      3.0452:     NO      : 434
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -7.3814:      1.4910:      1.7424:     -0.2514:      3.0781:     NO      : 440
#:c1(c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                             :      7.4410:      1.6330:      2.1258:     -0.4928:      0.0669:     YES     : 25
#:O1C(C2C(C(C1OC1C(OC(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-]                                                                                                   :    -22.7915:      1.5910:      1.3438:      0.2472:      4.0932:     NO      : 26
#: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-]                                                                                                                 :     -4.2590:      1.3010:      1.8232:     -0.5222:      0.0536:     YES     : 29
#:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :    -10.0164:      2.0000:      1.6742:      0.3258:      0.0520:     YES     : 39
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -4.0094:      1.9540:      1.8296:      0.1244:      0.0559:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :     -0.3453:      1.9030:      1.9244:     -0.0214:      0.0507:     YES     : 42
#:N(CCN(CC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                 :    -10.2902:      1.8570:      1.6672:      0.1898:      0.0582:     YES     : 44
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :    -12.2637:      1.7850:      1.6161:      0.1689:      0.0529:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :      1.0189:      1.7240:      1.9597:     -0.2357:      2.0440:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -6.3895:      1.6720:      1.7680:     -0.0960:      0.0549:     YES     : 48
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -10.6582:      1.6430:      1.6576:     -0.0146:      0.0766:     YES     : 49
#:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)C(=O)N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C                                                                                                                                         :     -4.1504:      1.5680:      1.8260:     -0.2580:      0.0663:     YES     : 53
#:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -1.6984:      1.5440:      1.8894:     -0.3454:      0.0605:     YES     : 54
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -9.3969:      1.5440:      1.6903:     -0.1463:      0.0359:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :    -10.6960:      1.5050:      1.6567:     -0.1517:      0.0283:     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                                                                                                                       :    -18.1966:      1.4620:      1.4626:     -0.0006:      0.0800:     YES     : 60
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :    -13.5679:      1.4620:      1.5824:     -0.1204:      0.0444:     YES     : 62
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CN(N(=O)=O)CC(C)(N(=O)=O)N(=O)=O                                                                                                                                                :    -21.6241:      1.3980:      1.3740:      0.0240:      0.0529:     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                                                                                                             :    -25.9979:      1.2790:      1.2608:      0.0182:      0.0868:     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-]                                                                              :    -28.7961:      1.2040:      1.1885:      0.0155:      3.0649:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -22.2604:      1.1760:      1.3575:     -0.1815:      9.0267:     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-]                                                                                                :    -32.2701:      1.1460:      1.0986:      0.0474:      0.0537:     YES     : 88
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -34.2135:      1.1140:      1.0483:      0.0657:      0.0826:     YES     : 91
#: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-]          :    -54.7564:      1.1140:      0.5170:      0.5970:      0.1078:     YES     : 93
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -34.9899:      1.0790:      1.0283:      0.0507:      0.0922:     YES     : 95
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      2.6278:      2.0210:      2.0013:      0.0197:      0.0279:     YES     : 126
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -2.5749:      1.9030:      1.8667:      0.0363:      0.0360:     YES     : 129
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -7.1410:      1.8570:      1.7486:      0.1084:      0.0477:     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                                                                                                                                     :     -7.4006:      1.8570:      1.7419:      0.1151:      0.0681:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :    -11.6792:      1.8450:      1.6312:      0.2138:      0.0453:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -6.5612:      1.7480:      1.7636:     -0.0156:      0.0437:     YES     : 137
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -0.5872:      1.6020:      1.9181:     -0.3161:      0.0303:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.3309:      1.5310:      1.6920:     -0.1610:      0.0494:     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                                                                                                                                              :    -16.8147:      1.4770:      1.4984:     -0.0214:      0.0529:     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                                                                                                                                              :    -26.1517:      1.3800:      1.2569:      0.1231:      0.0548:     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                                                                                                                                                :    -18.7684:      1.3800:      1.4478:     -0.0678:      0.0483:     YES     : 154
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -21.9396:      1.2300:      1.3658:     -0.1358:      0.0477:     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-]                                                                                                            :    -32.3414:      1.1460:      1.0968:      0.0492:      6.0459:     NO      : 169
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :     -3.2030:      2.1850:      1.8505:      0.3345:      0.0500:     YES     : 190
#:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -8.3377:      2.1400:      1.7177:      0.4223:      0.1161:     YES     : 192
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      2.8357:      2.0790:      2.0067:      0.0723:      2.0449:     YES     : 194
#:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -9.3953:      2.0490:      1.6903:      0.3587:      0.0408:     YES     : 196
#:c1(nc([nH]c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :     -5.1020:      2.0210:      1.8014:      0.2196:      0.0240:     YES     : 197
#:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :    -12.0618:      1.9820:      1.6213:      0.3607:      1.0535:     YES     : 199
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      2.8121:      1.8510:      2.0061:     -0.1551:      2.0683:     YES     : 204
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :    -11.7831:      1.8330:      1.6285:      0.2045:      0.0260:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -5.3538:      1.7780:      1.7948:     -0.0168:      2.0445:     YES     : 207
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -8.9303:      1.7400:      1.7023:      0.0377:      0.0210:     YES     : 210
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -8.5950:      1.6630:      1.7110:     -0.0480:      0.0420:     YES     : 213
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      0.7003:      2.1550:      1.9514:      0.2036:      0.0504:     YES     : 239
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :     -0.0416:      2.0410:      1.9322:      0.1088:      0.0316:     YES     : 247
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -9.7502:      2.0370:      1.6811:      0.3559:      0.0292:     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-]                                                                                                      :     21.9787:      2.0250:      2.5018:     -0.4768:      0.0768:     YES     : 250
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      2.2612:      1.9540:      1.9918:     -0.0378:      0.0337:     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                                                                                                                                             :     -3.2716:      1.9290:      1.8487:      0.0803:      0.0497:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      4.7716:      1.8980:      2.0567:     -0.1587:      0.0325:     YES     : 262
#:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      7.0287:      1.8860:      2.1151:     -0.2291:      1.0331:     YES     : 263
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :     -5.5485:      1.8750:      1.7898:      0.0852:      5.0316:     NO      : 264
#:c1(cc(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -5.4502:      1.7710:      1.7923:     -0.0213:      0.0552:     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-]                                                                                         :     -8.1959:      1.7630:      1.7213:      0.0417:      0.0603:     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-]                                                                                           :     -3.0649:      1.7630:      1.8540:     -0.0910:      0.0587:     YES     : 271
#:N(=N\c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                        :      4.0909:      1.7480:      2.0391:     -0.2911:      6.0444:     NO      : 272
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -2.7862:      1.7480:      1.8613:     -0.1133:      0.0226:     YES     : 273
#:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      7.7209:      1.7320:      2.1330:     -0.4010:      0.0398:     YES     : 274
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :     -0.6436:      1.7160:      1.9167:     -0.2007:      0.0263:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :    -15.0967:      1.6720:      1.5428:      0.1292:      0.0300:     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-]             :    -23.0440:      1.6020:      1.3373:      0.2647:      0.0785:     YES     : 287
#:c1c(c(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -6.6770:      1.6020:      1.7606:     -0.1586:      0.0546:     YES     : 288
#:C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                :     -4.9566:      1.5910:      1.8051:     -0.2141:      0.0408:     YES     : 290
#:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -3.2010:      1.5910:      1.8505:     -0.2595:      6.0441:     NO      : 291
#:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :    -12.1828:      1.5560:      1.6182:     -0.0622:      0.0301:     YES     : 294
#:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -6.3324:      1.5560:      1.7695:     -0.2135:      0.0255:     YES     : 295
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -33.1637:      1.1140:      1.0755:      0.0385:      0.0151:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :    -14.3300:      1.4470:      1.5627:     -0.1157:      1.0319:     YES     : 310
#:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -2.3683:      1.7320:      1.8721:     -0.1401:      7.0899:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -2.9285:      1.8060:      1.8576:     -0.0516:      1.0185:     YES     : 320
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      2.3848:      1.8860:      1.9950:     -0.1090:      3.0215:     NO      : 331
#:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :    -11.5116:      1.6990:      1.6356:      0.0634:     15.0620:     NO      : 343
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     10.8937:      2.0000:      2.2151:     -0.2151:      1.0404:     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-]                                                                                                          :     -6.8737:      1.6810:      1.7555:     -0.0745:      1.0876:     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-]~:    -19.2493:      1.6020:      1.4354:      0.1666:     10.1574:     NO      : 346
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -0.4504:      2.0490:      1.9217:      0.1273:      0.0528:     YES     : 363
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NON=C2NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -5.5040:      1.8510:      1.7910:      0.0600:      6.1207:     NO      : 373
#:[O-][N+](=O)c1cc(c(Nc2onc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      1.7482:      1.9780:      1.9785:     -0.0005:      3.1089:     NO      : 374
#:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :      0.9794:      2.1850:      1.9587:      0.2263:      0.0758:     YES     : 377
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -6.5812:      1.8330:      1.7631:      0.0699:      0.0551:     YES     : 379
#:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :     17.3518:      2.3620:      2.3822:     -0.0202:      0.0765:     YES     : 381
#:[O-][N+](=O)C1=C(N=C[N](=C1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                      :     -1.6067:      1.7630:      1.8918:     -0.1288:      1.1222:     YES     : 400
#: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-]                                                                                                            :    -40.7964:      1.2790:      0.8781:      0.4009:      2.0383:     YES     : 404
#:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :    -18.0324:      1.2300:      1.4669:     -0.2369:      0.0286:     YES     : 405
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -6.3295:      1.6230:      1.7696:     -0.1466:      0.0318:     YES     : 406
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :      2.5756:      1.8200:      1.9999:     -0.1799:      1.0687:     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-]                                                                                                         :    -34.3343:      1.2550:      1.0452:      0.2098:      0.0520:     YES     : 415
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -3.2280:      1.8980:      1.8498:      0.0482:      0.0260:     YES     : 419
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -8.2496:      1.8690:      1.7199:      0.1491:      1.0280:     YES     : 424
#:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      0.5320:      2.2600:      1.9471:      0.3129:      3.0345:     NO      : 425
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.0104:      1.9680:      1.9595:      0.0085:      9.0328:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -6.4912:      1.9490:      1.7654:      0.1836:      1.0255:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :    -11.5611:      1.6990:      1.6343:      0.0647:      3.0264:     NO      : 435
#:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -6.0030:      2.0210:      1.7780:      0.2430:      8.0461:     NO      : 436
