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) =42

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 = 66.07

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.91268 c1=   0.05897
InvTraining set: c0=   1.94810 c1=   0.06098
Calibration set: c0=   1.91757 c1=   0.05510

Slope and intesept calculated with training set give the model:

Endpoint =   1.9126751 ( 0.0037809) +    0.0589728 ( 0.0005681) * 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
                                 :  0.5775:  0.5560:  0.4820
                                1:  0.0023:  0.0002:  0.0019
                                2:  0.0053:  0.0022:  0.0307
                                3:  0.0060:  0.0006:  0.0151
                                4:  0.0146:  0.0010:  0.0031
                                5:  0.0006:  0.0010:  0.0022
                                6:  0.0004:  0.0032:  0.0062
                                7:  0.0003:  0.0003:  0.0061
                                8:  0.0097:  0.0018:  0.0029
                                9:  0.0237:  0.0009:  0.0343
                               10:  0.0012:  0.0013:  0.0150
Rr2, i.e. average randomized R   :  0.0064:  0.0012:  0.0118
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.5743:  0.5554:  0.4761:

 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          =    0.4820
r02         =    0.0975
rr02        =    0.4789
(r2-r02)/r2 =    0.7978 should be < 0.1 [1]
(r2-rr02)/r2=    0.0065 should be < 0.1 [1]
k           =    0.9641 should be 0.85 <  k < 1.15 [1]
kk          =    1.0084 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.1831 should be > 0.5 [2]

n           =     100
r2          =    0.4820
r02         =    0.4789
rr02        =    0.0975
(r2-r02)/r2 =    0.0065 should be < 0.1 [1]
(r2-rr02)/r2=    0.7978 should be < 0.1 [1]
k           =    1.0084 should be 0.85 <  k < 1.15 [1]
kk          =    0.9641 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.4550 should be > 0.5 [2]

Average Rm2 = 0.3191 should be larger 0.5 [3]
Delta Rm2 = 0.2719 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.5775: 0.7322: 0.6755: 0.8147: 0.5585: 0.2700:       :       :       :       :   0.275:   0.222:      137
       P: 100: 0.5560: 0.7055: 0.7391: 0.7897: 0.5407: 0.2518:       :       :       :       :   0.285:   0.236:      123
       C: 100: 0.4820: 0.6638: 0.6941: 0.7687: 0.4647: 0.1681: 0.4810: 0.4776: 0.5083: 0.3191:   0.298:   0.230:       91

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 ] =       2.8120
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      0.7824:      1.7080:      1.9588:     -0.2508:      0.0515:     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-]                                                                                           :      2.8172:      1.6020:      2.0788:     -0.4768:      1.1404:     YES     : 6
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -3.1378:      1.3220:      1.7276:     -0.4056:      1.0202:     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                                                                                                                                                    :     -8.5118:      1.0000:      1.4107:     -0.4107:      1.0269:     YES     : 32
+:N(CCN(CC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                 :     -4.2395:      1.8570:      1.6627:      0.1943:      0.0291:     YES     : 44
+:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC)C(=O)OCC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                     :      0.5842:      1.7990:      1.9471:     -0.1481:      0.0534:     YES     : 45
+:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :      0.3541:      1.7240:      1.9336:     -0.2096:      2.0209:     YES     : 47
+:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -2.9157:      1.6720:      1.7407:     -0.0687:      0.0282:     YES     : 48
+:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -1.8339:      1.5440:      1.8045:     -0.2605:      1.0191:     YES     : 55
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -5.9047:      1.4620:      1.5645:     -0.1025:      0.0222:     YES     : 62
+: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                                                                                 :    -19.6662:      1.3620:      0.7529:      0.6091:      0.0533:     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                                                                                                                                :     -3.3914:      1.3220:      1.7127:     -0.3907:      0.0375:     YES     : 69
+:C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])N(CC(=O)N)[N+](=O)[O-]                                                                                                                                                 :     -9.7354:      1.2300:      1.3386:     -0.1086:      0.0217:     YES     : 77
+:N(N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.8013:      1.2300:      1.3936:     -0.1636:      0.0253:     YES     : 80
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -8.5403:      1.2040:      1.4090:     -0.2050:      0.0293:     YES     : 82
+:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -10.1766:      1.1760:      1.3125:     -0.1365:      9.0203:     NO      : 83
+:N(C(NN(=O)=O)(CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                              :    -15.7568:      1.1760:      0.9835:      0.1925:      1.0420:     YES     : 85
+:N(=O)(=O)C1(CN(CC(C1)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                              :    -10.1439:      1.1460:      1.3145:     -0.1685:      0.0304:     YES     : 87
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -17.6679:      1.1140:      0.8707:      0.2433:      0.0426:     YES     : 91
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -10.6876:      1.1140:      1.2824:     -0.1684:      0.0370:     YES     : 92
+:C(N(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                          :    -18.7942:      1.0000:      0.8043:      0.1957:      0.0374:     YES     : 103
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :    -10.0639:      0.9540:      1.3192:     -0.3652:      0.0149:     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                                                                                                                                            :    -13.0751:      0.9540:      1.1416:     -0.1876:      0.0311:     YES     : 106
+:N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -17.1539:      0.6990:      0.9011:     -0.2021:      0.0243:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -2.3250:      2.4770:      1.7756:      0.7014:      0.0251:     YES     : 113
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :     -0.2457:      2.3300:      1.8982:      0.4318:      0.0375:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -2.9969:      2.1400:      1.7359:      0.4041:      0.0286:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -1.2235:      2.0970:      1.8405:      0.2565:      0.0148:     YES     : 120
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -3.2138:      2.0410:      1.7231:      0.3179:      0.0107:     YES     : 124
+:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -4.1254:      1.8450:      1.6694:      0.1756:      0.0234:     YES     : 133
+:O1CC(COC21OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -0.1229:      1.8200:      1.9054:     -0.0854:      4.0440:     NO      : 135
+:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                               :     -4.6535:      1.6530:      1.6382:      0.0148:      0.0310:     YES     : 139
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -6.0762:      1.5310:      1.5543:     -0.0233:      0.0268:     YES     : 142
+:C(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                             :     -7.9859:      1.4770:      1.4417:      0.0353:      0.0317:     YES     : 147
+:N1(CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                      :     -8.6130:      1.4620:      1.4047:      0.0573:      0.0443:     YES     : 149
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -8.5984:      1.3800:      1.4056:     -0.0256:      0.0366:     YES     : 154
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.3387:      1.2550:      1.4209:     -0.1659:      0.0260:     YES     : 161
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -11.9938:      1.2040:      1.2054:     -0.0014:      0.0275:     YES     : 166
+:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -11.5021:      1.1760:      1.2344:     -0.0584:      0.0291:     YES     : 167
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -12.3499:      0.8450:      1.1844:     -0.3394:      3.0286:     NO      : 174
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :     -3.0112:      2.1990:      1.7351:      0.4639:      0.0323:     YES     : 187
+:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :      0.9467:      2.1400:      1.9685:      0.1715:      0.1369:     YES     : 192
+:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -1.4000:      2.0720:      1.8301:      0.2419:      0.0595:     YES     : 195
+:c1(nc([nH]c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.3042:      2.0210:      1.9306:      0.0904:      0.0271:     YES     : 197
+:c1(cc(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :      0.1181:      2.0000:      1.9196:      0.0804:      4.0390:     NO      : 198
+:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :     -2.1026:      1.9820:      1.7887:      0.1933:      1.0592:     YES     : 199
+:n12[n-]c3c([n+]1nc1c2cc(cc1[N+](=O)[O-])[N+](=O)[O-])cc(cc3[N+](=O)[O-])[N+](=O)[O-]                                                                                                                               :      0.0456:      1.9290:      1.9154:      0.0136:      3.0856:     NO      : 202
+:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.9018:      1.7400:      1.7415:     -0.0015:      0.0266:     YES     : 210
+:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -2.9239:      1.6630:      1.7402:     -0.0772:      0.0544:     YES     : 213
+:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      1.4085:      1.5680:      1.9957:     -0.4277:      0.0546:     YES     : 214
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      0.1282:      2.5050:      1.9202:      0.5848:      0.0280:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      2.1470:      2.4970:      2.0393:      0.4577:      0.0480:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      0.8404:      2.4710:      1.9622:      0.5088:      0.0227:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      1.5907:      2.4000:      2.0065:      0.3935:      1.0311:     YES     : 228
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      0.5332:      2.2830:      1.9441:      0.3389:      0.0259:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      2.1919:      2.2790:      2.0419:      0.2371:      0.0302:     YES     : 234
+:Oc1c(c(c(c(c1N(=O)=O)N)N(=O)=O)N)N(=O)=O                                                                                                                                                                           :      0.9730:      2.0790:      1.9701:      0.1089:      1.0278:     YES     : 245
+:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -0.3415:      2.0290:      1.8925:      0.1365:      0.0281:     YES     : 249
+:c1(cc(cc2c1ncn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -1.6718:      1.9590:      1.8141:      0.1449:      0.0756:     YES     : 255
+:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)Cl)N(=O)=O                                                                                                                                                                            :     -1.0149:      1.8980:      1.8528:      0.0452:      3.0248:     NO      : 261
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      3.0309:      1.8980:      2.0914:     -0.1934:      0.0270:     YES     : 262
+:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      0.7043:      1.8750:      1.9542:     -0.0792:      5.0281:     NO      : 264
+:c1nc(c(c(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -1.2815:      1.7630:      1.8371:     -0.0741:      0.0805:     YES     : 270
+:N(=N\c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                        :     -4.2618:      1.7480:      1.6613:      0.0867:      6.0514:     NO      : 272
+:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      0.0855:      1.7320:      1.9177:     -0.1857:      0.0529:     YES     : 274
+:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      0.2610:      1.7160:      1.9281:     -0.2121:      0.0302:     YES     : 276
+:c1c(c(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -3.6896:      1.6020:      1.6951:     -0.0931:      0.0783:     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-]                                                                                                                :     -2.2824:      1.5910:      1.7781:     -0.1871:      0.0554:     YES     : 290
+:N(=N\c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -6.8408:      1.5680:      1.5093:      0.0587:      6.0551:     NO      : 293
+:n1c(c(cc(c1/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])/N=N/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :     -6.0293:      1.5190:      1.5571:     -0.0381:     12.0821:     NO      : 296
+:c1(c(c(c(c(c1c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                               :     -9.3821:      1.3010:      1.3594:     -0.0584:      0.0647:     YES     : 301
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -2.7258:      1.3010:      1.7519:     -0.4509:      1.0256:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -5.9328:      1.1760:      1.5628:     -0.3868:      1.0294:     YES     : 305
+:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -14.0718:      1.1140:      1.0828:      0.0312:      0.0156:     YES     : 309
+:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      2.0276:      1.7400:      2.0322:     -0.2922:      0.0238:     YES     : 314
+:Nc1c(cc(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                     :     -1.8746:      2.0000:      1.8021:      0.1979:      5.0423:     NO      : 322
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      2.3445:      2.5050:      2.0509:      0.4541:      1.0588:     YES     : 332
+:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -6.8656:      1.3010:      1.5078:     -0.2068:      0.0339:     YES     : 350
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      1.6622:      1.7480:      2.0107:     -0.2627:      6.0627:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      2.5795:      1.5680:      2.0648:     -0.4968:      0.0582:     YES     : 358
+:[O-][N+](=O)C1=C[N](=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      1.4347:      1.6630:      1.9973:     -0.3343:      1.0592:     YES     : 359
+:[O-][N+](=O)c1cc(c(Nc2nonc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -2.8327:      1.7780:      1.7456:      0.0324:      4.0547:     NO      : 370
+: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-]                                                                                                :     -2.6446:      1.8510:      1.7567:      0.0943:      6.0764:     NO      : 373
+:[O-][N+](=O)CCn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -3.9331:      1.5440:      1.6807:     -0.1367:      1.0353:     YES     : 378
+:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -0.6182:      1.8330:      1.8762:     -0.0432:      0.0652:     YES     : 379
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      0.8408:      2.4970:      1.9623:      0.5347:      1.0595:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :     -1.5370:      2.1400:      1.8220:      0.3180:      9.1032:     NO      : 384
+:[O-][N+](=O)C1=C(N=C[N](=C1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                      :      0.5277:      1.7630:      1.9438:     -0.1808:      1.1058:     YES     : 400
+:[O-][N+](=O)c1cc(c(NC2N=CC=CN2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      4.5627:      2.0250:      2.1817:     -0.1567:      0.0914:     YES     : 401
+:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -4.9210:      1.2300:      1.6225:     -0.3925:      0.0207:     YES     : 405
+:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -12.7426:      1.2790:      1.1612:      0.1178:      0.0538:     YES     : 409
+:[O-][N+](=O)N1C2NC(=O)N(C2NC1=O)[N+](=O)[O-]                                                                                                                                                                       :      2.0815:      2.0000:      2.0354:     -0.0354:      0.0390:     YES     : 411
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      0.6194:      1.5560:      1.9492:     -0.3932:      1.0630:     YES     : 413
+:[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-]                                                                                                         :    -11.9491:      1.2550:      1.2080:      0.0470:      0.0448:     YES     : 415
+:[O-][N+](=O)C(CN1CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])[N+](=O)[O-]                                                                                                        :     -9.2319:      1.4620:      1.3682:      0.0938:      0.0457:     YES     : 416
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      1.3325:      2.2300:      1.9913:      0.2387:      0.0347:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -2.9266:      2.1300:      1.7401:      0.3899:      3.0274:     NO      : 430
+:[O-][N+](=O)c1cc(c(c2ccnnc2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                         :      2.3689:      1.5680:      2.0524:     -0.4844:      0.1056:     YES     : 432
+:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :     -1.8126:      1.4770:      1.8058:     -0.3288:      3.0276:     NO      : 437
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :      1.0667:      2.1990:      1.9756:      0.2234:      3.0267:     NO      : 441
+:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :     -3.1098:      2.0410:      1.7293:      0.3117:      4.0240:     NO      : 442
+:C1=C(C=C(C(=C1[N+](=O)[O-])N2C=NC(=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -2.6231:      1.8260:      1.7580:      0.0680:      0.0504:     YES     : 443
-:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      0.7824:      1.7480:      1.9588:     -0.2108:      0.0515:     YES     : 2
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -3.1165:      1.2790:      1.7289:     -0.4499:      2.0298:     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-]                                                                                                                          :     -8.4454:      1.2300:      1.4146:     -0.1846:      2.0367:     YES     : 15
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -3.5269:      1.3010:      1.7047:     -0.4037:      2.0127:     YES     : 28
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -6.0344:      1.0790:      1.5568:     -0.4778:      1.0233:     YES     : 31
-:N(N(=O)=O)(CN(COC)N(=O)=O)CN(N(=O)=O)COC                                                                                                                                                                           :      2.1871:      2.2200:      2.0417:      0.1783:      0.0271:     YES     : 36
-:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -1.1197:      1.9540:      1.8466:      0.1074:      0.0264:     YES     : 40
-:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :      0.1492:      1.5910:      1.9215:     -0.3305:      1.0158:     YES     : 51
-:N(CC(N(=O)=O)(CN(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                            :     -4.5574:      1.5680:      1.6439:     -0.0759:      0.0393:     YES     : 52
-:N(N(=O)=O)(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                 :     -5.7199:      1.4620:      1.5754:     -0.1134:      0.0406:     YES     : 61
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                :     -9.7461:      1.3420:      1.3379:      0.0041:      0.0271:     YES     : 67
-:N(C(=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                         :    -10.7406:      1.3220:      1.2793:      0.0427:      0.0314:     YES     : 68
-:N(N(=O)=O)(CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                             :    -12.1584:      1.2790:      1.1957:      0.0833:      0.0450:     YES     : 72
-:C(OC(=O)N(CCN(CCN(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                               :    -14.9275:      1.2790:      1.0324:      0.2466:      0.0611:     YES     : 73
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -6.7001:      1.2790:      1.5175:     -0.2385:      0.0189:     YES     : 74
-: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-]          :    -17.3453:      1.1140:      0.8898:      0.2242:      0.0794:     YES     : 93
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                         :    -13.8236:      1.0790:      1.0975:     -0.0185:      0.0381:     YES     : 94
-:C(COC(=O)N(CN(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                 :    -18.7323:      1.0410:      0.8080:      0.2330:      0.0538:     YES     : 98
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :     -5.3938:      1.0410:      1.5946:     -0.5536:      0.0413:     YES     : 100
-:N1(C(CCC1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :    -15.4451:      0.7780:      1.0018:     -0.2238:      0.0435:     YES     : 108
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                      :    -18.2168:      0.6990:      0.8384:     -0.1394:      0.0292:     YES     : 110
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      3.0426:      2.3800:      2.0921:      0.2879:      3.0589:     NO      : 115
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -4.9909:      2.1790:      1.6184:      0.5606:      0.0258:     YES     : 118
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -2.6085:      2.0490:      1.7588:      0.2902:      0.0148:     YES     : 123
-:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -0.4231:      2.0210:      1.8877:      0.1333:      0.0252:     YES     : 126
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -4.2946:      1.8570:      1.6594:      0.1976:      0.0247:     YES     : 131
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CC(N(=O)=O)(C)N(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                     :     -4.6411:      1.8570:      1.6390:      0.2180:      0.0346:     YES     : 132
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :     -6.0082:      1.6990:      1.5584:      0.1406:      0.0448:     YES     : 138
-:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -2.6454:      1.6020:      1.7567:     -0.1547:      0.0159:     YES     : 141
-:N(=O)(=O)C(N(=O)=O)(N(=O)=O)C[C@@H](N(=O)=O)C                                                                                                                                                                      :    -10.2802:      1.5190:      1.3064:      0.2126:      1.0124:     YES     : 143
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :     -0.9607:      1.4910:      1.8560:     -0.3650:      0.0342:     YES     : 146
-:O(C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :     -6.5304:      1.4770:      1.5276:     -0.0506:      0.0281:     YES     : 148
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.4033:      1.3220:      1.7120:     -0.3900:      0.0367:     YES     : 157
-:C(=O)(NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C)NC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C                                                                                                                :    -12.7053:      1.2790:      1.1634:      0.1156:      0.0308:     YES     : 158
-:C(=O)(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :    -10.9640:      1.2550:      1.2661:     -0.0111:      0.0268:     YES     : 160
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -10.6012:      1.2300:      1.2875:     -0.0575:      0.0253:     YES     : 163
-:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -11.6972:      1.2300:      1.2229:      0.0071:      0.0265:     YES     : 164
-:C(C/C=C/CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :    -17.1481:      1.2300:      0.9014:      0.3286:      6.0272:     NO      : 165
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      4.4992:      2.4640:      2.1780:      0.2860:      0.0258:     YES     : 180
-:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :     -0.6533:      2.3800:      1.8742:      0.5058:      2.0794:     YES     : 182
-:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      2.0370:      2.3620:      2.0328:      0.3292:      1.0532:     YES     : 183
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :     -2.5692:      2.2740:      1.7612:      0.5128:      9.0367:     NO      : 185
-:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :     -0.6528:      2.0790:      1.8742:      0.2048:      3.0464:     NO      : 194
-:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -2.8251:      1.8330:      1.7461:      0.0869:      0.0300:     YES     : 205
-:c1(ncn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :     -1.5603:      1.8330:      1.8207:      0.0123:      0.0572:     YES     : 206
-:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :      1.4775:      1.6990:      1.9998:     -0.3008:     18.0560:     NO      : 211
-:c1(c(nc(n1C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -5.2416:      1.6900:      1.6036:      0.0864:      0.0370:     YES     : 212
-:c1(n(c(nn1)[N+](=O)[O-])CC[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -1.5851:      1.5440:      1.8192:     -0.2752:      0.0409:     YES     : 215
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     -2.0642:      1.4910:      1.7909:     -0.2999:      9.0542:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.2197:      1.4620:      1.7818:     -0.3198:      2.0224:     YES     : 217
-:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :      0.1012:      1.4310:      1.9186:     -0.4876:      2.1226:     YES     : 219
-: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-]                                                                                                          :     -2.5061:      1.3010:      1.7649:     -0.4639:      2.0747:     YES     : 220
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      0.0571:      2.6900:      1.9160:      0.7740:      0.0293:     YES     : 223
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :     -2.0363:      2.2810:      1.7926:      0.4884:      0.0298:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :     -0.6072:      2.2480:      1.8769:      0.3711:      0.0260:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :     -0.1361:      2.2410:      1.9047:      0.3363:      0.0294:     YES     : 237
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :     -1.5477:      2.0370:      1.8214:      0.2156:      0.0265:     YES     : 248
-:c1(c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      2.3756:      2.0000:      2.0528:     -0.0528:      0.0290:     YES     : 253
-:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :     -0.1891:      1.9540:      1.9015:      0.0525:      0.0297:     YES     : 256
-:c1(c(c(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -7.1949:      1.9490:      1.4884:      0.4606:      0.1093:     YES     : 257
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :     -0.9826:      1.9290:      1.8547:      0.0743:      0.0497:     YES     : 259
-:c1c(c(cc(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-])[N+](=O)[O-]                                                                             :     -1.8269:      1.7990:      1.8049:     -0.0059:      0.0781:     YES     : 267
-:c1(nnc(nn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                     :     -5.1060:      1.7850:      1.6116:      0.1734:      2.0871:     YES     : 268
-: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-]                                                                             :     -3.6299:      1.7710:      1.6986:      0.0724:      0.0782:     YES     : 269
-:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -1.2815:      1.7630:      1.8371:     -0.0741:      0.0805:     YES     : 271
-:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :      0.2610:      1.7160:      1.9281:     -0.2121:      0.0302:     YES     : 277
-:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -2.5618:      1.6230:      1.7616:     -0.1386:      6.0287:     NO      : 283
-:N(=O)(=O)c1cc(c(c(c1O)N(=O)=O)c1c(c(c(cc1N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                         :     -2.0720:      1.6020:      1.7905:     -0.1885:      1.0496:     YES     : 285
-:c1c(c(c(c(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                               :     -4.4914:      1.5910:      1.6478:     -0.0568:      0.0816:     YES     : 289
-:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -1.6412:      1.5560:      1.8159:     -0.2599:      0.0331:     YES     : 294
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -3.6550:      1.4310:      1.6971:     -0.2661:      0.0268:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :     -3.1288:      1.4310:      1.7282:     -0.2972:      1.0249:     YES     : 299
-:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -3.4708:      1.3980:      1.7080:     -0.3100:      0.0310:     YES     : 300
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -3.4708:      1.2790:      1.7080:     -0.4290:      0.0310:     YES     : 303
-:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                    :     -6.1353:      1.2550:      1.5509:     -0.2959:      0.0345:     YES     : 304
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :     -8.5402:      1.0790:      1.4090:     -0.3300:      0.0319:     YES     : 307
-:C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                   :     -3.0680:      1.5050:      1.7317:     -0.2267:      0.0295:     YES     : 311
-: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-]                                                                                                      :     -5.7026:      1.7320:      1.5764:      0.1556:      7.0623:     NO      : 313
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -2.9210:      2.1000:      1.7404:      0.3596:      0.0109:     YES     : 316
-:Nc1c(c(N)c2c(non2=O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -0.2436:      2.0790:      1.8983:      0.1807:      5.0460:     NO      : 323
-:Nc1c(c(c(c2non(=O)c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -4.5391:      1.7480:      1.6450:      0.1030:      5.0457:     NO      : 324
-:[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-]                                                                                         :      5.8826:      2.5050:      2.2596:      0.2454:     11.0806:     NO      : 341
-: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-]                                                                                                          :     -4.9642:      1.6810:      1.6199:      0.0611:      1.0613:     YES     : 345
-: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-]                                                                                                      :     -5.7026:      1.5910:      1.5764:      0.0146:      7.0623:     NO      : 349
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -7.4170:      1.8330:      1.4753:      0.3577:      0.0243:     YES     : 356
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      5.3567:      2.4970:      2.2286:      0.2684:      2.0409:     YES     : 362
-:C[N]1=C(C(=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                         :      1.4560:      2.0720:      1.9985:      0.0735:      1.0607:     YES     : 364
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :     -4.8897:      2.1900:      1.6243:      0.5657:      1.0303:     YES     : 376
-:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :     -0.7214:      2.1850:      1.8701:      0.3149:      0.0372:     YES     : 377
-:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :      0.9017:      2.3620:      1.9659:      0.3961:      2.0584:     YES     : 381
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :     -0.1965:      2.3800:      1.9011:      0.4789:      2.1024:     YES     : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :     -0.3950:      1.7480:      1.8894:     -0.1414:      0.0482:     YES     : 387
-:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NNN=C2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :      1.2661:      2.0130:      1.9873:      0.0257:      3.0479:     NO      : 392
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2nnc3cc(c(cc23)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :     -0.1581:      1.5440:      1.9034:     -0.3594:      1.0930:     YES     : 394
-:[O-][N+](=O)N(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :    -16.3921:      1.0410:      0.9460:      0.0950:      0.0519:     YES     : 407
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      0.8408:      2.3400:      1.9623:      0.3777:      0.0331:     YES     : 427
-:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -1.5415:      1.9490:      1.8218:      0.1272:      1.0300:     YES     : 429
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :     -1.6181:      1.7780:      1.8173:     -0.0393:      5.0396:     NO      : 433
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :     -3.0234:      2.0210:      1.7344:      0.2866:      8.0496:     NO      : 436
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -4.8088:      1.4910:      1.6291:     -0.1381:      3.0451:     NO      : 440
#:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -0.3243:      1.5560:      1.8935:     -0.3375:      1.0502:     YES     : 8
#:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -4.6705:      1.5440:      1.6372:     -0.0932:      1.0770:     YES     : 9
#:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :     -2.2211:      1.5440:      1.7817:     -0.2377:      1.0788:     YES     : 10
#:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :     -1.0067:      1.9400:      1.8533:      0.0867:      2.0386:     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-]                                                                            :     -6.7831:      1.7850:      1.5127:      0.2723:      6.0689:     NO      : 23
#:c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                                           :      1.7256:      1.6990:      2.0144:     -0.3154:      0.0402:     YES     : 24
#: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-]                                                                                                   :     -7.6330:      1.5910:      1.4625:      0.1285:      4.0742:     NO      : 26
#:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -2.9990:      2.0000:      1.7358:      0.2642:      0.0374:     YES     : 39
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :     -0.4486:      1.9030:      1.8862:      0.0168:      0.0263:     YES     : 42
#:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -4.4501:      1.8980:      1.6502:      0.2478:      0.0126:     YES     : 43
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -2.2666:      1.7850:      1.7790:      0.0060:      0.0363:     YES     : 46
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :     -4.5574:      1.6430:      1.6439:     -0.0009:      0.0393:     YES     : 49
#:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      2.5457:      1.5440:      2.0628:     -0.5188:      0.0428:     YES     : 54
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -3.8763:      1.5440:      1.6841:     -0.1401:      0.0267:     YES     : 56
#:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -1.5160:      1.5310:      1.8233:     -0.2923:      1.0089:     YES     : 57
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -5.0683:      1.5050:      1.6138:     -0.1088:      0.0324:     YES     : 58
#:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -0.7986:      1.4620:      1.8656:     -0.4036:      0.0263:     YES     : 59
#:N(N(=O)=O)(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :     -9.5108:      1.4620:      1.3518:      0.1102:      0.0434:     YES     : 60
#:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -2.5535:      1.4150:      1.7621:     -0.3471:      0.0213:     YES     : 63
#: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                                                                                                                                                :     -7.9163:      1.3980:      1.4458:     -0.0478:      0.0262:     YES     : 64
#:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :     -4.8719:      1.3980:      1.6254:     -0.2274:      0.0493:     YES     : 65
#:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.8013:      1.3010:      1.3936:     -0.0926:      0.0253:     YES     : 70
#:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -7.1326:      1.2300:      1.4920:     -0.2620:      0.0198:     YES     : 78
#: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-]                                                                              :    -13.3263:      1.2040:      1.1268:      0.0772:      3.0495:     NO      : 81
#:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -8.1377:      1.1760:      1.4328:     -0.2568:      0.0257:     YES     : 86
#: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-]                                                                                                :    -13.8015:      1.1460:      1.0988:      0.0472:      0.0418:     YES     : 88
#:C12N(C3C(N1[N+](=O)[O-])N(C1C(N3[N+](=O)[O-])N(C2N1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                             :    -13.9885:      1.1140:      1.0877:      0.0263:      4.0663:     NO      : 89
#:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -5.9535:      1.1140:      1.5616:     -0.4476:      2.0061:     YES     : 90
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -15.0355:      1.0790:      1.0260:      0.0530:      0.0483:     YES     : 95
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                :    -15.8066:      1.0000:      0.9805:      0.0195:      0.0414:     YES     : 102
#:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -19.0811:      0.9540:      0.7874:      0.1666:      1.0280:     YES     : 105
#:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)C(=O)C(=O)N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                           :    -14.7547:      0.9540:      1.0426:     -0.0886:      0.0355:     YES     : 107
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      2.2143:      2.4460:      2.0433:      0.4027:      0.0250:     YES     : 114
#: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                                                                                                                                           :     -0.9493:      2.0790:      1.8567:      0.2223:      0.0361:     YES     : 121
#:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :     -1.2294:      2.0410:      1.8402:      0.2008:      0.0163:     YES     : 125
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -1.3547:      1.9030:      1.8328:      0.0702:      0.0191:     YES     : 129
#:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :     -6.5651:      1.7780:      1.5255:      0.2525:      5.0257:     NO      : 136
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -2.8831:      1.7480:      1.7427:      0.0053:      0.0226:     YES     : 137
#:c1c(cc(c(c1C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -8.7655:      1.6530:      1.3957:      0.2573:      0.0446:     YES     : 140
#: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                                                                                                                                              :    -10.9939:      1.3800:      1.2643:      0.1157:      0.0275:     YES     : 153
#: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-]                                                                                                            :    -14.2679:      1.1460:      1.0713:      0.0747:      6.0357:     NO      : 169
#:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -10.1096:      1.1140:      1.3165:     -0.2025:      0.0269:     YES     : 170
#:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -2.4323:      2.4970:      1.7692:      0.7278:      1.0508:     YES     : 178
#:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :     -1.1838:      2.1900:      1.8429:      0.3471:      0.0359:     YES     : 188
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :      4.6184:      2.1850:      2.1850:     -0.0000:      0.0534:     YES     : 190
#:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :     -0.9824:      2.0490:      1.8547:      0.1943:      0.0509:     YES     : 196
#:c1(=O)c2c(c(=O)c3c1nn(n3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn(n2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                   :      2.0319:      1.9780:      2.0325:     -0.0545:      1.1415:     YES     : 201
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :     -3.4689:      1.7780:      1.7081:      0.0699:      3.0484:     NO      : 207
#:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :     -2.5463:      1.7480:      1.7625:     -0.0145:      4.0425:     NO      : 208
#:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :     -0.2599:      1.4310:      1.8973:     -0.4663:      2.0224:     YES     : 218
#:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :     -1.8737:      1.1140:      1.8022:     -0.6882:      5.0410:     NO      : 221
#:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      1.7297:      2.3780:      2.0147:      0.3633:      0.0292:     YES     : 229
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      3.9475:      2.1550:      2.1455:      0.0095:      0.0489:     YES     : 239
#:Nc1c(cc(c(c1N(=O)=O)O)N(=O)=O)N(=O)=O                                                                                                                                                                              :     -1.1800:      2.1400:      1.8431:      0.2969:      1.0248:     YES     : 241
#: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-]                                                                                                           :     -4.0532:      2.1210:      1.6736:      0.4474:      0.0577:     YES     : 243
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      5.5577:      2.0410:      2.2404:     -0.1994:      0.0305:     YES     : 247
#:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      5.9964:      1.8860:      2.2663:     -0.3803:      1.0270:     YES     : 263
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -0.8064:      1.7480:      1.8651:     -0.1171:      0.0276:     YES     : 273
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :     -2.6207:      1.6810:      1.7581:     -0.0771:      1.0498:     YES     : 278
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -2.8005:      1.6720:      1.7475:     -0.0755:      0.0329:     YES     : 279
#:c1(cc(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :     -7.1949:      1.6020:      1.4884:      0.1136:      0.1093:     YES     : 287
#:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -5.2076:      1.5910:      1.6056:     -0.0146:      6.0553:     NO      : 291
#:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -1.9334:      1.5050:      1.7987:     -0.2937:      0.0337:     YES     : 297
#:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -8.0192:      1.0410:      1.4398:     -0.3988:      0.0332:     YES     : 308
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -6.5271:      1.4470:      1.5278:     -0.0808:      1.0265:     YES     : 310
#:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -0.0432:      2.2830:      1.9101:      0.3729:      0.0385:     YES     : 317
#:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -1.0817:      2.4640:      1.8489:      0.6151:      1.0162:     YES     : 318
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -2.4151:      1.8060:      1.7702:      0.0358:      1.0263:     YES     : 320
#:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -3.0951:      1.6720:      1.7301:     -0.0581:      1.0267:     YES     : 321
#:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -7.0565:      1.2300:      1.4965:     -0.2665:      2.0366:     YES     : 326
#:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.1168:      2.5050:      1.9196:      0.5854:      1.0233:     YES     : 329
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :      0.4358:      1.8860:      1.9384:     -0.0524:      3.0241:     NO      : 331
#:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      4.6001:      2.5050:      2.1840:      0.3210:      1.0193:     YES     : 335
#:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :     -1.6208:      2.5050:      1.8171:      0.6879:      4.0181:     NO      : 336
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      2.8314:      1.8330:      2.0796:     -0.2466:      0.0599:     YES     : 338
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :      1.2339:      2.0000:      1.9854:      0.0146:      1.0486:     YES     : 344
#: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-]~:    -14.5866:      1.6020:      1.0525:      0.5495:     10.1061:     NO      : 346
#:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :     -1.1140:      2.2810:      1.8470:      0.4340:      0.0345:     YES     : 347
#:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      0.0611:      1.5050:      1.9163:     -0.4113:      0.0369:     YES     : 348
#:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      6.1622:      2.4940:      2.2761:      0.2179:      1.0558:     YES     : 360
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      1.0769:      2.0490:      1.9762:      0.0728:      0.0612:     YES     : 363
#: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-]                                                                                                                        :     -0.1822:      2.4380:      1.9019:      0.5361:      2.0608:     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-]                                                                                       :     -2.9153:      2.1730:      1.7408:      0.4322:      2.1040:     YES     : 367
#:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -2.2366:      1.1140:      1.7808:     -0.6668:      5.0356:     NO      : 369
#: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-]                                                                                                :     -4.0415:      1.3010:      1.6743:     -0.3733:      6.0723:     NO      : 372
#:[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-]                                                                                                      :     -2.0565:      1.9780:      1.7914:      0.1866:      5.0962:     NO      : 374
#:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      5.2573:      2.4640:      2.2227:      0.2413:      0.0203:     YES     : 375
#:[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-]                                      :     -3.7615:      2.3030:      1.6908:      0.6122:      9.1285:     NO      : 402
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -3.7188:      1.6230:      1.6934:     -0.0704:      0.0249:     YES     : 406
#:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -2.0034:      1.4620:      1.7945:     -0.3325:      3.0193:     NO      : 410
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -0.7538:      1.8200:      1.8682:     -0.0482:      1.0520:     YES     : 414
#:[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-]                                                         :     -2.7626:      1.9290:      1.7498:      0.1792:      6.1115:     NO      : 418
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -0.2598:      1.8980:      1.8974:      0.0006:      0.0184:     YES     : 419
#:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC(=N[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                     :     -9.2147:      1.6720:      1.3693:      0.3027:      0.0405:     YES     : 421
#:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :     -3.3600:      1.5190:      1.7145:     -0.1955:      1.0276:     YES     : 423
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.7771:      1.8690:      1.8668:      0.0022:      1.0303:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      0.5330:      1.9680:      1.9441:      0.0239:      9.0310:     NO      : 426
#:C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                         :    -10.8397:      1.5680:      1.2734:      0.2946:      6.0382:     NO      : 431
#:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      0.4004:      1.4770:      1.9363:     -0.4593:      3.0474:     NO      : 434
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -1.7041:      1.6990:      1.8122:     -0.1132:      3.0280:     NO      : 435
