This file contains prediction for the invisible validation set

Data taken from file #ValidationSet7.txt

The average of DefectSMILES =     0.00521
Substance falls into domain of applicability if DefectSMILES <      0.01041

Rm2(x,y) calculation for validation set from input file
n           =    1846
r2          =    0.8072
r02         =    0.7727
rr02        =    0.8071
(r2-r02)/r2 =    0.0427 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9696 should be 0.85 <  k < 1.15
kk          =    0.9938 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6573 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1846
r2          =    0.8072
r02         =    0.8071
rr02        =    0.7727
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0427 should be < 0.1
k           =    0.9938 should be 0.85 <  k < 1.15
kk          =    0.9696 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8020 should be > 0.5

Average Rm2 = 0.7297 should be larger 0.5
Delta Rm2 = 0.1447 should be lower 0.2

IIC(validation)             =   0.8846
CII(validation)             =   0.8871
RMSE(validation)            =   2.1935
MAE(validation)             =   1.6510
CCC(validation)             =   0.8944
Y-randomization(validation) =   0.0005

### Q2 is not calculated because the list of SMILES/quasi-SMILES is too large


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              6:N1C=NN=N1                                                                                                                                                                                                                           :      2.8990:      6.2140:      7.0514:     -0.8374:      0.0000:    YES   
*:             17:NC(=O)NO                                                                                                                                                                                                                            :      6.2330:     10.2660:     10.7373:     -0.4713:      0.0001:    YES   
*:             30:NC(S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                                            :     11.4695:     15.9830:     16.5264:     -0.5434:      0.0001:    YES   
*:             61:CC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                        :      2.5343:      7.4950:      6.6482:      0.8468:      0.0001:    YES   
*:             70:NC(=O)N=NC(N)=O                                                                                                                                                                                                                     :      7.8761:     15.4670:     12.5538:      2.9132:      0.0000:    YES   
*:             83:OS(=O)(=O)C=C                                                                                                                                                                                                                       :      3.6454:      7.4520:      7.8766:     -0.4246:      0.0000:    YES   
*:             99:NOCC(O)=O                                                                                                                                                                                                                           :      5.1049:      9.9320:      9.4901:      0.4419:      0.0001:    YES   
*:            145:CCS(O)(=O)=O                                                                                                                                                                                                                        :      4.7755:      7.7770:      9.1260:     -1.3490:      0.0000:    YES   
*:            154:CCN                                                                                                                                                                                                                                 :      1.6934:      4.9960:      5.7186:     -0.7226:      0.0000:    YES   
*:            170:CNC(=N)NN(O)O                                                                                                                                                                                                                       :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            172:CN(N)C(=N)NN(O)O                                                                                                                                                                                                                    :     13.7479:     20.4440:     19.0453:      1.3987:      0.0000:    YES   
*:            226:NC1=NC(=NC(=N1)S)S                                                                                                                                                                                                                  :      5.9001:      4.6680:     10.3693:     -5.7013:      0.0001:    YES   
*:            239:OC(C(O)=O)C(O)=O                                                                                                                                                                                                                    :      7.1772:     12.1970:     11.7811:      0.4159:      0.0000:    YES   
*:            242:OCCC#N                                                                                                                                                                                                                              :      2.2896:      8.8300:      6.3777:      2.4523:      0.0000:    YES   
*:            284:NC(=O)NCOC(S)=S                                                                                                                                                                                                                     :      4.9269:     11.3720:      9.2934:      2.0786:      0.0000:    YES   
*:            295:CC=NC(N)=S                                                                                                                                                                                                                          :      2.2820:      3.8730:      6.3693:     -2.4963:      0.0000:    YES   
*:            297:CCC1=NN=NN1                                                                                                                                                                                                                         :      3.6619:      6.0480:      7.8948:     -1.8468:      0.0000:    YES   
*:            301:NC(=O)NC(=O)NC(N)=O                                                                                                                                                                                                                 :     11.8131:     17.9100:     16.9062:      1.0038:      0.0000:    YES   
*:            323:C1OCOCO1                                                                                                                                                                                                                            :      1.7448:      6.7060:      5.7755:      0.9305:      0.0000:    YES   
*:            328:OC[CH](O)C(O)=O                                                                                                                                                                                                                     :      5.7753:      8.3820:     10.2313:     -1.8493:      0.0000:    YES   
*:            331:OC(=O)CCS(O)(=O)=O                                                                                                                                                                                                                  :      6.6563:     12.9070:     11.2053:      1.7017:      0.0000:    YES   
*:            334:SCC=C                                                                                                                                                                                                                               :      0.5369:      2.4650:      4.4400:     -1.9750:      0.0000:    YES   
*:            338:NCC=C                                                                                                                                                                                                                               :      1.8267:      5.0020:      5.8659:     -0.8639:      0.0000:    YES   
*:            343:CCC(N)=O                                                                                                                                                                                                                            :      2.3101:      7.8300:      6.4004:      1.4296:      0.0000:    YES   
*:            362:CC(=O)NCS(O)(=O)=O                                                                                                                                                                                                                  :      8.4407:     11.7080:     13.1779:     -1.4699:      0.0000:    YES   
*:            379:ON(O)NC1=NCCN1N=O                                                                                                                                                                                                                   :     12.6152:     18.9870:     17.7930:      1.1940:      0.0001:    YES   
*:            383:CCC(=O)NN                                                                                                                                                                                                                           :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            393:CNC(=S)NC                                                                                                                                                                                                                           :      4.0340:      6.1190:      8.3062:     -2.1872:      0.0000:    YES   
*:            395:NNC(=O)CC(=O)NN                                                                                                                                                                                                                     :      9.0683:     16.3280:     13.8718:      2.4562:      0.0000:    YES   
*:            421:C[CH](CO)S(O)(=O)=O                                                                                                                                                                                                                 :      5.4785:     12.0910:      9.9032:      2.1878:      0.0000:    YES   
*:            422:CS(=O)(=O)CS(C)(=O)=O                                                                                                                                                                                                               :      5.3139:      9.2770:      9.7212:     -0.4442:      0.0000:    YES   
*:            428:C[CH](O)CN                                                                                                                                                                                                                          :      3.8911:      9.3120:      8.1482:      1.1638:      0.0000:    YES   
*:            440:CCC1(C)NN1                                                                                                                                                                                                                          :      2.9171:      4.7670:      7.0715:     -2.3045:      0.0000:    YES   
*:            457:C[CH](CO)OC(=O)NN                                                                                                                                                                                                                   :      6.9727:     13.9710:     11.5551:      2.4159:      0.0000:    YES   
*:            495:CCCOS(C)(=O)=O                                                                                                                                                                                                                      :      2.0990:      5.1490:      6.1671:     -1.0181:      0.0000:    YES   
*:            535:CN(C)CCS(O)(=O)=O                                                                                                                                                                                                                   :      6.9724:     11.0810:     11.5547:     -0.4737:      0.0000:    YES   
*:            563:N#CC=CC#N                                                                                                                                                                                                                           :      3.5196:      6.5130:      7.7375:     -1.2245:      0.0001:    YES   
*:            579:OC(=O)C1=NC(=NC(=N1)O)O                                                                                                                                                                                                             :     10.1026:     18.5800:     15.0152:      3.5648:      0.0000:    YES   
*:            584:OC1=C2N=NNC2=NC=N1                                                                                                                                                                                                                  :      7.2202:     14.0820:     11.8286:      2.2534:      0.0001:    YES   
*:            587:N=C1N=CN=C2NSN=C12                                                                                                                                                                                                                  :      1.5333:      8.1940:      5.5416:      2.6524:      0.0001:    YES   
*:            612:O=C1CC(=O)NC(=O)N1                                                                                                                                                                                                                  :      6.6389:     12.9360:     11.1860:      1.7500:      0.0000:    YES   
*:            620:SC1=CC(=NC=N1)S                                                                                                                                                                                                                     :      3.2499:      4.3820:      7.4393:     -3.0573:      0.0000:    YES   
*:            652:CN1C(=O)CSC1=S                                                                                                                                                                                                                      :      3.4196:      7.2420:      7.6270:     -0.3850:      0.0000:    YES   
*:            659:O=C1CCC(=O)N1                                                                                                                                                                                                                       :      2.8277:      7.5970:      6.9726:      0.6244:      0.0000:    YES   
*:            687:NC(=O)NC(=O)CC#N                                                                                                                                                                                                                    :      8.3361:     13.3490:     13.0623:      0.2867:      0.0001:    YES   
*:            697:NS(=O)(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                         :      9.1231:     16.0160:     13.9324:      2.0836:      0.0001:    YES   
*:            704:NC1=NC(=NC=C1)S                                                                                                                                                                                                                     :      5.4707:      8.4100:      9.8946:     -1.4846:      0.0000:    YES   
*:            715:CC1=NNC(=O)C1                                                                                                                                                                                                                       :      4.2433:      7.7570:      8.5376:     -0.7806:      0.0000:    YES   
*:            732:ON1C(=O)CCNC1=O                                                                                                                                                                                                                     :      7.3590:     11.8510:     11.9822:     -0.1312:      0.0001:    YES   
*:            746:NC(=O)C1=C(N)NN=C1                                                                                                                                                                                                                  :      8.1611:     15.2710:     12.8689:      2.4021:      0.0000:    YES   
*:            763:NC1=NC(=C(N)C(=N1)N=O)N                                                                                                                                                                                                             :     10.1861:     14.3210:     15.1076:     -0.7866:      0.0001:    YES   
*:            764:NNC1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                                                                                      :      9.3199:     14.5410:     14.1499:      0.3911:      0.0001:    YES   
*:            765:N=C1NC(=N)N2C(=N)NNC2=N1                                                                                                                                                                                                            :     11.5623:     20.8150:     16.6291:      4.1859:      0.0001:    YES   
*:            774:OC(=O)C1CC1                                                                                                                                                                                                                         :      1.5416:      6.3710:      5.5508:      0.8202:      0.0000:    YES   
*:            821:S=C1SCCCS1                                                                                                                                                                                                                          :      0.1917:      5.5030:      4.0584:      1.4446:      0.0001:    YES   
*:            832:O=C1CCNC1                                                                                                                                                                                                                           :      2.8605:      7.0070:      7.0089:     -0.0019:      0.0000:    YES   
*:            836:O=C1CSCCN1                                                                                                                                                                                                                          :      2.9736:      9.9360:      7.1340:      2.8020:      0.0000:    YES   
*:            852:CS(=O)(=O)OCCC#N                                                                                                                                                                                                                    :      6.1706:      8.6540:     10.6683:     -2.0143:      0.0001:    YES   
*:            853:N[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                                :      7.6451:     13.9550:     12.2984:      1.6566:      0.0000:    YES   
*:            865:CC1=NC(=NC(=N1)N)N                                                                                                                                                                                                                  :      7.4944:      9.2280:     12.1318:     -2.9038:      0.0000:    YES   
*:            874:NC1=C(N)C(=NC(=N1)S)N                                                                                                                                                                                                               :      8.1405:     15.3130:     12.8461:      2.4669:      0.0001:    YES   
*:            885:CC(=NO)C(C)=NO                                                                                                                                                                                                                      :      4.4654:      9.2060:      8.7832:      0.4228:      0.0001:    YES   
*:            945:CC1OCCO1                                                                                                                                                                                                                            :      1.0085:      4.5290:      4.9614:     -0.4324:      0.0000:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                                                                          :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:            965:CC(=O)OCCO                                                                                                                                                                                                                          :      3.1128:      8.0700:      7.2878:      0.7822:      0.0000:    YES   
*:            999:CC(=O)NCCO                                                                                                                                                                                                                          :      4.0949:     11.9240:      8.3736:      3.5504:      0.0000:    YES   
*:           1053:NC(=S)NN=C[CH](O)CO                                                                                                                                                                                                                 :      6.2488:     12.0020:     10.7547:      1.2473:      0.0000:    YES   
*:           1097:CNS(=O)(=O)C1=C(N)N=CN1C                                                                                                                                                                                                            :      8.7790:     11.3120:     13.5520:     -2.2400:      0.0001:    YES   
*:           1116:CC(C)(C)OC(S)=S                                                                                                                                                                                                                     :     -0.0262:      4.3380:      3.8176:      0.5204:      0.0000:    YES   
*:           1159:OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                                                                          :      7.9470:      8.9170:     12.6322:     -3.7152:      0.0000:    YES   
*:           1201:CNC(=O)OC(C)C                                                                                                                                                                                                                       :      5.0582:      6.8150:      9.4386:     -2.6236:      0.0000:    YES   
*:           1218:CO[CH](C)[CH](N)C(O)=O                                                                                                                                                                                                              :      5.9031:     10.6350:     10.3726:      0.2624:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                                         :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1235:N[CH]1O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                                                        :      7.0788:     13.9510:     11.6723:      2.2787:      0.0000:    YES   
*:           1253:OCCN1CNC(=O)NC1                                                                                                                                                                                                                     :      8.8378:     11.8510:     13.6170:     -1.7660:      0.0000:    YES   
*:           1285:CN(C)C(=S)SCCN                                                                                                                                                                                                                      :      3.1756:      7.7990:      7.3573:      0.4417:      0.0000:    YES   
*:           1315:CC(C)CCS(O)(=O)=O                                                                                                                                                                                                                   :      4.2790:      7.4080:      8.5770:     -1.1690:      0.0000:    YES   
*:           1329:O[CH](CCC[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                               :     12.9483:     20.0490:     18.1612:      1.8878:      0.0001:    YES   
*:           1370:NCCCCCN                                                                                                                                                                                                                             :      3.1360:      8.6160:      7.3134:      1.3026:      0.0000:    YES   
*:           1392:[O-][N+](=O)C1=CC=NC=C1                                                                                                                                                                                                             :      3.4739:      7.5560:      7.6870:     -0.1310:      0.0000:    YES   
*:           1400:OC1=C(C=NC=C1)[N+]([O-])=O                                                                                                                                                                                                          :      3.8567:      8.0390:      8.1102:     -0.0712:      0.0000:    YES   
*:           1421:OC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                                               :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1441:OS(=O)(=O)C1=NC(=C2NC(=O)NC2=N1)S                                                                                                                                                                                                   :     12.8184:     16.7280:     18.0177:     -1.2897:      0.0001:    YES   
*:           1453:NC1=C2NC(=S)SC2=NC=N1                                                                                                                                                                                                               :      6.1557:     10.0440:     10.6519:     -0.6079:      0.0001:    YES   
*:           1483:CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                            :      3.3553:      4.6310:      7.5558:     -2.9248:      0.0000:    YES   
*:           1484:OCN1C(=O)C=CC1=O                                                                                                                                                                                                                    :      4.7600:     10.9960:      9.1088:      1.8872:      0.0000:    YES   
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                                                                                                                    :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1487:OS(=O)(=O)C1=CC=CC=N1                                                                                                                                                                                                               :      4.2752:      9.8930:      8.5729:      1.3201:      0.0000:    YES   
*:           1491:OS(=O)(=O)C1=CC=[N+]([O-])C=C1                                                                                                                                                                                                      :      4.4086:     16.4830:      8.7204:      7.7626:      0.0001:    YES   
*:           1522:NN1C=NC2=C(O)N=CN=C12                                                                                                                                                                                                               :      9.6159:     16.5510:     14.4772:      2.0738:      0.0001:    YES   
*:           1529:NC1=NC(=C2N=CNC2=N1)S                                                                                                                                                                                                               :      8.7948:      9.0270:     13.5694:     -4.5424:      0.0001:    YES   
*:           1556:NC(=O)CC1=CSC=N1                                                                                                                                                                                                                    :      4.6311:     12.1920:      8.9664:      3.2256:      0.0000:    YES   
*:           1569:CN1C(=O)NC=CC1=O                                                                                                                                                                                                                    :      6.5444:      9.7210:     11.0815:     -1.3605:      0.0000:    YES   
*:           1580:CC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                                 :      8.0944:     12.8120:     12.7951:      0.0169:      0.0000:    YES   
*:           1604:CN1C=NC2=NC=NS(=C12)(O)=O                                                                                                                                                                                                           :      8.0460:     12.0800:     12.7416:     -0.6616:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                            :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1632:CC1=CCC(=O)O1                                                                                                                                                                                                                       :      2.8990:      3.0220:      7.0515:     -4.0295:      0.0000:    YES   
*:           1689:CC1=CC(=NC(=N1)O)N                                                                                                                                                                                                                  :      6.5259:     12.9280:     11.0611:      1.8669:      0.0000:    YES   
*:           1700:CC1=C(N)C(=NC(=N1)O)O                                                                                                                                                                                                               :      8.8722:     16.9100:     13.6550:      3.2550:      0.0000:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                                     :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    YES   
*:           1743:CC(CC=C)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                  :      2.4897:      7.2540:      6.5989:      0.6551:      0.0001:    YES   
*:           1761:CSC1=NC(=CC(=N1)N)N                                                                                                                                                                                                                 :      7.2116:     12.3840:     11.8191:      0.5649:      0.0000:    YES   
*:           1766:CC(C)(O)C#C                                                                                                                                                                                                                         :      2.3828:      5.9830:      6.4807:     -0.4977:      0.0001:    YES   
*:           1799:CCC=CC(O)=O                                                                                                                                                                                                                         :      2.6557:      6.2210:      6.7825:     -0.5615:      0.0000:    YES   
*:           1815:C[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                                :      5.9839:     11.1440:     10.4619:      0.6821:      0.0000:    YES   
*:           1828:N[CH]1CCCC1=O                                                                                                                                                                                                                       :      1.2835:      7.1020:      5.2654:      1.8366:      0.0000:    YES   
*:           1843:O=CN1CCOCC1                                                                                                                                                                                                                         :      2.3738:      9.2960:      6.4708:      2.8252:      0.0000:    YES   
*:           1845:N[CH](CC=C)C(O)=O                                                                                                                                                                                                                   :      3.9742:      8.7080:      8.2401:      0.4679:      0.0000:    YES   
*:           1852:CN(C)C(=S)SCC(O)=O                                                                                                                                                                                                                  :      4.2968:      9.0610:      8.5967:      0.4643:      0.0000:    YES   
*:           1853:COC(=O)CCSC(N)=S                                                                                                                                                                                                                    :      3.4280:      7.1160:      7.6362:     -0.5202:      0.0000:    YES   
*:           1859:CCOC(=O)CC(N)=O                                                                                                                                                                                                                     :      3.8721:     10.4510:      8.1272:      2.3238:      0.0000:    YES   
*:           1886:NC(=N)N[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                          :     11.1698:     19.1240:     16.1950:      2.9290:      0.0000:    YES   
*:           1897:NC1=NC(=NC(=N1)N)SCCO                                                                                                                                                                                                               :      9.0014:     13.5300:     13.7979:     -0.2679:      0.0001:    YES   
*:           1904:N#CCN1CCCC1                                                                                                                                                                                                                         :      3.0644:      7.9280:      7.2343:      0.6937:      0.0001:    YES   
*:           1928:CCOC(=O)N=NC(=O)OCC                                                                                                                                                                                                                 :      6.1874:      4.7520:     10.6868:     -5.9348:      0.0000:    YES   
*:           1957:O=CC1CCCC1                                                                                                                                                                                                                          :     -0.3445:      4.0320:      3.4657:      0.5663:      0.0000:    YES   
*:           1967:CCC(C)=CC(O)=O                                                                                                                                                                                                                      :      2.5383:      6.0260:      6.6527:     -0.6267:      0.0000:    YES   
*:           1968:CCOC(=O)C=CC                                                                                                                                                                                                                        :      1.3620:      3.7170:      5.3522:     -1.6352:      0.0000:    YES   
*:           1999:CC1(C)COC(=O)[CH]1O                                                                                                                                                                                                                 :      2.4153:      4.5500:      6.5167:     -1.9667:      0.0000:    YES   
*:           2052:OC(=O)CCS(=O)(=O)CCC(O)=O                                                                                                                                                                                                           :      7.4819:     15.2160:     12.1180:      3.0980:      0.0000:    YES   
*:           2077:OC[CH](C=C)N1CC1                                                                                                                                                                                                                    :      1.6847:      8.9870:      5.7090:      3.2780:      0.0000:    YES   
*:           2098:CC(C)N1CCOC1=O                                                                                                                                                                                                                      :      2.4742:      6.8300:      6.5819:      0.2481:      0.0000:    YES   
*:           2123:N[CH](CCC(O)=O)CC(O)=O                                                                                                                                                                                                              :      7.3530:     15.0090:     11.9755:      3.0335:      0.0000:    YES   
*:           2133:OC(=O)CCNCCC(O)=O                                                                                                                                                                                                                   :      7.1702:     14.7900:     11.7734:      3.0166:      0.0000:    YES   
*:           2138:CC(C)(CCO[N+]([O-])=O)C(O)=O                                                                                                                                                                                                        :      5.4700:      8.3390:      9.8937:     -1.5547:      0.0000:    YES   
*:           2143:CC(=C)CNC(C)=S                                                                                                                                                                                                                      :      1.4227:      4.5360:      5.4194:     -0.8834:      0.0000:    YES   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                                                                                 :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2160:CN1C(=O)N[CH](NC(N)=O)[CH](N)C1=O                                                                                                                                                                                                   :     13.7079:     20.9910:     19.0010:      1.9900:      0.0001:    YES   
*:           2162:CC=CC(C)C                                                                                                                                                                                                                           :     -0.5506:      0.3740:      3.2378:     -2.8638:      0.0000:    YES   
*:           2172:CCC(=O)NN=C(C)C                                                                                                                                                                                                                     :      3.2677:      7.1550:      7.4591:     -0.3041:      0.0000:    YES   
*:           2177:CC(NC(C)=O)NC(C)=O                                                                                                                                                                                                                  :      5.9902:      8.2640:     10.4689:     -2.2049:      0.0000:    YES   
*:           2213:C[CH]1CNCCN1C(S)=S                                                                                                                                                                                                                  :      3.3625:      7.1660:      7.5638:     -0.3978:      0.0001:    YES   
*:           2224:C[CH]1C[CH](NC(N)=O)NC(=O)N1                                                                                                                                                                                                        :     10.3084:     17.5270:     15.2428:      2.2842:      0.0001:    YES   
*:           2242:C[CH]1CSC[CH](C)O1                                                                                                                                                                                                                  :      1.6539:      5.0230:      5.6749:     -0.6519:      0.0000:    YES   
*:           2252:O[CH](CC=C([CH](O)S(O)(=O)=O)[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                           :     20.9576:     28.1130:     27.0158:      1.0972:      0.0001:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                                                                                                       :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           2309:C[CH]1CC(C)(C)S(=O)(=O)O1                                                                                                                                                                                                           :      3.5672:      5.2580:      7.7902:     -2.5322:      0.0000:    YES   
*:           2339:CS(=O)(=O)OCCOC(=O)COS(C)(=O)=O                                                                                                                                                                                                     :      8.4511:     11.3060:     13.1895:     -1.8835:      0.0001:    YES   
*:           2340:CC(C)CSC(C)=S                                                                                                                                                                                                                       :     -0.8125:      2.8070:      2.9483:     -0.1413:      0.0000:    YES   
*:           2372:CCN(CC)COC(S)=S                                                                                                                                                                                                                     :      1.2860:      6.4660:      5.2682:      1.1978:      0.0000:    YES   
*:           2376:CN(C)CCOC(C)=O                                                                                                                                                                                                                      :      2.7694:      6.9390:      6.9081:      0.0309:      0.0000:    YES   
*:           2382:CCN(CC)CC(O)=O                                                                                                                                                                                                                      :      4.7194:      8.0200:      9.0639:     -1.0439:      0.0000:    YES   
*:           2388:CCC[C](C)(N)C(O)=O                                                                                                                                                                                                                  :      4.2093:      8.4570:      8.5001:     -0.0431:      0.0000:    YES   
*:           2394:CCOC(=O)NC(C)C                                                                                                                                                                                                                      :      3.5717:      6.6930:      7.7951:     -1.1021:      0.0000:    YES   
*:           2414:CC[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                                        :      2.6170:      8.1970:      6.7396:      1.4574:      0.0000:    YES   
*:           2429:C[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                                                                                   :     11.1641:     13.4870:     16.1888:     -2.7018:      0.0001:    YES   
*:           2444:CC(C)C(C)=NNC(N)=O                                                                                                                                                                                                                  :      5.0415:      8.5190:      9.4201:     -0.9011:      0.0000:    YES   
*:           2464:C[CH]1CN[CH](C)CN1                                                                                                                                                                                                                  :      3.4172:      8.4110:      7.6243:      0.7867:      0.0000:    YES   
*:           2484:CC[CH](C)[CH](NN)C(O)=O                                                                                                                                                                                                             :      5.9309:     10.8360:     10.4033:      0.4327:      0.0000:    YES   
*:           2494:NNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                               :     14.9409:     16.3930:     20.3641:     -3.9711:      0.0001:    YES   
*:           2511:CNC(=N)SCCSC(=N)NC                                                                                                                                                                                                                  :      8.5043:     15.2920:     13.2483:      2.0437:      0.0001:    YES   
*:           2513:CCOC(C)(C)C                                                                                                                                                                                                                         :     -0.1252:      2.5720:      3.7080:     -1.1360:      0.0000:    YES   
*:           2532:C[CH](O)C[CH](C)CO                                                                                                                                                                                                                  :      2.1387:      6.3910:      6.2109:      0.1801:      0.0000:    YES   
*:           2540:C[CH](O)COC[CH](C)O                                                                                                                                                                                                                 :      3.7040:      8.4460:      7.9414:      0.5046:      0.0000:    YES   
*:           2556:CS(=O)(=O)OCCCCOS(C)(=O)=O                                                                                                                                                                                                          :      6.5970:      9.2870:     11.1397:     -1.8527:      0.0001:    YES   
*:           2587:C[CH](CCO)N(C)C                                                                                                                                                                                                                     :      2.7207:      8.5060:      6.8544:      1.6516:      0.0000:    YES   
*:           2593:CC(C)N(C)CCO                                                                                                                                                                                                                        :      2.0566:      8.5060:      6.1202:      2.3858:      0.0000:    YES   
*:           2621:NCCOCCOCCN                                                                                                                                                                                                                          :      4.1706:     12.6020:      8.4573:      4.1447:      0.0000:    YES   
*:           2627:CS(=O)(=O)NCCCCNS(C)(=O)=O                                                                                                                                                                                                          :      7.4590:      9.1650:     12.0927:     -2.9277:      0.0001:    YES   
*:           2640:[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                               :      3.6747:      7.0760:      7.9090:     -0.8330:      0.0001:    YES   
*:           2644:[O-][N+](=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                              :      5.3095:      7.8630:      9.7163:     -1.8533:      0.0001:    YES   
*:           2662:OC1=CC(=O)C(=CC1=O)O                                                                                                                                                                                                                :      5.7458:      5.7280:     10.1986:     -4.4706:      0.0000:    YES   
*:           2707:OC1=C2N=CNC2=CC=N1                                                                                                                                                                                                                  :      5.7400:     13.3020:     10.1923:      3.1097:      0.0000:    YES   
*:           2718:COC(=O)C1=C(C(=NC(=N1)O)O)[N+]([O-])=O                                                                                                                                                                                              :     10.1895:     14.5950:     15.1113:     -0.5163:      0.0001:    YES   
*:           2763:CC(=O)C1=C(O)N=C(O)N=C1                                                                                                                                                                                                             :      8.1842:     13.1400:     12.8944:      0.2456:      0.0000:    YES   
*:           2781:NC1=CC=C(C=C1[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                                                :      8.7200:     13.1150:     13.4867:     -0.3717:      0.0001:    YES   
*:           2803:CN1N=CC2=C(O)N=C(S)N=C12                                                                                                                                                                                                            :      7.4128:     11.7880:     12.0416:     -0.2536:      0.0001:    YES   
*:           2815:CN1C=NC2=C(O)N=C(O)N=C12                                                                                                                                                                                                            :     10.8794:     16.3380:     15.8740:      0.4640:      0.0001:    YES   
*:           2855:CSC1=C2N=CNC2=C(S)N=N1                                                                                                                                                                                                              :      6.7829:      9.0780:     11.3452:     -2.2672:      0.0001:    YES   
*:           2865:CC1=C(O)C(=O)C=C1                                                                                                                                                                                                                   :      3.7923:      4.8730:      8.0390:     -3.1660:      0.0000:    YES   
*:           2869:OC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                  :      5.9350:     14.2170:     10.4079:      3.8091:      0.0000:    YES   
*:           2877:OCC1=CC=C(O1)C=O                                                                                                                                                                                                                    :      3.4162:      9.2670:      7.6233:      1.6437:      0.0000:    YES   
*:           2899:CC1=CC=CN=C1                                                                                                                                                                                                                        :      1.5069:      5.1090:      5.5124:     -0.4034:      0.0000:    YES   
*:           2906:CN1C=CC=CC1=O                                                                                                                                                                                                                       :      2.8664:      7.6040:      7.0154:      0.5886:      0.0000:    YES   
*:           2912:CC1=CC=C(O)C=N1                                                                                                                                                                                                                     :      3.0577:      9.0920:      7.2269:      1.8651:      0.0000:    YES   
*:           2915:OCC1=CC=NC=C1                                                                                                                                                                                                                       :      2.2699:      9.5450:      6.3560:      3.1890:      0.0000:    YES   
*:           2950:NC1=C(O)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                         :      9.6706:     16.0340:     14.5376:      1.4964:      0.0000:    YES   
*:           2951:O[CH](C1=CC=NC=C1)S(O)(=O)=O                                                                                                                                                                                                        :      8.0017:     16.3120:     12.6927:      3.6193:      0.0000:    YES   
*:           3000:NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                :      5.7341:     11.1570:     10.1857:      0.9713:      0.0001:    YES   
*:           3058:CC1=CC(=NC(=N1)O)C                                                                                                                                                                                                                  :      4.8647:      9.4320:      9.2246:      0.2074:      0.0000:    YES   
*:           3064:CC1=NC(=C(S1)C(N)=O)C                                                                                                                                                                                                               :      5.5003:     11.7170:      9.9273:      1.7897:      0.0000:    YES   
*:           3087:NC1=C(C=CC=C1)S(N)(=O)=O                                                                                                                                                                                                            :      6.7431:      9.8270:     11.3012:     -1.4742:      0.0000:    YES   
*:           3088:CCOC(=O)C1=CSC(=N)N1                                                                                                                                                                                                                :      5.4053:      9.3850:      9.8222:     -0.4372:      0.0000:    YES   
*:           3092:CC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                              :      7.7077:     11.5930:     12.3677:     -0.7747:      0.0000:    YES   
*:           3104:NNC1=C(C=CC=C1)S(O)(=O)=O                                                                                                                                                                                                           :      8.8407:     14.4290:     13.6202:      0.8088:      0.0000:    YES   
*:           3115:N#CCCSCCC#N                                                                                                                                                                                                                         :      3.9924:      9.6230:      8.2602:      1.3628:      0.0001:    YES   
*:           3157:CCOC(=S)SCC#C                                                                                                                                                                                                                       :     -0.3377:      5.7670:      3.4731:      2.2939:      0.0001:    YES   
*:           3172:CC(=O)[CH]1CCOC1=O                                                                                                                                                                                                                  :      2.1472:      7.1610:      6.2203:      0.9407:      0.0000:    YES   
*:           3210:CC=CC=CC=NO                                                                                                                                                                                                                         :      1.8297:      4.9390:      5.8693:     -0.9303:      0.0001:    YES   
*:           3225:CCCOC(=O)CSC#N                                                                                                                                                                                                                      :      3.9867:      6.7350:      8.2539:     -1.5189:      0.0001:    YES   
*:           3234:ON=C1CC[CH](C1)C(O)=O                                                                                                                                                                                                               :      4.5807:     10.3460:      8.9107:      1.4353:      0.0001:    YES   
*:           3243:CC1=CC(=NC(=N1)N)C                                                                                                                                                                                                                  :      4.5063:      5.3510:      8.8283:     -3.4773:      0.0000:    YES   
*:           3250:NC1=CC(=CC(=C1)N)N                                                                                                                                                                                                                  :      6.4712:     12.6230:     11.0007:      1.6223:      0.0000:    YES   
*:           3297:CC1=C(NN)C=CC=C1                                                                                                                                                                                                                    :      4.0425:      8.0570:      8.3156:     -0.2586:      0.0000:    YES   
*:           3310:C[N+]1=CC=CC=C1C=NO                                                                                                                                                                                                                 :      9.1469:     14.0010:     13.9587:      0.0423:      0.0001:    YES   
*:           3312:CC(=O)C1=C(C)NN=C1C                                                                                                                                                                                                                 :      4.0655:      8.0870:      8.3411:     -0.2541:      0.0000:    YES   
*:           3326:CC1=CC=C(C=C1)S(=O)(=O)NN                                                                                                                                                                                                           :      6.5911:      8.7100:     11.1332:     -2.4232:      0.0000:    YES   
*:           3340:OCCCC=C1NC(=O)NC1=O                                                                                                                                                                                                                 :      7.0153:     12.7570:     11.6022:      1.1548:      0.0000:    YES   
*:           3353:CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                             :      7.6704:     12.9470:     12.3264:      0.6206:      0.0000:    YES   
*:           3423:C[CH]1C[CH](C(C)=O)C(=O)O1                                                                                                                                                                                                          :      2.9912:      7.0380:      7.1533:     -0.1153:      0.0000:    YES   
*:           3466:[O-][N+](=O)CC1=CCCCC1                                                                                                                                                                                                              :      1.4423:      3.9750:      5.4411:     -1.4661:      0.0000:    YES   
*:           3467:[O-][N+](=O)[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                    :      1.4856:      4.3490:      5.4889:     -1.1399:      0.0001:    YES   
*:           3470:CCCCOC(=O)CC#N                                                                                                                                                                                                                      :      2.7965:      6.7700:      6.9381:     -0.1681:      0.0001:    YES   
*:           3476:CC(C)(C)OC(=O)CSC#N                                                                                                                                                                                                                 :      4.8714:      6.6130:      9.2320:     -2.6190:      0.0001:    YES   
*:           3488:CC(C)NC(=O)C=CC(O)=O                                                                                                                                                                                                                :      6.1164:     12.9710:     10.6083:      2.3627:      0.0000:    YES   
*:           3495:OC[CH]1O[CH]2NC(=S)O[CH]2[CH](O)[CH]1O                                                                                                                                                                                              :      7.6329:     14.7880:     12.2850:      2.5030:      0.0001:    YES   
*:           3496:N[CH](COC(=O)CCC(O)=O)C(O)=O                                                                                                                                                                                                        :      9.0610:     16.4550:     13.8638:      2.5912:      0.0000:    YES   
*:           3502:CC1=CC(C)(C)SC(=S)N1                                                                                                                                                                                                                :      0.7249:      3.8730:      4.6479:     -0.7749:      0.0001:    YES   
*:           3504:CC(C)CC1=CSC(=S)N1                                                                                                                                                                                                                  :      1.1303:      3.4200:      5.0960:     -1.6760:      0.0000:    YES   
*:           3549:COC(OC)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                           :      8.5291:     11.7210:     13.2757:     -1.5547:      0.0000:    YES   
*:           3570:CCC[C](C)(O)C#C                                                                                                                                                                                                                     :      1.8319:      5.7380:      5.8718:     -0.1338:      0.0001:    YES   
*:           3584:OC[CH]1CCCCC1=O                                                                                                                                                                                                                     :      0.8048:      8.6060:      4.7363:      3.8697:      0.0000:    YES   
*:           3586:OC(=O)C1CCCCC1                                                                                                                                                                                                                      :      1.1035:      6.0020:      5.0664:      0.9356:      0.0000:    YES   
*:           3631:C[CH](CCC(O)=O)CC(O)=O                                                                                                                                                                                                              :      5.6918:     10.8960:     10.1390:      0.7570:      0.0000:    YES   
*:           3639:OC[CH]1OCO[CH]2COCO[CH]12                                                                                                                                                                                                           :      3.2015:     13.0610:      7.3858:      5.6752:      0.0001:    YES   
*:           3648:OC[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O                                                                                                                                                                                            :     10.4856:     10.1740:     15.4387:     -5.2647:      0.0001:    YES   
*:           3667:C[CH](O)C(=O)NCC(C)=C                                                                                                                                                                                                               :      5.5454:      7.9790:      9.9771:     -1.9981:      0.0000:    YES   
*:           3674:C[CH]1C[CH](N[CH]1C)C(O)=O                                                                                                                                                                                                          :      3.6269:      8.4710:      7.8561:      0.6149:      0.0000:    YES   
*:           3685:COC(=O)N1CCCCC1                                                                                                                                                                                                                     :      2.5471:      6.7060:      6.6624:      0.0436:      0.0000:    YES   
*:           3694:CCOC(=O)N1CCOCC1                                                                                                                                                                                                                    :      3.1374:      8.7590:      7.3150:      1.4440:      0.0000:    YES   
*:           3695:CCOC(=O)CCC(C)=NO                                                                                                                                                                                                                   :      3.0079:      7.4850:      7.1718:      0.3132:      0.0001:    YES   
*:           3720:NC(=O)NN=C1CCCCC1                                                                                                                                                                                                                   :      5.0549:      8.7520:      9.4349:     -0.6829:      0.0000:    YES   
*:           3726:C[CH](N)C(=O)NCC(=O)NCC(O)=O                                                                                                                                                                                                        :     11.6920:     15.9790:     16.7723:     -0.7933:      0.0000:    YES   
*:           3728:NC(=S)NN=C1CCCCC1                                                                                                                                                                                                                   :      2.6980:      6.1150:      6.8292:     -0.7142:      0.0000:    YES   
*:           3729:CN1CSC(=S)NCCNC(=S)SC1                                                                                                                                                                                                              :      5.9013:      5.7350:     10.3706:     -4.6356:      0.0001:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                                           :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3758:OCCN1CSC(=S)N(CCO)C1                                                                                                                                                                                                                :      5.4614:      8.1740:      9.8842:     -1.7102:      0.0001:    YES   
*:           3764:CCOC(=O)N(N=O)C(C)(C)C                                                                                                                                                                                                              :      5.1664:      7.4760:      9.5581:     -2.0821:      0.0000:    YES   
*:           3768:N[CH](CCC[CH](N)C(O)=O)C(O)=O                                                                                                                                                                                                       :      9.1922:     16.2730:     14.0088:      2.2642:      0.0000:    YES   
*:           3775:CCN1CSC(=S)N(CC)C1                                                                                                                                                                                                                  :      3.1330:      2.3000:      7.3101:     -5.0101:      0.0001:    YES   
*:           3789:C[CH](O)C1CCCC1                                                                                                                                                                                                                     :      1.4204:      5.1870:      5.4168:     -0.2298:      0.0000:    YES   
*:           3815:C[C]1(O)CCC[C]1(C)O                                                                                                                                                                                                                 :      3.3362:      6.6230:      7.5348:     -0.9118:      0.0000:    YES   
*:           3869:NC1CCCCCC1                                                                                                                                                                                                                          :      0.9573:      4.7380:      4.9049:     -0.1669:      0.0000:    YES   
*:           3913:CCCCNC[CH](O)C=O                                                                                                                                                                                                                    :      4.7720:      8.1300:      9.1221:     -0.9921:      0.0000:    YES   
*:           3930:CCOC(=O)[CH](N)CCSC                                                                                                                                                                                                                 :      4.1388:      8.0470:      8.4221:     -0.3751:      0.0000:    YES   
*:           3953:CCC(C)(C)NC(=O)NC(N)=O                                                                                                                                                                                                              :      8.1403:     11.8600:     12.8459:     -0.9859:      0.0000:    YES   
*:           3954:CCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                                 :      7.1667:     14.1750:     11.7695:      2.4055:      0.0000:    YES   
*:           3970:CN1CCN(CCO)CC1                                                                                                                                                                                                                      :      5.1129:     12.2880:      9.4989:      2.7891:      0.0000:    YES   
*:           3975:CN(C)COC(=S)SCN(C)C                                                                                                                                                                                                                 :      4.0822:      7.8700:      8.3595:     -0.4895:      0.0000:    YES   
*:           3993:CNC(=N)SCCCSC(=N)NC                                                                                                                                                                                                                 :      8.3583:     15.1690:     13.0868:      2.0822:      0.0001:    YES   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                                                                                     :      1.3678:      4.6310:      5.3587:     -0.7277:      0.0000:    YES   
*:           4008:OCCCCCCCO                                                                                                                                                                                                                           :      0.6087:      6.2680:      4.5194:      1.7486:      0.0000:    YES   
*:           4034:CCCN(CC)CC                                                                                                                                                                                                                          :      1.5715:      3.9470:      5.5839:     -1.6369:      0.0000:    YES   
*:           4035:CC[CH](C)C[CH](C)N                                                                                                                                                                                                                  :      0.2044:      4.3820:      4.0725:      0.3095:      0.0000:    YES   
*:           4043:CC[CH](N)[CH](O)C(C)C                                                                                                                                                                                                               :      3.5258:      8.8180:      7.7444:      1.0736:      0.0000:    YES   
*:           4045:CCCN(C)C[CH](C)O                                                                                                                                                                                                                    :      3.1130:      8.3820:      7.2880:      1.0940:      0.0000:    YES   
*:           4054:CC(=O)SCC[N+](C)(C)C                                                                                                                                                                                                                :      7.4460:     15.5290:     12.0783:      3.4507:      0.0000:    YES   
*:           4055:CC(=O)OCC[N+](C)(C)C                                                                                                                                                                                                                :      8.4868:     15.0800:     13.2290:      1.8510:      0.0000:    YES   
*:           4059:C[CH](O)CN(C)C[CH](C)O                                                                                                                                                                                                              :      5.4566:      9.8180:      9.8790:     -0.0610:      0.0000:    YES   
*:           4066:NCNC1=NC(=NC(=N1)NCN)N(CN)CN                                                                                                                                                                                                        :     19.7993:     16.3380:     25.7352:     -9.3972:      0.0001:    YES   
*:           4072:NCCCCCCCN                                                                                                                                                                                                                           :      2.8439:      8.3700:      6.9905:      1.3795:      0.0000:    YES   
*:           4087:[O-][N+](=O)C1=CC=CC(=C1)N=C=O                                                                                                                                                                                                      :      4.0673:      6.0370:      8.3431:     -2.3061:      0.0000:    YES   
*:           4138:OS(=O)(=O)C1=C(C=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                            :      6.4377:     13.6060:     10.9636:      2.6424:      0.0001:    YES   
*:           4172:N#CCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                              :      8.9158:     13.0300:     13.7032:     -0.6732:      0.0001:    YES   
*:           4224:OC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                                           :      8.0140:     12.9240:     12.7063:      0.2177:      0.0001:    YES   
*:           4241:NC1=NC(=C2N=CNC2=N1)SCC#N                                                                                                                                                                                                           :     10.8158:     12.9320:     15.8038:     -2.8718:      0.0001:    YES   
*:           4323:CC1=CC(=CC=C1O)[N+]([O-])=O                                                                                                                                                                                                         :      3.3243:      8.6130:      7.5216:      1.0914:      0.0000:    YES   
*:           4332:OCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                         :      2.3837:      9.0670:      6.4817:      2.5853:      0.0000:    YES   
*:           4347:NC(=O)C1=C(O)C=CC=C1O                                                                                                                                                                                                               :      7.1308:     10.4200:     11.7298:     -1.3098:      0.0000:    YES   
*:           4372:NC1=CC2=NNC=C2C=C1                                                                                                                                                                                                                  :      6.2152:      9.8960:     10.7176:     -0.8216:      0.0000:    YES   
*:           4398:NNC1=NC2=CC=CC=C2S1                                                                                                                                                                                                                 :      6.3301:     12.2580:     10.8446:      1.4134:      0.0001:    YES   
*:           4502:CN1N=NC2=C1C=CC(=C2)N                                                                                                                                                                                                               :      6.3668:      8.9550:     10.8853:     -1.9303:      0.0001:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                                              :      6.1782:      8.6400:     10.6767:     -2.0367:      0.0001:    YES   
*:           4515:CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                :      6.6022:      9.8480:     11.1454:     -1.2974:      0.0001:    YES   
*:           4523:CSC1=NC(=C2N=C(C)NC2=N1)O                                                                                                                                                                                                           :      8.9091:     13.5870:     13.6958:     -0.1088:      0.0001:    YES   
*:           4589:CC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                  :      5.0259:     10.1910:      9.4028:      0.7882:      0.0000:    YES   
*:           4608:OS(=O)(=O)SCC1=CC=CC=C1                                                                                                                                                                                                             :      4.2577:      8.8040:      8.5536:      0.2504:      0.0000:    YES   
*:           4650:CC1=CC(=NC(=C1)O)C                                                                                                                                                                                                                  :      4.4688:      9.0490:      8.7869:      0.2621:      0.0000:    YES   
*:           4660:CCOC(=O)N1C=CC=C1                                                                                                                                                                                                                   :      3.1056:      4.7170:      7.2799:     -2.5629:      0.0000:    YES   
*:           4664:CCOC(=O)C=C(C)C#N                                                                                                                                                                                                                   :      3.0173:      6.3680:      7.1822:     -0.8142:      0.0001:    YES   
*:           4679:CC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                         :      7.2854:     12.0080:     11.9008:      0.1072:      0.0000:    YES   
*:           4685:CCOC(=O)C1=C(C)C(=O)ON1                                                                                                                                                                                                             :      6.0473:      7.6480:     10.5320:     -2.8840:      0.0001:    YES   
*:           4726:NNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                                 :      5.2540:      9.4390:      9.6549:     -0.2159:      0.0000:    YES   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                                                                              :      5.2314:      7.6900:      9.6300:     -1.9400:      0.0001:    YES   
*:           4738:CNC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                              :      8.5008:     11.4830:     13.2444:     -1.7614:      0.0001:    YES   
*:           4758:NC1=NC(=C2N=CNC2=N1)SCCO                                                                                                                                                                                                            :      9.7191:     13.8630:     14.5912:     -0.7282:      0.0001:    YES   
*:           4761:CN1C(=O)N(C)C2=C(NC(=N)N2)C1=O                                                                                                                                                                                                      :     11.8723:     14.2320:     16.9717:     -2.7397:      0.0001:    YES   
*:           4811:COC1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                              :      6.5588:     10.9240:     11.0974:     -0.1734:      0.0000:    YES   
*:           4815:CNCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                        :      4.3875:      8.2760:      8.6971:     -0.4211:      0.0000:    YES   
*:           4861:COC(=O)CC1=C(NC(=S)N1)C(=O)OC                                                                                                                                                                                                       :      7.6810:      9.9870:     12.3381:     -2.3511:      0.0001:    YES   
*:           4945:C[CH](O)C1=CC=CC=C1                                                                                                                                                                                                                 :      2.3775:      6.5390:      6.4750:      0.0640:      0.0000:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                                                                                   :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4962:CC1=C(O)C(=CC(=C1)O)C                                                                                                                                                                                                               :      5.6237:     10.1490:     10.0637:      0.0853:      0.0000:    YES   
*:           4982:OC[CH]1CO[CH](O1)C2=CC=CO2                                                                                                                                                                                                          :      4.9506:     10.0590:      9.3195:      0.7395:      0.0000:    YES   
*:           4986:CS(=O)(=O)OCC1=CC(=O)C(=CO1)OS(C)(=O)=O                                                                                                                                                                                             :     10.6476:     12.0510:     15.6177:     -3.5667:      0.0001:    YES   
*:           5005:CNC1=CC(=CC=C1)C                                                                                                                                                                                                                    :      3.4858:      5.3360:      7.7002:     -2.3642:      0.0000:    YES   
*:           5009:CC1=CC(=CC(=C1)N)C                                                                                                                                                                                                                  :      2.7834:      5.6350:      6.9236:     -1.2886:      0.0000:    YES   
*:           5025:CCOC1=CC(=CC=C1)N                                                                                                                                                                                                                   :      2.6783:      6.8240:      6.8074:      0.0166:      0.0000:    YES   
*:           5070:CCOC(=O)NCC1=CC=CS1                                                                                                                                                                                                                 :      5.0223:      8.2960:      9.3988:     -1.1028:      0.0000:    YES   
*:           5137:CN(C)C1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                           :      7.9308:     10.1710:     12.6142:     -2.4432:      0.0001:    YES   
*:           5152:OCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                              :      9.2953:     17.0110:     14.1228:      2.8882:      0.0001:    YES   
*:           5155:ON(O)NC(=N)NN=CC1=CC=CC=C1                                                                                                                                                                                                          :     12.1501:     19.0730:     17.2788:      1.7942:      0.0001:    YES   
*:           5179:CC1=C(C)C=C(N)C(=C1)N                                                                                                                                                                                                               :      4.1529:      9.0870:      8.4377:      0.6493:      0.0000:    YES   
*:           5184:CC1=C(C)N=C(C)C(=N1)C                                                                                                                                                                                                               :      1.5212:      5.3640:      5.5282:     -0.1642:      0.0000:    YES   
*:           5188:CC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                            :      9.7355:     16.0860:     14.6095:      1.4765:      0.0000:    YES   
*:           5194:CCC1=NC(=C(CC(N)=O)S1)C                                                                                                                                                                                                             :      5.2082:     11.9830:      9.6044:      2.3786:      0.0000:    YES   
*:           5203:C[N+]1=CC=CC(=C1)CC(=O)NO                                                                                                                                                                                                           :     11.4857:     19.2970:     16.5443:      2.7527:      0.0001:    YES   
*:           5207:CCOC1=CN=C(OCC)N=C1                                                                                                                                                                                                                 :      4.1274:      6.7850:      8.4095:     -1.6245:      0.0000:    YES   
*:           5210:CCOC(=O)CN1C=NC(=C1)C                                                                                                                                                                                                               :      5.0451:      6.5540:      9.4240:     -2.8700:      0.0000:    YES   
*:           5223:CCOC(=O)C(CCCC#N)=NO                                                                                                                                                                                                                :      5.3884:      9.5670:      9.8036:     -0.2366:      0.0001:    YES   
*:           5238:C[CH](CC(O)=O)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                    :      9.8933:     13.4400:     14.7838:     -1.3438:      0.0001:    YES   
*:           5256:CNC1=C2N=CNC2=NC(=N1)N(C)C                                                                                                                                                                                                          :     11.4412:     11.0610:     16.4951:     -5.4341:      0.0001:    YES   
*:           5261:CN1N=C(CCN)C2=C1N=CN=C2N                                                                                                                                                                                                            :      8.5129:     15.6540:     13.2578:      2.3962:      0.0001:    YES   
*:           5262:CCN(CC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                                            :      8.3619:     11.6520:     13.0909:     -1.4389:      0.0001:    YES   
*:           5269:CCCCOC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                                           :      8.5174:      9.9000:     13.2628:     -3.3628:      0.0001:    YES   
*:           5286:CC(C)C=C1CCOC1=O                                                                                                                                                                                                                    :      0.8451:      3.7540:      4.7808:     -1.0268:      0.0000:    YES   
*:           5300:OC(=O)C[CH]1CCCC=C1                                                                                                                                                                                                                 :      1.0985:      5.9360:      5.0609:      0.8751:      0.0000:    YES   
*:           5308:CC(=O)OC(C)=C(C)C(C)=O                                                                                                                                                                                                              :      2.4766:      5.9170:      6.5844:     -0.6674:      0.0000:    YES   
*:           5311:COC(=O)C1CCC(=O)CC1                                                                                                                                                                                                                 :      2.0485:      6.9140:      6.1111:      0.8029:      0.0000:    YES   
*:           5319:CCCC[CH]1CC(=O)OC1=O                                                                                                                                                                                                                :      2.7248:      4.3120:      6.8589:     -2.5469:      0.0000:    YES   
*:           5333:CC(C)CC(=CC(O)=O)C(O)=O                                                                                                                                                                                                             :      5.9919:     11.3050:     10.4707:      0.8343:      0.0000:    YES   
*:           5340:COC(=O)CCC(=O)CC(=O)OC                                                                                                                                                                                                              :      4.8835:      9.4280:      9.2453:      0.1827:      0.0000:    YES   
*:           5343:OC[CH]1OCO[CH]2[CH]1OCO[CH]2C(O)=O                                                                                                                                                                                                  :      6.7018:     17.3400:     11.2556:      6.0844:      0.0001:    YES   
*:           5350:C1C=CC[N+]12CC=CC2                                                                                                                                                                                                                  :      6.8740:     12.9100:     11.4460:      1.4640:      0.0000:    YES   
*:           5351:O=C1NC[CH]2CCC[CH]1C2                                                                                                                                                                                                               :      1.9662:      7.7060:      6.0202:      1.6858:      0.0000:    YES   
*:           5363:CCOC(=O)N1CCC=CC1                                                                                                                                                                                                                   :      2.6803:      6.6380:      6.8097:     -0.1717:      0.0000:    YES   
*:           5366:NC(C1CC1)(C2CC2)C(O)=O                                                                                                                                                                                                              :      5.2741:      8.9210:      9.6772:     -0.7562:      0.0000:    YES   
*:           5370:OCC1=CCN2CC[CH](O)[CH]12                                                                                                                                                                                                            :      5.4003:     10.3910:      9.8167:      0.5743:      0.0001:    YES   
*:           5393:COC(=O)[CH]1CN(CCO)C(=O)C1                                                                                                                                                                                                          :      6.0698:     14.4380:     10.5569:      3.8811:      0.0000:    YES   
*:           5424:CCN1N=NC2=C1N=C(N)N=C2NCCO                                                                                                                                                                                                          :     10.7581:     15.9750:     15.7400:      0.2350:      0.0001:    YES   
*:           5431:CNC1(CCCCC1)C#N                                                                                                                                                                                                                     :      4.2606:      7.9030:      8.5567:     -0.6537:      0.0001:    YES   
*:           5434:CC=CC1=NCCN1CCO                                                                                                                                                                                                                     :      4.0855:      9.9750:      8.3632:      1.6118:      0.0000:    YES   
*:           5437:CC(C)CN1CCC(=O)NC1=S                                                                                                                                                                                                                :      4.2803:      8.5930:      8.5785:      0.0145:      0.0000:    YES   
*:           5441:CC1(C)NC(=O)C(C)(C)NC1=O                                                                                                                                                                                                            :      6.4951:      8.2730:     11.0271:     -2.7541:      0.0000:    YES   
*:           5450:NC(=O)CCSC(=S)N1CCOCC1                                                                                                                                                                                                              :      4.2327:     12.7930:      8.5259:      4.2671:      0.0001:    YES   
*:           5496:CC(C)(C)[C](C)(O)C#C                                                                                                                                                                                                                :      1.9144:      5.6160:      5.9630:     -0.3470:      0.0001:    YES   
*:           5503:CC=C[CH]1OCC[CH](C)O1                                                                                                                                                                                                               :      1.3437:      4.0920:      5.3320:     -1.2400:      0.0000:    YES   
*:           5520:OC1[CH]2CCC[CH]1COC2                                                                                                                                                                                                                :      0.8732:      8.3750:      4.8118:      3.5632:      0.0000:    YES   
*:           5569:CCOC(=O)CC1(C)OCCO1                                                                                                                                                                                                                 :      3.1437:      6.9070:      7.3220:     -0.4150:      0.0000:    YES   
*:           5572:CC(C)C(OC(C)=O)OC(C)=O                                                                                                                                                                                                              :      3.6755:      6.0100:      7.9099:     -1.8999:      0.0000:    YES   
*:           5578:OC(=O)CCCCCCC(O)=O                                                                                                                                                                                                                  :      3.9651:     10.7750:      8.2301:      2.5449:      0.0000:    YES   
*:           5633:CC(C)OC(=O)N1CCCC1                                                                                                                                                                                                                  :      3.3176:      6.5830:      7.5142:     -0.9312:      0.0000:    YES   
*:           5653:CC1(C)[CH](N)C[CH]1CC(O)=O                                                                                                                                                                                                          :      4.4041:      9.8660:      8.7153:      1.1507:      0.0000:    YES   
*:           5654:CC(C)OC(=O)NCC(C)=C                                                                                                                                                                                                                 :      4.5625:      6.5020:      8.8905:     -2.3885:      0.0000:    YES   
*:           5670:CCOC(=O)CNCC(=O)OCC                                                                                                                                                                                                                 :      6.5327:      7.1790:     11.0686:     -3.8896:      0.0000:    YES   
*:           5705:CN1[CH]2CC[CH]1CC(N)C2                                                                                                                                                                                                              :      3.6251:      8.5210:      7.8542:      0.6668:      0.0001:    YES   
*:           5724:CCC(CC)C(=O)NC(=O)NC                                                                                                                                                                                                                :      6.5004:      9.1330:     11.0329:     -1.8999:      0.0000:    YES   
*:           5734:CN(C)CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                            :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5753:C1CN2CN1CN3CCN(C2)C3                                                                                                                                                                                                                :      9.8169:      5.5410:     14.6994:     -9.1584:      0.0001:    YES   
*:           5780:OCCC1CCCCC1                                                                                                                                                                                                                         :     -0.3063:      5.0640:      3.5079:      1.5561:      0.0000:    YES   
*:           5808:CCC(CC)OC(=O)CC                                                                                                                                                                                                                     :      1.7072:      3.1410:      5.7338:     -2.5928:      0.0000:    YES   
*:           5809:OCCOC1CCCCC1                                                                                                                                                                                                                        :      0.2840:      7.1190:      4.1605:      2.9585:      0.0000:    YES   
*:           5813:CC[CH](C(O)=O)C(C)(C)C                                                                                                                                                                                                              :      2.5998:      5.5230:      6.7207:     -1.1977:      0.0000:    YES   
*:           5828:CCC(C)(C)SCCC(O)=O                                                                                                                                                                                                                  :      2.5187:      7.6180:      6.6310:      0.9870:      0.0000:    YES   
*:           5849:CC(C)CC(=O)OC[CH](O)CO                                                                                                                                                                                                              :      4.8139:      9.0150:      9.1684:     -0.1534:      0.0000:    YES   
*:           5851:CCS(=O)(=O)C(CC=C)S(=O)(=O)CC                                                                                                                                                                                                       :      5.0871:      8.7880:      9.4705:     -0.6825:      0.0001:    YES   
*:           5882:CCCC(=O)NC(C)(C)C                                                                                                                                                                                                                   :      2.8035:      6.9960:      6.9459:      0.0501:      0.0000:    YES   
*:           5922:CCOC(=O)CCCN(C)C                                                                                                                                                                                                                    :      3.2796:      6.6930:      7.4722:     -0.7792:      0.0000:    YES   
*:           5923:CC(C)C(=O)OCCN(C)C                                                                                                                                                                                                                  :      4.1961:      6.6930:      8.4855:     -1.7925:      0.0000:    YES   
*:           5937:OCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                             :     14.7050:     14.9870:     20.1034:     -5.1164:      0.0001:    YES   
*:           5940:CC(CC(C)(C)C)=NNC(N)=O                                                                                                                                                                                                              :      4.8637:      8.2720:      9.2235:     -0.9515:      0.0000:    YES   
*:           5986:CC(C)(C)CC(C)(C)O                                                                                                                                                                                                                   :      0.7862:      4.5090:      4.7157:     -0.2067:      0.0000:    YES   
*:           6041:CCN(CC)C(C)(C)CO                                                                                                                                                                                                                    :      2.2444:      8.2590:      6.3277:      1.9313:      0.0000:    YES   
*:           6043:CC(C)NCCC[CH](C)O                                                                                                                                                                                                                   :      2.9669:      8.4780:      7.1265:      1.3515:      0.0000:    YES   
*:           6046:CCCCCN(C)CCO                                                                                                                                                                                                                        :      2.1886:      8.2590:      6.2660:      1.9930:      0.0000:    YES   
*:           6069:CC[N+](CC)(CC)CC                                                                                                                                                                                                                    :      5.5117:     12.0870:      9.9399:      2.1471:      0.0000:    YES   
*:           6085:[O-][N+](=O)C1=CC=C(O1)SC2=CC=C(O2)[N+]([O-])=O                                                                                                                                                                                     :      8.3761:      9.3120:     13.1065:     -3.7945:      0.0001:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                                             :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6173:CC(=O)C1=CC(=C(O)C(=C1O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                   :      8.7437:      7.6820:     13.5129:     -5.8309:      0.0001:    YES   
*:           6174:SC1=C2C=CC=CC2=NN=C1                                                                                                                                                                                                                :      3.3266:      7.5650:      7.5242:      0.0408:      0.0000:    YES   
*:           6191:O=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.7304:      7.2720:      5.7595:      1.5125:      0.0000:    YES   
*:           6266:COC1=CC(=C(C=C1)[N+]([O-])=O)C=O                                                                                                                                                                                                    :      3.3286:      8.5040:      7.5264:      0.9776:      0.0000:    YES   
*:           6276:COC1=C(O)C(=C(C=O)C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      5.8105:      8.9870:     10.2702:     -1.2832:      0.0000:    YES   
*:           6286:NC1=CC2=C(C=CS2)C=C1                                                                                                                                                                                                                :      3.2397:      6.9960:      7.4281:     -0.4321:      0.0001:    YES   
*:           6315:CCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                            :      7.3946:      9.7960:     12.0215:     -2.2255:      0.0001:    YES   
*:           6321:NC(=O)NNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                :     12.0762:     19.8180:     17.1971:      2.6209:      0.0001:    YES   
*:           6327:N#CCNC1=CC=CC=C1                                                                                                                                                                                                                    :      4.8066:      8.7620:      9.1604:     -0.3984:      0.0001:    YES   
*:           6352:CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                    :      5.3728:     10.6130:      9.7864:      0.8266:      0.0001:    YES   
*:           6495:OC(=O)CC1=CC=C(O)C=C1                                                                                                                                                                                                               :      4.5425:     11.3370:      8.8684:      2.4686:      0.0000:    YES   
*:           6510:CS(=O)(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                                          :      4.4352:      8.5070:      8.7498:     -0.2428:      0.0000:    YES   
*:           6518:O=C1OC(=O)[CH]2[CH]3CC[CH](O3)[CH]12                                                                                                                                                                                                :      3.9893:      7.9790:      8.2568:     -0.2778:      0.0001:    YES   
*:           6535:CC1=CC=C(C=N)C=C1                                                                                                                                                                                                                   :      1.0701:      3.7060:      5.0295:     -1.3235:      0.0000:    YES   
*:           6543:CC1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                                :      3.2162:      8.6130:      7.4021:      1.2109:      0.0000:    YES   
*:           6553:NCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      3.1783:      7.6970:      7.3602:      0.3368:      0.0000:    YES   
*:           6554:CC(=O)C1=CC=C(C)N=C1                                                                                                                                                                                                                :      2.0545:      7.8480:      6.1179:      1.7301:      0.0000:    YES   
*:           6559:CNC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      4.2106:      8.3130:      8.5014:     -0.1884:      0.0000:    YES   
*:           6610:OC1=CC=CC(=C1)NC(=O)CS                                                                                                                                                                                                              :      5.7379:     13.6420:     10.1900:      3.4520:      0.0000:    YES   
*:           6612:CC1=C(C(=CC(=C1)O)C)[N+]([O-])=O                                                                                                                                                                                                    :      4.0722:      8.5700:      8.3485:      0.2215:      0.0000:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                                                                              :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6636:NC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                                              :      7.2255:     11.2270:     11.8345:     -0.6075:      0.0000:    YES   
*:           6637:COC1=CC(=C(C=C1)[N+]([O-])=O)C                                                                                                                                                                                                      :      2.8958:      5.8570:      7.0479:     -1.1909:      0.0000:    YES   
*:           6649:CCOC(=O)C1=C(O)C=C(O)N=C1                                                                                                                                                                                                           :      7.6671:     12.0850:     12.3227:     -0.2377:      0.0000:    YES   
*:           6667:CC(=S)NC1=CC=CC=C1                                                                                                                                                                                                                  :      1.4881:      5.4490:      5.4917:     -0.0427:      0.0000:    YES   
*:           6676:C[CH](N=[N+]=[N-])C1=CC=CC=C1                                                                                                                                                                                                       :      1.0807:      4.7210:      5.0413:     -0.3203:      0.0001:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                                :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6697:NC(=O)NNC(=O)C1=CC=CC=C1                                                                                                                                                                                                            :      8.7286:     15.0100:     13.4962:      1.5138:      0.0000:    YES   
*:           6698:CC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                            :      8.0289:     13.2060:     12.7227:      0.4833:      0.0000:    YES   
*:           6719:CC(CSC1=C2N=CNC2=NC=N1)=NO                                                                                                                                                                                                          :      9.4915:     13.6220:     14.3397:     -0.7177:      0.0001:    YES   
*:           6732:CN1N=C(CC#N)C2=C1N=CN(N)C2=N                                                                                                                                                                                                        :     11.0940:     16.0720:     16.1113:     -0.0393:      0.0001:    YES   
*:           6755:CC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                            :      6.6280:      9.0000:     11.1739:     -2.1739:      0.0000:    YES   
*:           6766:CC(=O)C1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                          :      7.0862:     12.4350:     11.6805:      0.7545:      0.0000:    YES   
*:           6767:CC1=CC=C(C=C1)[N+]2=NOC(=C2)O                                                                                                                                                                                                       :     11.4427:     17.0160:     16.4968:      0.5192:      0.0001:    YES   
*:           6768:CC1=CC=CC(=C1NC=O)NC=O                                                                                                                                                                                                              :      6.5188:     10.6350:     11.0532:     -0.4182:      0.0000:    YES   
*:           6776:OC(=O)CNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                           :      6.2818:     10.5470:     10.7913:     -0.2443:      0.0000:    YES   
*:           6785:OCCN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.5518:     10.1250:      7.7731:      2.3519:      0.0000:    YES   
*:           6786:CCOC(=O)N(N=O)C1=CC=CC=C1                                                                                                                                                                                                           :      5.9158:      7.4750:     10.3866:     -2.9116:      0.0000:    YES   
*:           6799:[O-][N+](=O)C1=CC(=CC=C1)[CH]2NCCO2                                                                                                                                                                                                 :      5.2705:      9.2630:      9.6732:     -0.4102:      0.0001:    YES   
*:           6806:COC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O                                                                                                                                                                                                :      5.7587:     10.5020:     10.2129:      0.2891:      0.0001:    YES   
*:           6818:CCOC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.8171:      9.9430:     10.2775:     -0.3345:      0.0001:    YES   
*:           6819:CCOC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.7300:      9.9430:     10.1812:     -0.2382:      0.0001:    YES   
*:           6839:NC(=O)NC(=N)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                       :     10.5141:     17.7990:     15.4702:      2.3288:      0.0000:    YES   
*:           6855:NC1=NC(=NC(=N1)NC2=CC=CC=C2)N                                                                                                                                                                                                       :     10.6598:     12.9830:     15.6312:     -2.6482:      0.0001:    YES   
*:           6876:CSCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      2.1957:      6.9790:      6.2739:      0.7051:      0.0000:    YES   
*:           6878:COCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.7419:      6.0900:      5.7722:      0.3178:      0.0000:    YES   
*:           6888:CCOC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.7419:      4.3360:      5.7722:     -1.4362:      0.0000:    YES   
*:           6897:COC1=C(C=CC=C1)C(C)=O                                                                                                                                                                                                               :      1.3915:      6.2370:      5.3848:      0.8522:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                            :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6913:O[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                           :      4.9414:      8.0380:      9.3093:     -1.2713:      0.0000:    YES   
*:           6942:CCC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                                            :      6.1153:      9.7500:     10.6072:     -0.8572:      0.0000:    YES   
*:           6974:COC(=O)C1=C(O)C(=CC=C1)OC                                                                                                                                                                                                           :      6.3281:      6.5700:     10.8424:     -4.2724:      0.0000:    YES   
*:           6984:C1CSC(S1)C2=CC=CC=C2                                                                                                                                                                                                                :      1.8739:      6.5260:      5.9181:      0.6079:      0.0001:    YES   
*:           6992:NC1CC2=CC=CC=C2C1                                                                                                                                                                                                                   :      2.4583:      6.4030:      6.5643:     -0.1613:      0.0000:    YES   
*:           6998:CN(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                                               :      3.5534:      6.6700:      7.7749:     -1.1049:      0.0000:    YES   
*:           7012:C[CH](C(C)=O)C1=CC=CC=N1                                                                                                                                                                                                            :      1.2048:      8.1580:      5.1784:      2.9796:      0.0000:    YES   
*:           7039:CC(C)OC(=O)C1=CC=CN=C1                                                                                                                                                                                                              :      3.8394:      7.0960:      8.0911:     -0.9951:      0.0000:    YES   
*:           7049:C[CH](CC1=CC=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      1.1903:      5.2230:      5.1625:      0.0605:      0.0000:    YES   
*:           7056:CCOC(=O)C1=C(C)C=CN=C1                                                                                                                                                                                                              :      2.8644:      7.1770:      7.0132:      0.1638:      0.0000:    YES   
*:           7062:OCC(=O)NCC1=CC=CC=C1                                                                                                                                                                                                                :      4.4620:      9.5100:      8.7794:      0.7306:      0.0000:    YES   
*:           7085:N[CH](CC1=CC=C(O)C=C1)C(O)=O                                                                                                                                                                                                        :      7.2003:     13.9030:     11.8067:      2.0963:      0.0000:    YES   
*:           7086:COCCOC(=O)C1=CC=NC=C1                                                                                                                                                                                                               :      3.5132:      9.1510:      7.7304:      1.4206:      0.0000:    YES   
*:           7087:N[CH]([CH](O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      7.2348:     14.3560:     11.8448:      2.5112:      0.0000:    YES   
*:           7088:CC(=O)C1=C(C)NC(=C1C)C(O)=O                                                                                                                                                                                                         :      6.7968:     12.3930:     11.3606:      1.0324:      0.0000:    YES   
*:           7106:CCCC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.8975:      4.8660:      8.1553:     -3.2893:      0.0000:    YES   
*:           7114:CCOC(=O)C1=C(C)C=C(O)N=C1O                                                                                                                                                                                                          :      6.3053:     12.0420:     10.8172:      1.2248:      0.0000:    YES   
*:           7129:CSC(=S)NC1=C(C)C=CC=C1                                                                                                                                                                                                              :      2.3278:      4.8330:      6.4199:     -1.5869:      0.0000:    YES   
*:           7135:CC(=NNC(N)=S)C1=CC=C(O)C=C1                                                                                                                                                                                                         :      6.6864:     11.3270:     11.2386:      0.0884:      0.0001:    YES   
*:           7143:CCCCN1C=C(C#N)C(=O)NC1=O                                                                                                                                                                                                            :      8.4283:     12.0030:     13.1643:     -1.1613:      0.0001:    YES   
*:           7170:NC(=S)NN=CC1=NC(=CC=C1)C=NNC(N)=S                                                                                                                                                                                                   :      9.5835:     15.5500:     14.4414:      1.1086:      0.0001:    YES   
*:           7176:C#CCCCCCC#C                                                                                                                                                                                                                         :     -0.3855:      1.9630:      3.4203:     -1.4573:      0.0001:    YES   
*:           7187:CCC(=O)NNC1=CC=CC=C1                                                                                                                                                                                                                :      5.4381:     10.4660:      9.8585:      0.6075:      0.0000:    YES   
*:           7225:CCC1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                                                                          :      7.8363:     12.4470:     12.5098:     -0.0628:      0.0000:    YES   
*:           7231:CC(=O)NC1=C(C)C(=CC=C1)S(N)(=O)=O                                                                                                                                                                                                   :      8.2642:     12.2720:     12.9828:     -0.7108:      0.0001:    YES   
*:           7235:N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                           :      6.7287:     14.2450:     11.2854:      2.9596:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                                                                        :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7257:CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                     :      9.6731:     11.6090:     14.5405:     -2.9315:      0.0001:    YES   
*:           7262:CCNC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                          :     10.7958:     17.4280:     15.7816:      1.6464:      0.0000:    YES   
*:           7299:CN1C(=O)N(C)C2=C(N(C)C(=N2)NC(N)=O)C1=O                                                                                                                                                                                             :     14.9674:     21.0740:     20.3934:      0.6806:      0.0001:    YES   
*:           7359:OC(=O)[CH]1C(=O)OC12CCCCC2                                                                                                                                                                                                          :      4.4731:      8.9790:      8.7916:      0.1874:      0.0001:    YES   
*:           7385:CCCC1=CC=C(N)C=C1                                                                                                                                                                                                                   :      2.0112:      5.4320:      6.0700:     -0.6380:      0.0000:    YES   
*:           7414:C[CH](N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                          :      4.3895:     10.4050:      8.6992:      1.7058:      0.0000:    YES   
*:           7418:CCC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                              :      7.6709:     12.8730:     12.3270:      0.5460:      0.0000:    YES   
*:           7451:COCC1=C(CO)C=NC(=C1O)C                                                                                                                                                                                                              :      5.3215:     15.3750:      9.7296:      5.6454:      0.0000:    YES   
*:           7472:NC1=NC(=C2C[CH](CO)CCC2=N1)O                                                                                                                                                                                                        :      7.8003:     13.7570:     12.4700:      1.2870:      0.0001:    YES   
*:           7479:OC1=NC(=C(CN2CCOCC2)C=N1)O                                                                                                                                                                                                          :      7.7711:     18.9280:     12.4377:      6.4903:      0.0001:    YES   
*:           7480:CCCCNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                         :     10.3414:     19.1760:     15.2792:      3.8968:      0.0000:    YES   
*:           7487:CN(C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                                             :      6.3785:      8.7570:     10.8981:     -2.1411:      0.0001:    YES   
*:           7489:NC1=NC(=NC(=N1)N)[CH]2CCCC=C2                                                                                                                                                                                                       :      7.6193:      9.0250:     12.2699:     -3.2449:      0.0001:    YES   
*:           7505:CCCCNC1=C2N=CNC2=NC(=N1)O                                                                                                                                                                                                           :     10.9098:     16.4260:     15.9076:      0.5184:      0.0001:    YES   
*:           7516:CNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                    :     12.8917:     13.5560:     18.0988:     -4.5428:      0.0001:    YES   
*:           7537:CC1=C(N)C(=C(N)C(=C1)C)C                                                                                                                                                                                                            :      4.7023:      9.0440:      9.0451:     -0.0011:      0.0000:    YES   
*:           7548:C[CH](CN)C1=C(N)C=CC=C1                                                                                                                                                                                                             :      4.3620:      9.4190:      8.6689:      0.7501:      0.0000:    YES   
*:           7552:CC(=C)C(=O)NCNC(=O)C(C)=C                                                                                                                                                                                                           :      7.3942:      8.5530:     12.0211:     -3.4681:      0.0000:    YES   
*:           7598:CCNC1=NC2=C(NCC)N=CN=C2N1                                                                                                                                                                                                           :     10.7562:     15.6760:     15.7378:     -0.0618:      0.0001:    YES   
*:           7619:CC=CC(=O)OC1CCCC1                                                                                                                                                                                                                   :      1.8929:      3.7030:      5.9392:     -2.2362:      0.0000:    YES   
*:           7636:CCCCCC#COC(=O)OC                                                                                                                                                                                                                    :      2.6219:      2.3680:      6.7451:     -4.3771:      0.0001:    YES   
*:           7656:C[CH](O)C(=O)O[CH](C)C(=O)OCC=C                                                                                                                                                                                                     :      7.8500:      5.9710:     12.5249:     -6.5539:      0.0000:    YES   
*:           7707:CCOC1=CC(CCC1)=NNC(N)=O                                                                                                                                                                                                             :      6.3013:      9.7170:     10.8128:     -1.0958:      0.0000:    YES   
*:           7718:CCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                                                                                                                     :     11.1913:     13.4310:     16.2188:     -2.7878:      0.0001:    YES   
*:           7743:NC(=O)[CH](N1CCCCCC1)C(O)=O                                                                                                                                                                                                         :      7.0336:     14.9470:     11.6223:      3.3247:      0.0000:    YES   
*:           7752:CC(C)(NC(=O)NC(C)(C)C(N)=O)C#N                                                                                                                                                                                                      :     10.5662:     17.1630:     15.5277:      1.6353:      0.0001:    YES   
*:           7774:C[CH]1CCCC[C]1(O)C=C                                                                                                                                                                                                                :      1.6591:      5.0690:      5.6807:     -0.6117:      0.0000:    YES   
*:           7778:OC(=O)CCC1CCCCC1                                                                                                                                                                                                                    :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7801:CC(C)CCOC(=O)C(C)=C                                                                                                                                                                                                                 :      0.8941:      3.3470:      4.8349:     -1.4879:      0.0000:    YES   
*:           7821:CC(C)(CCC(O)=O)CCC(O)=O                                                                                                                                                                                                             :      5.6522:     10.6520:     10.0952:      0.5568:      0.0000:    YES   
*:           7840:OC[CH]1[CH](CO)[CH](CO)C(=O)[CH]1CO                                                                                                                                                                                                 :      4.8238:     12.6700:      9.1793:      3.4907:      0.0000:    YES   
*:           7873:CCC[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                                              :      3.2191:      9.3220:      7.4053:      1.9167:      0.0000:    YES   
*:           7902:C[CH]1CCC[CH]1C[CH](N)C(O)=O                                                                                                                                                                                                        :      3.9003:      8.4440:      8.1584:      0.2856:      0.0000:    YES   
*:           7935:CCCC=C(CC)C=NNC(N)=S                                                                                                                                                                                                                :      3.3658:      5.4960:      7.5675:     -2.0715:      0.0000:    YES   
*:           7984:OCCC1CCCCCC1                                                                                                                                                                                                                        :     -0.4524:      4.9390:      3.3464:      1.5926:      0.0000:    YES   
*:           7987:CC(C)C1CCC(O)CC1                                                                                                                                                                                                                    :      1.2080:      4.9390:      5.1820:     -0.2430:      0.0000:    YES   
*:           7990:CCCC1(O)CCCCC1                                                                                                                                                                                                                      :      1.3717:      4.9390:      5.3630:     -0.4240:      0.0000:    YES   
*:           7997:CCCCCCCOC(C)=O                                                                                                                                                                                                                      :     -0.1577:      3.0180:      3.6722:     -0.6542:      0.0000:    YES   
*:           8014:CCCCCC[CH](C)OC=O                                                                                                                                                                                                                   :      0.5920:      2.7590:      4.5010:     -1.7420:      0.0000:    YES   
*:           8023:CC(C)(C)C[C](C)(O)COC(S)=S                                                                                                                                                                                                          :      0.7521:      8.2830:      4.6779:      3.6051:      0.0001:    YES   
*:           8028:CCCCCCCOC(=O)CO                                                                                                                                                                                                                     :      1.4076:      3.8240:      5.4027:     -1.5787:      0.0000:    YES   
*:           8036:CCCCC(=O)O[CH](C)COC                                                                                                                                                                                                                :      2.9883:      5.0730:      7.1501:     -2.0771:      0.0000:    YES   
*:           8050:CCS(=O)(=O)C1(CCCC1)S(=O)(=O)CC                                                                                                                                                                                                     :      5.2715:      8.8930:      9.6743:     -0.7813:      0.0001:    YES   
*:           8061:CCCCCCCCC(N)=O                                                                                                                                                                                                                      :      1.4339:      7.0900:      5.4317:      1.6583:      0.0000:    YES   
*:           8066:CN1CCCC[CH]1C(C)(C)O                                                                                                                                                                                                                :      2.8272:      8.4920:      6.9721:      1.5199:      0.0000:    YES   
*:           8124:CCCCCCCCC(=O)NN                                                                                                                                                                                                                     :      3.3085:      9.4690:      7.5042:      1.9648:      0.0000:    YES   
*:           8132:CC(C)(C)NC(=S)NC(C)(C)C                                                                                                                                                                                                             :      2.9038:      5.3800:      7.0568:     -1.6768:      0.0000:    YES   
*:           8153:CCC(OC(C)C)OC(C)C                                                                                                                                                                                                                   :      1.7458:      3.5580:      5.7765:     -2.2185:      0.0000:    YES   
*:           8274:CC1=NC2=C(C=CC=C2)C(=O)O1                                                                                                                                                                                                           :      5.0867:      5.4610:      9.4700:     -4.0090:      0.0000:    YES   
*:           8277:OC(=O)CC1=CC=C(C=C1)C#N                                                                                                                                                                                                             :      4.2263:      9.3700:      8.5188:      0.8512:      0.0001:    YES   
*:           8313:CSC1=C2C=C(C=CC2=NC=N1)[N+]([O-])=O                                                                                                                                                                                                 :      5.3173:      8.8960:      9.7250:     -0.8290:      0.0001:    YES   
*:           8369:COC1=C(O)C=CC(=C1[N+]([O-])=O)C=C[N+]([O-])=O                                                                                                                                                                                       :      6.2128:     13.0740:     10.7149:      2.3591:      0.0001:    YES   
*:           8384:OC(=O)C[CH](SC1=NC=NC2=C1N=CN2)C(O)=O                                                                                                                                                                                               :     11.3376:     19.7830:     16.3806:      3.4024:      0.0001:    YES   
*:           8414:CC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                           :      4.6052:      9.7060:      8.9377:      0.7683:      0.0000:    YES   
*:           8429:OC(=O)CC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                          :      5.3683:     12.0510:      9.7813:      2.2697:      0.0000:    YES   
*:           8436:OC(=O)C(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      5.6602:     12.4830:     10.1041:      2.3789:      0.0000:    YES   
*:           8475:CC(=O)N=CC1=C(O)C=CC=C1                                                                                                                                                                                                             :      4.7281:     10.2200:      9.0736:      1.1464:      0.0000:    YES   
*:           8484:NC1=C(C=CC=C1)C=CC(O)=O                                                                                                                                                                                                             :      5.5014:     11.3400:      9.9285:      1.4115:      0.0000:    YES   
*:           8504:ON1C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                              :      5.0501:     10.4460:      9.4295:      1.0165:      0.0001:    YES   
*:           8506:CC1=CC=C(C=C1)C(=O)C[N+]([O-])=O                                                                                                                                                                                                    :      2.4196:      8.2080:      6.5214:      1.6866:      0.0000:    YES   
*:           8555:S=C1NC[CH](S1)C2=CC=CC=C2                                                                                                                                                                                                           :      1.6180:      5.7240:      5.6352:      0.0888:      0.0001:    YES   
*:           8559:CC(=O)N1C(=N)NC2=C1C=CC=C2                                                                                                                                                                                                          :      6.9872:     12.0100:     11.5711:      0.4389:      0.0001:    YES   
*:           8568:NC1=CC=C(C=C1)S(=O)(=O)C2=CNC(=N)S2                                                                                                                                                                                                 :      9.4230:     15.6820:     14.2640:      1.4180:      0.0001:    YES   
*:           8579:C[CH]1CN(N=CC2=CC=C(O2)[N+]([O-])=O)C(=O)O1                                                                                                                                                                                         :     10.1202:     10.3650:     15.0347:     -4.6697:      0.0001:    YES   
*:           8583:CC1=C(C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C)[N+]([O-])=O                                                                                                                                                                          :      4.7369:      9.3520:      9.0833:      0.2687:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                                                                                                             :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8631:OC1=C2CC3=CC=CC=C3C[N+]2=NO1                                                                                                                                                                                                        :     11.3338:     14.7770:     16.3764:     -1.5994:      0.0001:    YES   
*:           8637:OC(=O)CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                                           :      5.2387:     11.3990:      9.6380:      1.7610:      0.0000:    YES   
*:           8645:COC1=CC2=NN=CC(=C2C=C1OC)S                                                                                                                                                                                                          :      4.2858:     10.0220:      8.5846:      1.4374:      0.0001:    YES   
*:           8692:COC1=CC=C(C=C1)N=N[CH](C#N)C(N)=O                                                                                                                                                                                                   :      7.6673:     14.3620:     12.3230:      2.0390:      0.0001:    YES   
*:           8708:CC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                                :      1.2848:      5.9320:      5.2669:      0.6651:      0.0000:    YES   
*:           8712:CC(C=O)=CC1=CC=CC=C1                                                                                                                                                                                                                :      1.2848:      5.6000:      5.2669:      0.3331:      0.0000:    YES   
*:           8740:OC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                                            :      3.0323:     10.0140:      7.1988:      2.8152:      0.0000:    YES   
*:           8745:CCOC(=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                                            :      2.8596:      6.7380:      7.0079:     -0.2699:      0.0000:    YES   
*:           8774:OC(=O)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                      :      5.3760:     12.3600:      9.7899:      2.5701:      0.0000:    YES   
*:           8780:OC(=O)CCC1=C2OCOC2=CC=C1                                                                                                                                                                                                            :      4.1410:     10.1660:      8.4245:      1.7415:      0.0000:    YES   
*:           8799:OC(=O)COC1=C(OCC(O)=O)C=CC=C1                                                                                                                                                                                                       :      7.6699:     13.2810:     12.3258:      0.9552:      0.0000:    YES   
*:           8815:CC1=C(C)C=C(CC#N)C=C1                                                                                                                                                                                                               :      2.1514:      5.5230:      6.2250:     -0.7020:      0.0001:    YES   
*:           8832:CC(=O)CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                            :      4.8167:     11.3820:      9.1715:      2.2105:      0.0000:    YES   
*:           8893:C[CH](COC(=O)C1=CC=CC=C1)[N+]([O-])=O                                                                                                                                                                                               :      2.8984:      7.4560:      7.0508:      0.4052:      0.0001:    YES   
*:           8925:C1CN=C(S1)SCC2=CC=CC=C2                                                                                                                                                                                                             :      2.6684:      7.7060:      6.7965:      0.9095:      0.0001:    YES   
*:           8929:CC1=NC2=CC=CC3=C2N1CCN3                                                                                                                                                                                                             :      6.5011:      8.5300:     11.0337:     -2.5037:      0.0001:    YES   
*:           8940:CC(=O)C(=NNC1=CC=CC=C1)C(N)=O                                                                                                                                                                                                       :      7.3872:     13.9830:     12.0133:      1.9697:      0.0000:    YES   
*:           8945:CCOC(=O)NC1=NC2=CC=CC=C2N1                                                                                                                                                                                                          :      7.6134:     11.7060:     12.2633:     -0.5573:      0.0001:    YES   
*:           8957:CC(C)=NNC1=NC2=CC=CC=C2S1                                                                                                                                                                                                           :      5.5001:      9.2060:      9.9271:     -0.7211:      0.0001:    YES   
*:           8998:OC(=O)CNC(=N)CC1=CC=CC=C1                                                                                                                                                                                                           :      5.8049:     11.1000:     10.2640:      0.8360:      0.0000:    YES   
*:           9000:OC1=C[N+](=NO1)CCC2=CC=CC=C2                                                                                                                                                                                                        :     10.2777:     14.2600:     15.2088:     -0.9488:      0.0001:    YES   
*:           9069:CC(=NO)C(C)=NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                      :      8.2880:     14.9630:     13.0091:      1.9539:      0.0001:    YES   
*:           9078:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC(O)=O)C1=O                                                                                                                                                                                             :     12.6324:     15.5320:     17.8120:     -2.2800:      0.0001:    YES   
*:           9084:CS[CH](C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                :      6.4424:     10.4870:     10.9687:     -0.4817:      0.0001:    YES   
*:           9127:C[CH](C(C)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      0.8089:      5.2750:      4.7407:      0.5343:      0.0000:    YES   
*:           9141:CC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      3.3492:      7.1080:      7.5492:     -0.4412:      0.0000:    YES   
*:           9145:C[CH](OC(C)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      2.3742:      4.7260:      6.4713:     -1.7453:      0.0000:    YES   
*:           9173:C1COC(CC2=CC=CC=C2)O1                                                                                                                                                                                                               :      2.5416:      5.6220:      6.6564:     -1.0344:      0.0000:    YES   
*:           9182:CCCOC1=CC=C(C=O)C=C1                                                                                                                                                                                                                :      1.5087:      5.8540:      5.5145:      0.3395:      0.0000:    YES   
*:           9230:C[C](O)(C(=O)CO)C1=CC=CC=C1                                                                                                                                                                                                         :      4.9082:      3.8890:      9.2727:     -5.3837:      0.0000:    YES   
*:           9251:CC1=CC(=C(C)C=C1)OCC(O)=O                                                                                                                                                                                                           :      4.7894:      7.6900:      9.1414:     -1.4514:      0.0000:    YES   
*:           9278:CCCOC(=O)[CH](C(O)=O)C1=CC=CS1                                                                                                                                                                                                      :      5.9629:      9.9960:     10.4387:     -0.4427:      0.0001:    YES   
*:           9281:CCCOC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                       :      8.9238:     16.1620:     13.7120:      2.4500:      0.0000:    YES   
*:           9293:CN(C)C1=CC=C(C=C)C=C1                                                                                                                                                                                                               :      2.4515:      4.3580:      6.5568:     -2.1988:      0.0000:    YES   
*:           9300:C[CH]1[CH](N1C)C2=CC=CC=C2                                                                                                                                                                                                          :      1.6771:      5.7620:      5.7006:      0.0614:      0.0000:    YES   
*:           9318:CC(C)(C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      3.2432:      8.7990:      7.4320:      1.3670:      0.0000:    YES   
*:           9395:C[CH](CC1=CC=CC=C1)OC(N)=O                                                                                                                                                                                                          :      4.2641:      8.2490:      8.5606:     -0.3116:      0.0000:    YES   
*:           9400:NC(=O)OCCCC1=CC=CC=C1                                                                                                                                                                                                               :      4.4515:      8.2490:      8.7678:     -0.5188:      0.0000:    YES   
*:           9436:CCOC(=O)C1=C(NC(=C1C)C)C(O)=O                                                                                                                                                                                                       :      7.2411:     11.7210:     11.8517:     -0.1307:      0.0000:    YES   
*:           9442:CC1=C(C=CC=C1)S(=O)(=O)C[CH](N)C(O)=O                                                                                                                                                                                               :      7.8857:     13.5540:     12.5645:      0.9895:      0.0001:    YES   
*:           9458:CC(C)(NNC1=CC=CC=C1)C#N                                                                                                                                                                                                             :      6.4543:     10.8930:     10.9820:     -0.0890:      0.0001:    YES   
*:           9499:CC(=O)NC1=CC=C(C=C1)C=NNC(N)=N                                                                                                                                                                                                      :      9.8426:     17.2380:     14.7278:      2.5102:      0.0001:    YES   
*:           9529:C1CN(CCN1)C2=CC=CC=C2                                                                                                                                                                                                               :      4.8665:      7.9470:      9.2265:     -1.2795:      0.0000:    YES   
*:           9546:CC(=O)C1=C(C)N2CNCC2=C1C                                                                                                                                                                                                            :      6.5612:     10.4500:     11.1002:     -0.6502:      0.0000:    YES   
*:           9551:CN(C)CCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                    :      3.6715:      7.8120:      7.9054:     -0.0934:      0.0000:    YES   
*:           9565:CC(C)OC(=O)NC1=CC(=CC=N1)C                                                                                                                                                                                                          :      5.8487:     10.2550:     10.3124:     -0.0574:      0.0000:    YES   
*:           9567:C[CH]([CH](O)C1=CC=CC=C1)N(C)N=O                                                                                                                                                                                                    :      5.9435:     10.9710:     10.4172:      0.5538:      0.0000:    YES   
*:           9586:OCCNC1=CC(=O)C(=CC1=O)NCCO                                                                                                                                                                                                          :      9.6470:     18.5930:     14.5116:      4.0814:      0.0000:    YES   
*:           9595:CC1=CC(=C(CSC(N)=N)C=C1)C                                                                                                                                                                                                           :      4.5717:      9.6230:      8.9006:      0.7224:      0.0000:    YES   
*:           9603:CCSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                   :     10.8769:     11.8600:     15.8713:     -4.0113:      0.0001:    YES   
*:           9645:CCCCOC1=CC=CC=C1                                                                                                                                                                                                                    :      0.3321:      3.1270:      4.2137:     -1.0867:      0.0000:    YES   
*:           9656:C[CH](CO)CC1=CC=CC=C1                                                                                                                                                                                                               :      1.1105:      6.2930:      5.0742:      1.2188:      0.0000:    YES   
*:           9665:CC(C)C1=C(O)C=C(C)C=C1                                                                                                                                                                                                              :      2.1067:      5.9210:      6.1756:     -0.2546:      0.0000:    YES   
*:           9671:CCOC1=CC(=CC=C1)OCC                                                                                                                                                                                                                 :      2.4364:      4.4790:      6.5401:     -2.0611:      0.0000:    YES   
*:           9688:CCCCOC1=CC(=CC=C1)O                                                                                                                                                                                                                 :      2.6092:      7.1100:      6.7310:      0.3790:      0.0000:    YES   
*:           9702:CC1=CC=CC(=C1)OC[CH](O)CO                                                                                                                                                                                                           :      4.9528:      9.0810:      9.3220:     -0.2410:      0.0000:    YES   
*:           9714:COC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                           :      5.5373:      7.1800:      9.9682:     -2.7882:      0.0000:    YES   
*:           9739:C=CCOC(=O)OCCOC(=O)OCC=C                                                                                                                                                                                                            :      6.0418:      4.9210:     10.5259:     -5.6049:      0.0000:    YES   
*:           9743:COC(=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)OC                                                                                                                                                                                            :      8.9379:      9.8040:     13.7277:     -3.9237:      0.0000:    YES   
*:           9746:CC[CH](C)C1=C(S)C=CC=C1                                                                                                                                                                                                             :     -0.5085:      2.8700:      3.2844:     -0.4144:      0.0000:    YES   
*:           9800:CC(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                           :      7.4664:     12.7500:     12.1009:      0.6491:      0.0000:    YES   
*:           9806:C[N+](C)(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                                         :      7.4936:     15.7830:     12.1309:      3.6521:      0.0000:    YES   
*:           9811:OCCN(CCO)C1=CC=CC=C1                                                                                                                                                                                                                :      4.5591:      9.6950:      8.8868:      0.8082:      0.0000:    YES   
*:           9832:NC(=O)C(C(O)=O)=C1CCCCCC1                                                                                                                                                                                                           :      5.8950:     13.0320:     10.3636:      2.6684:      0.0000:    YES   
*:           9833:CCOC(=O)C(C#N)=C(CC)OCC                                                                                                                                                                                                             :      4.8399:      7.1540:      9.1972:     -2.0432:      0.0001:    YES   
*:           9842:COC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                                    :      8.9595:     13.1490:     13.7515:     -0.6025:      0.0000:    YES   
*:           9845:N#CCN(CC#N)C1CCCCC1                                                                                                                                                                                                                 :      5.5139:     10.9430:      9.9423:      1.0007:      0.0001:    YES   
*:           9853:CCCCCOC(=O)NC1=C(O)N=C(O)N=C1                                                                                                                                                                                                       :     10.7378:     18.4000:     15.7175:      2.6825:      0.0000:    YES   
*:           9867:COCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                          :      8.4065:     13.1760:     13.1402:      0.0358:      0.0001:    YES   
*:           9873:CN1N=CC2=C(N=CN=C12)N(CCO)CCO                                                                                                                                                                                                       :      9.5620:     15.8070:     14.4176:      1.3894:      0.0001:    YES   
*:           9882:CC(C)CCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                        :      8.6136:      9.0570:     13.3691:     -4.3121:      0.0001:    YES   
*:           9899:NCCNCCC1=CC=CC=C1                                                                                                                                                                                                                   :      4.5354:      9.6140:      8.8605:      0.7535:      0.0000:    YES   
*:           9903:CNN(C)C1=C(C)C=CC=C1C                                                                                                                                                                                                               :      4.3165:      6.3610:      8.6185:     -2.2575:      0.0000:    YES   
*:           9922:CCC1(CC(C)C)C(=O)NC(=S)NC1=O                                                                                                                                                                                                        :      4.9956:      8.3210:      9.3693:     -1.0483:      0.0000:    YES   
*:           9936:CCCCCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                          :      7.2323:     12.5770:     11.8421:      0.7349:      0.0000:    YES   
*:           9968:CC(=C)[CH]1CC[C]2(C)O[CH]2C1                                                                                                                                                                                                        :      1.1548:      3.3470:      5.1231:     -1.7761:      0.0000:    YES   
*:           9976:CC(=O)C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                         :      0.3850:      4.1550:      4.2721:     -0.1171:      0.0000:    YES   
*:           9996:COC(=O)C=CC1CCCCC1                                                                                                                                                                                                                  :      0.7719:      3.5800:      4.6999:     -1.1199:      0.0000:    YES   
*:           9999:COC1CC2CC1C3COCC23                                                                                                                                                                                                                  :      1.9072:      6.1020:      5.9550:      0.1470:      0.0000:    YES   
*:          10032:CC1(C)OC(=O)C[CH]1CCCC(O)=O                                                                                                                                                                                                         :      4.7831:      8.5020:      9.1344:     -0.6324:      0.0000:    YES   
*:          10048:CC(=O)OC[CH]1CC[CH](COC(C)=O)O1                                                                                                                                                                                                     :      4.7087:      9.0750:      9.0521:      0.0229:      0.0000:    YES   
*:          10059:CC1=CC=C(C=C1)[N+](C)(C)C                                                                                                                                                                                                           :      6.9415:     13.1370:     11.5206:      1.6164:      0.0000:    YES   
*:          10094:CCCC[CH](CN)C1=CC=CS1                                                                                                                                                                                                               :      2.6795:      5.8630:      6.8088:     -0.9458:      0.0000:    YES   
*:          10113:CC(C)(NC1CCCCC1)C#N                                                                                                                                                                                                                 :      3.6119:      7.6560:      7.8396:     -0.1836:      0.0001:    YES   
*:          10131:CN(C)C(=O)OCC=CCOC(=O)N(C)C                                                                                                                                                                                                         :      8.2193:      8.7930:     12.9332:     -4.1402:      0.0000:    YES   
*:          10153:C[CH]1CC[CH]([CH](O)C1)C(C)=C                                                                                                                                                                                                       :      1.6384:      4.8730:      5.6578:     -0.7848:      0.0000:    YES   
*:          10184:CCCC[CH](C(C)=O)C(=O)CC                                                                                                                                                                                                             :      0.9753:      6.8630:      4.9248:      1.9382:      0.0000:    YES   
*:          10186:CC1(C)[CH]2CC[C](C)(OO)[CH]1C2                                                                                                                                                                                                      :      0.6063:      4.7700:      4.5168:      0.2532:      0.0001:    YES   
*:          10203:CC(C)[CH](CCC(C)=O)CC=O                                                                                                                                                                                                             :      0.2586:      6.6020:      4.1324:      2.4696:      0.0000:    YES   
*:          10227:C[CH]1CCOC2(CCCCC2)O1                                                                                                                                                                                                               :      1.5052:      4.1460:      5.5106:     -1.3646:      0.0000:    YES   
*:          10233:CC1CCC2(CC1)OCC(O)CO2                                                                                                                                                                                                               :      4.3129:      8.5830:      8.6145:     -0.0315:      0.0000:    YES   
*:          10259:CCCCOC(=O)COC(=O)CCC                                                                                                                                                                                                                :      2.3526:      4.9140:      6.4474:     -1.5334:      0.0000:    YES   
*:          10264:C(CCOCC1CO1)COC[CH]2CO2                                                                                                                                                                                                             :      2.1987:      9.4550:      6.2772:      3.1778:      0.0000:    YES   
*:          10267:CC1(C)OC[CH](CCCCOC=O)O1                                                                                                                                                                                                            :      3.6013:      6.4000:      7.8279:     -1.4279:      0.0000:    YES   
*:          10270:CCOC(OCC)C=CC(=O)OCC                                                                                                                                                                                                                :      3.8500:      6.6330:      8.1028:     -1.4698:      0.0000:    YES   
*:          10286:CCC[CH](NC(C)(C)C)C#C                                                                                                                                                                                                               :      1.4630:      4.7010:      5.4639:     -0.7629:      0.0001:    YES   
*:          10288:CCCCN[CH](CCC)C#C                                                                                                                                                                                                                   :      1.4072:      4.7010:      5.4022:     -0.7012:      0.0001:    YES   
*:          10320:CCCCOC(=O)C1(N)CCCC1                                                                                                                                                                                                                :      2.7213:      5.9390:      6.8550:     -0.9160:      0.0000:    YES   
*:          10338:CCOC(OCC)[C](C)(NC(C)=O)C(O)=O                                                                                                                                                                                                      :      7.5244:     14.1100:     12.1650:      1.9450:      0.0000:    YES   
*:          10409:C[CH](CCO)CCC=C(C)C                                                                                                                                                                                                                 :      0.2340:      4.2460:      4.1052:      0.1408:      0.0000:    YES   
*:          10415:CC(C)[CH]1CC[CH](C1)[CH](C)O                                                                                                                                                                                                        :      0.5750:      4.8180:      4.4822:      0.3358:      0.0000:    YES   
*:          10424:OCCCCC1CCCCC1                                                                                                                                                                                                                       :     -0.5984:      4.8180:      3.1850:      1.6330:      0.0000:    YES   
*:          10436:CCCCCC[CH]1OC[CH](C)O1                                                                                                                                                                                                              :      0.7724:      3.7900:      4.7004:     -0.9104:      0.0000:    YES   
*:          10482:CCCCOCCOCCOC(C)=O                                                                                                                                                                                                                   :      0.8769:      7.0040:      4.8160:      2.1880:      0.0000:    YES   
*:          10498:CCCCN(CCCC)C(C)=O                                                                                                                                                                                                                   :      1.5949:      6.5300:      5.6097:      0.9203:      0.0000:    YES   
*:          10507:C[N+]1(CCCCC1)C[CH](O)C=C                                                                                                                                                                                                           :      8.3380:     16.7620:     13.0644:      3.6976:      0.0000:    YES   
*:          10519:CC(C)CN(CC(C)C)CC(O)=O                                                                                                                                                                                                              :      4.0183:      7.5270:      8.2889:     -0.7619:      0.0000:    YES   
*:          10532:CCCC[CH](CC)CCC                                                                                                                                                                                                                     :     -1.5522:     -0.7240:      2.1305:     -2.8545:      0.0000:    YES   
*:          10554:CCCCCOCCCCC                                                                                                                                                                                                                         :     -0.7652:      2.0800:      3.0006:     -0.9206:      0.0000:    YES   
*:          10560:CC[CH](O)C(C)(C)[CH](O)C(C)C                                                                                                                                                                                                        :      3.5019:      5.9000:      7.7180:     -1.8180:      0.0000:    YES   
*:          10582:CCC(CC)SC(CC)CC                                                                                                                                                                                                                     :     -0.9479:      2.1200:      2.7985:     -0.6785:      0.0000:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                                                                         :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10617:N#CC(=CC1=CC=CC=C1)C#N                                                                                                                                                                                                              :      4.2797:      7.8630:      8.5778:     -0.7148:      0.0001:    YES   
*:          10624:OC(=O)C1=NC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                                             :      5.9912:     13.2620:     10.4699:      2.7921:      0.0001:    YES   
*:          10666:OC1=C2C=CC=CC2=CC=C1N=O                                                                                                                                                                                                             :      3.1064:      9.2420:      7.2807:      1.9613:      0.0000:    YES   
*:          10699:OC(=O)C=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                             :      4.8394:     13.0200:      9.1966:      3.8234:      0.0001:    YES   
*:          10741:O=C1C=CC(=O)N1CC2=CC=CN=C2                                                                                                                                                                                                          :      5.0634:     11.8330:      9.4443:      2.3887:      0.0000:    YES   
*:          10755:NC(=O)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                     :      7.7228:     13.1670:     12.3843:      0.7827:      0.0001:    YES   
*:          10762:CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N                                                                                                                                                                                             :      7.4492:     10.3170:     12.0818:     -1.7648:      0.0001:    YES   
*:          10768:CC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                                                          :      6.7972:     10.9550:     11.3610:     -0.4060:      0.0001:    YES   
*:          10795:OC1=C2C=CC=C(O)C2=CC=C1                                                                                                                                                                                                             :      4.5005:     11.2450:      8.8220:      2.4230:      0.0000:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                            :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10805:OC(=O)C(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                                         :      4.0676:      8.9790:      8.3434:      0.6356:      0.0001:    YES   
*:          10810:CC1=CC(=O)OC2=C1C=CC(=C2)O                                                                                                                                                                                                          :      5.8335:      8.9470:     10.2956:     -1.3486:      0.0000:    YES   
*:          10823:CC1=CC(=O)OC2=C1C=C(O)C(=C2)O                                                                                                                                                                                                       :      8.3154:     12.9280:     13.0394:     -0.1114:      0.0000:    YES   
*:          10837:OC1=C2C=CC=CC2=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                    :      7.0008:     13.5920:     11.5861:      2.0059:      0.0001:    YES   
*:          10884:NC1=C2C=CC=CC2=C(O)C=C1                                                                                                                                                                                                             :      5.6181:     10.7140:     10.0575:      0.6565:      0.0000:    YES   
*:          10893:O=C(OCCC#N)C1=CC=CC=C1                                                                                                                                                                                                              :      4.2080:      7.7190:      8.4986:     -0.7796:      0.0001:    YES   
*:          10921:NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                                    :      8.0313:     13.0610:     12.7253:      0.3357:      0.0001:    YES   
*:          10955:NC1=C2C(=CC=CC2=C(C=C1)S(O)(=O)=O)O                                                                                                                                                                                                 :     10.6002:     17.0440:     15.5654:      1.4786:      0.0001:    YES   
*:          10977:NC1=CC(=CC2=CC=CC(=C12)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                        :     13.1117:     19.3910:     18.3419:      1.0491:      0.0001:    YES   
*:          10985:NC1=C2C=CC(=CC2=CC=C1S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                          :     13.6002:     19.3910:     18.8820:      0.5090:      0.0001:    YES   
*:          11011:CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O                                                                                                                                                                                                     :      8.5762:     18.9710:     13.3278:      5.6432:      0.0001:    YES   
*:          11056:NNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                         :      7.5585:     11.2240:     12.2026:     -0.9786:      0.0000:    YES   
*:          11070:COC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                                                                                      :      8.1021:     11.3390:     12.8037:     -1.4647:      0.0000:    YES   
*:          11084:CC1=NN(C2=CC=CC=C2)C(=C1C#N)N                                                                                                                                                                                                       :      7.9374:     13.2960:     12.6215:      0.6745:      0.0001:    YES   
*:          11114:CC1=C2C=CC=CC2=CC=C1O                                                                                                                                                                                                               :      2.4342:      7.2190:      6.5376:      0.6814:      0.0000:    YES   
*:          11131:O=C(COC1=CC=CC=C1)OCC#C                                                                                                                                                                                                             :      3.0481:      5.9320:      7.2162:     -1.2842:      0.0001:    YES   
*:          11140:CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)O                                                                                                                                                                                                     :      5.9994:      8.9030:     10.4790:     -1.5760:      0.0000:    YES   
*:          11143:CC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                                    :      6.0046:      9.5670:     10.4847:     -0.9177:      0.0001:    YES   
*:          11148:C[C]1([CH](OC1=O)C2=CC=CC=C2)C(O)=O                                                                                                                                                                                                 :      6.3787:     10.2100:     10.8984:     -0.6884:      0.0001:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                                                                                                            :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11178:CC[CH]1SC(=S)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                     :      3.4031:      6.6250:      7.6087:     -0.9837:      0.0001:    YES   
*:          11185:C[CH](OC(C)=O)C1=CC(=CC=C1)C#N                                                                                                                                                                                                      :      4.6270:      6.7400:      8.9618:     -2.2218:      0.0001:    YES   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                                                                                                           :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11195:CC1=CC=C(C=C1)N2C(=O)CCC2=O                                                                                                                                                                                                         :      4.3196:      6.8420:      8.6219:     -1.7799:      0.0000:    YES   
*:          11201:CCOC1=C(OC(C)=O)C=CC(=C1)C#N                                                                                                                                                                                                        :      5.3555:      7.3080:      9.7672:     -2.4592:      0.0001:    YES   
*:          11214:CCOC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                :      3.1698:      7.6640:      7.3508:      0.3132:      0.0000:    YES   
*:          11234:CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O                                                                                                                                                                                                     :      7.8463:     15.4470:     12.5208:      2.9262:      0.0001:    YES   
*:          11261:CN1N(C(=O)C=C1C)C2=CC=CC=C2                                                                                                                                                                                                         :      5.2271:      9.1770:      9.6252:     -0.4482:      0.0000:    YES   
*:          11264:CC1=C(C)N(C=N1)C2=C(O)C=CC=C2                                                                                                                                                                                                       :      5.8702:     11.7620:     10.3362:      1.4258:      0.0000:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                                    :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    YES   
*:          11310:C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.8152:      7.4850:      8.0644:     -0.5794:      0.0001:    YES   
*:          11323:CC(CCC(O)=O)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                              :      9.8012:     13.5200:     14.6821:     -1.1621:      0.0001:    YES   
*:          11344:C=CCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                              :      1.7291:      4.7300:      5.7581:     -1.0281:      0.0000:    YES   
*:          11363:C[CH](C=C)C1=C(O)C(=CC=C1)C=O                                                                                                                                                                                                       :      3.1320:      5.4710:      7.3091:     -1.8381:      0.0000:    YES   
*:          11395:CC(=C)CC1=CC2=C(OCO2)C=C1O                                                                                                                                                                                                          :      4.3735:      8.8300:      8.6816:      0.1484:      0.0000:    YES   
*:          11442:O=C1CCCN1CC2=CC=CC=C2                                                                                                                                                                                                               :      2.5590:      8.5930:      6.6756:      1.9174:      0.0000:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                                                       :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11475:C[CH](NC(=S)SCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                    :      4.8900:      9.0730:      9.2525:     -0.1795:      0.0001:    YES   
*:          11480:COC1=CC=C2C(=O)[CH](N)CC2=C1OC                                                                                                                                                                                                      :      5.7150:     10.4650:     10.1646:      0.3004:      0.0000:    YES   
*:          11522:CC(=O)OC1=CC=C(C[CH](N)C(O)=O)C=C1                                                                                                                                                                                                  :      8.1557:     11.8390:     12.8629:     -1.0239:      0.0000:    YES   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                         :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11530:CC(C)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                               :      2.8321:      6.4950:      6.9775:     -0.4825:      0.0000:    YES   
*:          11572:CCN(CCO)C(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                :      8.2614:     16.9710:     12.9797:      3.9913:      0.0001:    YES   
*:          11578:CNC1=NC(=NC(=N1)NC)C2=CC=CC=C2                                                                                                                                                                                                      :      9.4822:      9.7030:     14.3294:     -4.6264:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                                        :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11600:CCCCN(C#N)C1=CC=CC=C1                                                                                                                                                                                                               :      4.6113:      3.0560:      8.9444:     -5.8884:      0.0001:    YES   
*:          11611:S=C(CC1=CN=CC=C1)N2CCOCC2                                                                                                                                                                                                           :      2.8757:     10.6480:      7.0257:      3.6223:      0.0001:    YES   
*:          11617:[O-][N+](=O)C1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                                   :      3.9809:      6.4570:      8.2475:     -1.7905:      0.0000:    YES   
*:          11652:COC1=C(NC(=O)NC(=O)[CH](C)O)C=CC=C1                                                                                                                                                                                                 :     10.2664:     12.1370:     15.1963:     -3.0593:      0.0000:    YES   
*:          11678:O[CH]1CCCC[CH]1N2C=NC3=C(O)N=CN=C23                                                                                                                                                                                                 :      8.8088:     16.5330:     13.5850:      2.9480:      0.0001:    YES   
*:          11689:O=C1N[CH](CCS(=O)(=O)NNC2=CC=CC=C2)C(=O)N1                                                                                                                                                                                          :     12.3858:     15.7380:     17.5394:     -1.8014:      0.0001:    YES   
*:          11699:NNC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                                   :     10.1227:     14.0000:     15.0375:     -1.0375:      0.0001:    YES   
*:          11709:CC(=C)COC1=CC=C(C)C=C1                                                                                                                                                                                                              :      0.4355:      3.1400:      4.3280:     -1.1880:      0.0000:    YES   
*:          11711:COC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                               :      0.9392:      3.5200:      4.8848:     -1.3648:      0.0000:    YES   
*:          11735:CC[CH](C)OC(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      2.2282:      4.0900:      6.3098:     -2.2198:      0.0000:    YES   
*:          11738:C1COC(CCC2=CC=CC=C2)O1                                                                                                                                                                                                              :      2.3956:      5.4990:      6.4949:     -0.9959:      0.0000:    YES   
*:          11763:COC(=O)[CH](C)CSC1=CC=CC=C1                                                                                                                                                                                                         :      2.4701:      6.1810:      6.5772:     -0.3962:      0.0000:    YES   
*:          11767:CC(C)O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      5.6851:      8.1900:     10.1315:     -1.9415:      0.0000:    YES   
*:          11790:COC1=C(OC)C=C(CC(C)=O)C=C1                                                                                                                                                                                                          :      2.8982:      7.8540:      7.0506:      0.8034:      0.0000:    YES   
*:          11822:COC1=C(OC[CH]2CO2)C(=CC=C1)OC                                                                                                                                                                                                       :      5.3807:      8.6160:      9.7951:     -1.1791:      0.0000:    YES   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                                                                        :      5.6630:      7.2270:     10.1072:     -2.8802:      0.0000:    YES   
*:          11854:CCCC(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                                             :      3.3485:      7.9210:      7.5483:      0.3727:      0.0000:    YES   
*:          11863:CC1=CC=C(C=C1)N2CC[CH](O)C2                                                                                                                                                                                                         :      4.5036:      8.5700:      8.8254:     -0.2554:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                                         :      4.5907:      8.5700:      8.9217:     -0.3517:      0.0000:    YES   
*:          11865:CC[CH](C)N=CC1=C(O)C=CC=C1                                                                                                                                                                                                          :      2.9756:      7.0210:      7.1362:     -0.1152:      0.0000:    YES   
*:          11894:CCCC(=O)NC1=CC=C(OC)C=C1                                                                                                                                                                                                            :      4.9138:      9.1920:      9.2789:     -0.0869:      0.0000:    YES   
*:          11900:OC1=C(CN2CCOCC2)C=CC=C1                                                                                                                                                                                                             :      3.7712:     11.6780:      8.0157:      3.6623:      0.0000:    YES   
*:          11905:CC1=C(C)C=C(NC(=O)CCO)C=C1                                                                                                                                                                                                          :      4.8553:     12.4380:      9.2142:      3.2238:      0.0000:    YES   
*:          11913:CC1=CC(=C(C[CH](N)C(O)=O)C=C1)C                                                                                                                                                                                                     :      5.8656:      9.8330:     10.3311:     -0.4981:      0.0000:    YES   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                       :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11974:CCCCN(C(S)=S)C1=CC=CC=C1                                                                                                                                                                                                            :      0.9964:      2.6720:      4.9480:     -2.2760:      0.0000:    YES   
*:          12006:CCNC1=C2C=NN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                                    :      9.3996:     14.3090:     14.2380:      0.0710:      0.0001:    YES   
*:          12044:CC(C)CCON=CC1=CC=NC=C1                                                                                                                                                                                                              :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12049:CC(C)OC(=O)NN(C)C1=CC=CC=C1                                                                                                                                                                                                         :      6.2289:      8.4830:     10.7328:     -2.2498:      0.0000:    YES   
*:          12050:CCCNCCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12052:CCCNCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12057:CCCCNCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12058:CN(C)CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                         :      6.0622:     11.0930:     10.5485:      0.5445:      0.0000:    YES   
*:          12069:CCCC1(CC(C)=C)C(=O)NC(=S)NC1=O                                                                                                                                                                                                      :      5.2160:      8.2530:      9.6129:     -1.3599:      0.0001:    YES   
*:          12071:NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2                                                                                                                                                                                                     :      6.7457:      9.1300:     11.3040:     -2.1740:      0.0001:    YES   
*:          12077:COC1=C(OC)C=C(CCNC(N)=O)C=C1                                                                                                                                                                                                        :      7.9931:     12.5230:     12.6831:     -0.1601:      0.0000:    YES   
*:          12082:CCCCN(N=O)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                   :      6.7818:      6.5290:     11.3440:     -4.8150:      0.0001:    YES   
*:          12111:CCSC1=C2N=CN(CC)C2=C(SCC)N=N1                                                                                                                                                                                                       :      6.1484:      7.9030:     10.6437:     -2.7407:      0.0001:    YES   
*:          12129:CCCCOCC1=CC=CC=C1                                                                                                                                                                                                                   :      0.1861:      3.7880:      4.0522:     -0.2642:      0.0000:    YES   
*:          12150:CCC(=O)OC1(CCCCC1)C#C                                                                                                                                                                                                               :      2.2907:      4.0350:      6.3790:     -2.3440:      0.0001:    YES   
*:          12179:CCOC(=O)[CH]1[CH](CC(C)C)OC(=O)C1=O                                                                                                                                                                                                 :      4.0962:      8.5200:      8.3750:      0.1450:      0.0000:    YES   
*:          12181:CCOC=C(C(=O)OCC)C(=O)C(=O)OCC                                                                                                                                                                                                       :      6.2315:      9.9210:     10.7356:     -0.8146:      0.0000:    YES   
*:          12223:C[CH](O)CN(C)CC1=CC=CC=C1                                                                                                                                                                                                           :      4.4284:      9.7210:      8.7422:      0.9788:      0.0000:    YES   
*:          12231:CCN(CC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                      :      4.7313:      5.4020:      9.0771:     -3.6751:      0.0000:    YES   
*:          12255:CCCCNC1=CC=C(C=C1)C(=O)NN                                                                                                                                                                                                           :      7.4786:     13.7750:     12.1143:      1.6607:      0.0000:    YES   
*:          12256:CC1=C(CN2CCCCC2)C(=NC(=N1)S)O                                                                                                                                                                                                       :      6.1591:     12.1460:     10.6556:      1.4904:      0.0001:    YES   
*:          12263:CCCCNC1=C2N=CN(CC)C2=NC=N1                                                                                                                                                                                                          :      7.9167:     10.9910:     12.5986:     -1.6076:      0.0001:    YES   
*:          12280:CCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                                         :      8.2770:      8.9360:     12.9970:     -4.0610:      0.0001:    YES   
*:          12302:CCCC[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                                                        :      5.6538:      8.1750:     10.0970:     -1.9220:      0.0001:    YES   
*:          12351:CC(C)=CCCC(C)=CCOC=O                                                                                                                                                                                                                :      0.1374:      2.4800:      3.9984:     -1.5184:      0.0000:    YES   
*:          12357:CC(C)=C[CH]1[CH](COC=O)C1(C)C                                                                                                                                                                                                       :      0.8482:      2.8510:      4.7842:     -1.9332:      0.0000:    YES   
*:          12372:C[CH]1CC=C(O)C12OCC(C)(C)CO2                                                                                                                                                                                                        :      3.6903:      7.6160:      7.9263:     -0.3103:      0.0001:    YES   
*:          12415:CCCCNC(=S)NC1=C(N)N(C)C(=O)N(C)C1=O                                                                                                                                                                                                 :     12.1418:     13.5420:     17.2696:     -3.7276:      0.0001:    YES   
*:          12458:OC(=O)CCCCC1CCCCC1                                                                                                                                                                                                                  :      0.5193:      5.5100:      4.4206:      1.0894:      0.0000:    YES   
*:          12493:C[CH](CCOC=O)CCC=C(C)C                                                                                                                                                                                                              :      0.3480:      2.4960:      4.2312:     -1.7352:      0.0000:    YES   
*:          12502:CCCCCCCOC(=O)CC(C)=O                                                                                                                                                                                                                :      0.8140:      6.1900:      4.7464:      1.4436:      0.0000:    YES   
*:          12509:CCOC(=O)C(C(=O)OCC)C(C)(C)C                                                                                                                                                                                                         :      3.1789:      5.6400:      7.3609:     -1.7209:      0.0000:    YES   
*:          12511:CCOC(=O)CC1(C)OCC(C)(C)CO1                                                                                                                                                                                                          :      2.7614:      6.5360:      6.8993:     -0.3633:      0.0000:    YES   
*:          12544:OCCN1CCCC12CCCCC2                                                                                                                                                                                                                   :      2.1030:      8.6020:      6.1714:      2.4306:      0.0000:    YES   
*:          12553:CCCCCOC(=O)N1CCCCC1                                                                                                                                                                                                                 :      1.9630:      6.2140:      6.0166:      0.1974:      0.0000:    YES   
*:          12555:CN(C)C[CH]1CCCCC12OCCO2                                                                                                                                                                                                             :      3.3624:      7.5730:      7.5637:      0.0093:      0.0001:    YES   
*:          12595:S=C(NCN1CCOCC1)NCN2CCOCC2                                                                                                                                                                                                           :      8.6242:     12.0560:     13.3808:     -1.3248:      0.0001:    YES   
*:          12622:CCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                             :      0.6264:      3.6680:      4.5390:     -0.8710:      0.0000:    YES   
*:          12630:CCC[CH](C)C(=O)OC(CC)CC                                                                                                                                                                                                             :      1.0724:      2.7720:      5.0321:     -2.2601:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                                                  :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12681:CCC(CC)C(=O)OCCOCCOC                                                                                                                                                                                                                :      2.4497:      6.8790:      6.5548:      0.3242:      0.0000:    YES   
*:          12688:C1CCC[N+]2(CCC1)CCCC2                                                                                                                                                                                                               :      5.8122:     12.4290:     10.2721:      2.1569:      0.0000:    YES   
*:          12709:CC(C)N1CCN(CCCO)C[CH]1C                                                                                                                                                                                                             :      4.3716:     11.7960:      8.6794:      3.1166:      0.0000:    YES   
*:          12714:CCN(CC)CCOC(=O)N(CC)CC                                                                                                                                                                                                              :      4.9649:      9.4090:      9.3354:      0.0736:      0.0000:    YES   
*:          12728:OCCCCCCCCCCCO                                                                                                                                                                                                                       :      0.0245:      5.7770:      3.8736:      1.9034:      0.0000:    YES   
*:          12729:CC(C)SC(C[CH](O)[CH](O)CO)SC(C)C                                                                                                                                                                                                    :      5.7975:     11.4030:     10.2558:      1.1472:      0.0001:    YES   
*:          12737:CCCCCCCCCCCN                                                                                                                                                                                                                        :      0.3791:      3.8890:      4.2656:     -0.3766:      0.0000:    YES   
*:          12741:CCCCN(CCCC)CCCO                                                                                                                                                                                                                     :      1.7504:      7.8890:      5.7817:      2.1073:      0.0000:    YES   
*:          12769:CC1=C(C#N)C(=O)OC2=C1C=CC=C2                                                                                                                                                                                                        :      5.9862:      7.6140:     10.4644:     -2.8504:      0.0001:    YES   
*:          12802:N#CC1(C#N)[CH]2CC[CH](C2)C1(C#N)C#N                                                                                                                                                                                                 :      8.1803:     14.6350:     12.8901:      1.7449:      0.0002:    YES   
*:          12810:OC1=NC(=C2NC(=S)N(C3=CC=CC=C3)C2=N1)S                                                                                                                                                                                               :      8.2894:     12.6220:     13.0107:     -0.3887:      0.0001:    YES   
*:          12816:OC1=NC(=C2NC(=O)N(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                                               :     12.3132:     19.8180:     17.4591:      2.3589:      0.0001:    YES   
*:          12840:CC1=CC(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                         :      2.9952:      8.5100:      7.1578:      1.3522:      0.0000:    YES   
*:          12858:OC(=O)C1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                               :      6.0935:     11.5640:     10.5830:      0.9810:      0.0001:    YES   
*:          12866:O=CNC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                           :      4.2532:      9.0840:      8.5485:      0.5355:      0.0000:    YES   
*:          12878:NC(=O)C1=CC2=C(C=CC=C2)C=C1O                                                                                                                                                                                                        :      5.3764:     10.5480:      9.7903:      0.7577:      0.0000:    YES   
*:          12887:O=C1N(C[CH]2CO2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                   :      5.3833:     10.3130:      9.7979:      0.5151:      0.0001:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                                                      :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12941:C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                            :      1.1483:      3.3830:      5.1160:     -1.7330:      0.0000:    YES   
*:          12984:OC(=O)C1=NC(=NC(=C1)O)SCC2=CC=CC=C2                                                                                                                                                                                                 :      8.7176:     15.2530:     13.4841:      1.7689:      0.0001:    YES   
*:          13000:OC1=CC(=C(N=NC2=CC=C(C=C2)S(O)(=O)=O)C(=C1)O)O                                                                                                                                                                                      :     14.1122:     23.1110:     19.4480:      3.6630:      0.0001:    YES   
*:          13006:C(SC1=NN=C(SCC2=CC=CS2)S1)C3=CC=CS3                                                                                                                                                                                                 :      6.3987:     11.5930:     10.9205:      0.6725:      0.0002:    YES   
*:          13009:C(N1C=NC2=C1N=CN=C2)C3=CC=CC=C3                                                                                                                                                                                                     :      6.4976:      9.4660:     11.0298:     -1.5638:      0.0001:    YES   
*:          13012:C=CCOC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                                                      :      7.3747:     12.1070:     11.9995:      0.1075:      0.0001:    YES   
*:          13021:OC1=NC2=C(N=CN2)C(=N1)SCC3=CC=CC=C3                                                                                                                                                                                                 :      8.1883:     14.7240:     12.8989:      1.8251:      0.0001:    YES   
*:          13057:[O-][N+](=O)C1=CC=C(NC(=O)NNC2=CC=C(C=N2)[N+]([O-])=O)C=C1                                                                                                                                                                          :     12.9457:     20.0240:     18.1583:      1.8657:      0.0001:    YES   
*:          13086:OC1=C(C=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                                        :      4.3932:     11.3490:      8.7033:      2.6457:      0.0000:    YES   
*:          13093:OC(=O)[CH](S)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                  :      2.7691:      9.8150:      6.9078:      2.9072:      0.0001:    YES   
*:          13105:OC1=CC=C(C=C1)S(=O)C2=CC=C(O)C=C2                                                                                                                                                                                                   :      5.6618:     16.6700:     10.1058:      6.5642:      0.0000:    YES   
*:          13169:CC1=C(N2C(=O)C=CC2=O)C(=CC=C1)C                                                                                                                                                                                                     :      5.2838:      7.4010:      9.6879:     -2.2869:      0.0000:    YES   
*:          13174:CCOC1=C(C=CC=C1)C=C2SC(=S)NC2=O                                                                                                                                                                                                     :      3.9064:      9.7900:      8.1651:      1.6249:      0.0001:    YES   
*:          13176:CCOC1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                                                                                      :      5.3445:     11.0030:      9.7550:      1.2480:      0.0000:    YES   
*:          13178:O=C(NC1=CC=CC=C1)OCC2=CC=CO2                                                                                                                                                                                                        :      6.2414:      8.7540:     10.7465:     -1.9925:      0.0000:    YES   
*:          13199:COC1=CC=C(C=C1OC)C=C2SC(=O)NC2=O                                                                                                                                                                                                    :      6.9048:      9.4380:     11.4800:     -2.0420:      0.0001:    YES   
*:          13203:COC1=C2N=C(C=C(O)C2=C(OC)C=C1)C(O)=O                                                                                                                                                                                                :      9.2499:     17.2980:     14.0726:      3.2254:      0.0000:    YES   
*:          13206:CC(=O)NC1=C2C(=CC=CC2=C(C=C1)S(O)(=O)=O)O                                                                                                                                                                                           :     12.2387:     19.5330:     17.3768:      2.1562:      0.0001:    YES   
*:          13212:NN=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                        :      4.4963:     10.1040:      8.8173:      1.2867:      0.0000:    YES   
*:          13218:CC1=CC(=NNC(N)=S)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                  :      5.9021:     10.5730:     10.3715:      0.2015:      0.0001:    YES   
*:          13255:COC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                   :     10.1961:     14.6400:     15.1186:     -0.4786:      0.0001:    YES   
*:          13265:NC1=C2N=C(NC2=NC=N1)SCC3=CC=CC=C3                                                                                                                                                                                                   :      9.4210:     15.7830:     14.2617:      1.5213:      0.0001:    YES   
*:          13269:CC1=CC2=C(C=CC=C2)C=C1C                                                                                                                                                                                                             :      1.1664:      3.1930:      5.1360:     -1.9430:      0.0000:    YES   
*:          13296:O[CH]([CH](O)C1=CC=CC=N1)C2=CC=CC=N2                                                                                                                                                                                                :      5.7681:     14.8360:     10.2233:      4.6127:      0.0001:    YES   
*:          13299:O=C1[CH]2[CH]3C[CH](C=C3)[CH]2C(=O)N1CCC#N                                                                                                                                                                                          :      5.3704:     10.6660:      9.7837:      0.8823:      0.0001:    YES   
*:          13302:O=C1NC(=O)[C](N1)(C2CC2)C3=CC=CC=C3                                                                                                                                                                                                 :      6.6640:      9.8830:     11.2138:     -1.3308:      0.0001:    YES   
*:          13310:CC1=CN(CC2=CC=CC=C2)C(=O)NC1=O                                                                                                                                                                                                      :      7.9440:     10.6180:     12.6288:     -2.0108:      0.0000:    YES   
*:          13320:CC[CH]1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                :      8.5589:     11.9790:     13.3087:     -1.3297:      0.0001:    YES   
*:          13322:CC=CC=CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                              :      5.2601:     10.5950:      9.6617:      0.9333:      0.0001:    YES   
*:          13389:COC1=CC=C(C=C1)N2C=NC3=C(N)N=C(N)N=C23                                                                                                                                                                                              :     11.7249:     16.7240:     16.8088:     -0.0848:      0.0001:    YES   
*:          13419:C[CH](C(O)=O)C(=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                 :      6.8772:     12.6990:     11.4495:      1.2495:      0.0000:    YES   
*:          13428:COC1=CC(=CC=C1O)C=C2CCOC2=O                                                                                                                                                                                                         :      4.4533:     10.7540:      8.7698:      1.9842:      0.0000:    YES   
*:          13430:CCOC(=O)C1=C(C)OC2=C1C=C(O)C=C2                                                                                                                                                                                                     :      6.3858:      9.2880:     10.9062:     -1.6182:      0.0000:    YES   
*:          13439:CCOC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                                   :     14.3790:     21.0280:     19.7430:      1.2850:      0.0001:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                                                                                      :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13476:CC1(CC(=O)NC(=O)C1)C2=CC=CC=C2                                                                                                                                                                                                      :      5.2253:      8.4440:      9.6232:     -1.1792:      0.0000:    YES   
*:          13485:CC(=O)NC1=CC=C(C=C1)C(=O)CCC(O)=O                                                                                                                                                                                                   :      7.9783:     15.9550:     12.6668:      3.2882:      0.0000:    YES   
*:          13492:OC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                              :      9.6473:     19.1190:     14.5119:      4.6071:      0.0001:    YES   
*:          13494:OC(=O)C[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                              :     10.1685:     16.9870:     15.0881:      1.8989:      0.0000:    YES   
*:          13504:CC(=O)N[CH]1C(=NN(C1=O)C2=CC=CC=C2)C                                                                                                                                                                                                :      7.4474:      9.0220:     12.0798:     -3.0578:      0.0001:    YES   
*:          13505:COC1=CC=C(C=C1)N2N=C(C)C=C(N)C2=O                                                                                                                                                                                                   :      6.3773:     10.8480:     10.8968:     -0.0488:      0.0000:    YES   
*:          13533:CC1=CC(=C2N=C(C)C(=NC2=C1)C)C                                                                                                                                                                                                       :      2.9073:      6.3740:      7.0606:     -0.6866:      0.0000:    YES   
*:          13542:C1CN(CCO1)CSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                                     :      6.7711:     10.7620:     11.3321:     -0.5701:      0.0001:    YES   
*:          13544:CC1=CC2=C(C=C1)C(=CN2)C[CH](N)C(O)=O                                                                                                                                                                                                :      7.9938:     13.6600:     12.6839:      0.9761:      0.0001:    YES   
*:          13548:CCOC1=CC=C(C=C1)C2=NNC(=O)CC2                                                                                                                                                                                                       :      5.3639:      9.9550:      9.7765:      0.1785:      0.0000:    YES   
*:          13564:CCOC(=O)CCN1C(=N)OC2=C1C=CC=C2                                                                                                                                                                                                      :      6.5229:      9.6740:     11.0578:     -1.3838:      0.0000:    YES   
*:          13587:COC1=CC=C(NC2=CC(=NC(=N2)N)C)C=C1                                                                                                                                                                                                   :      7.8521:     10.3320:     12.5273:     -2.1953:      0.0001:    YES   
*:          13604:CNC1=CC(=NC(=N1)N)SCC2=CC=CC=C2                                                                                                                                                                                                     :      8.3142:      9.5850:     13.0381:     -3.4531:      0.0001:    YES   
*:          13617:CC(C)C1=CC=C(C=CC=O)C=C1                                                                                                                                                                                                            :      0.8471:      5.5060:      4.7830:      0.7230:      0.0000:    YES   
*:          13643:CC(=O)OC(C)(C)C(=S)C1=CC=CC=C1                                                                                                                                                                                                      :      1.2414:      4.6740:      5.2190:     -0.5450:      0.0000:    YES   
*:          13676:CCOC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                                                          :      3.0899:      6.4880:      7.2625:     -0.7745:      0.0000:    YES   
*:          13698:CC[CH](C)OC(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                  :      5.5358:      8.7880:      9.9665:     -1.1785:      0.0000:    YES   
*:          13725:CCCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                            :      1.7796:      5.1160:      5.8139:     -0.6979:      0.0001:    YES   
*:          13747:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=O                                                                                                                                                                                                     :      3.6705:     10.4520:      7.9043:      2.5477:      0.0000:    YES   
*:          13777:CCOC(=O)CN(CC1=CC=CC=C1)C=O                                                                                                                                                                                                         :      4.7359:      9.4250:      9.0822:      0.3428:      0.0000:    YES   
*:          13801:CC[C](SCC(N)=O)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                  :      7.0210:     15.9000:     11.6084:      4.2916:      0.0001:    YES   
*:          13815:CC1(COC(CC2=CC=CC=C2)OC1)[N+]([O-])=O                                                                                                                                                                                               :      3.6390:      8.6180:      7.8696:      0.7484:      0.0001:    YES   
*:          13857:NC(=O)C1(CCCC1)NC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                           :      7.1752:     13.1650:     11.7789:      1.3861:      0.0001:    YES   
*:          13875:NC1=CC(=NC(=N1)N)NC2=CC=C(CCO)C=C2                                                                                                                                                                                                  :     10.8117:     16.8700:     15.7992:      1.0708:      0.0001:    YES   
*:          13889:CN(C)CC1=C(C)NC2=C1C=CC=C2                                                                                                                                                                                                          :      5.5209:      9.2720:      9.9500:     -0.6780:      0.0000:    YES   
*:          13897:CN[CH](CO)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                        :      7.3720:     13.8480:     11.9965:      1.8515:      0.0000:    YES   
*:          13906:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                                    :      5.2802:     12.5540:      9.6840:      2.8700:      0.0001:    YES   
*:          13908:COC(=O)CCC(C)=NNC1=CC=CC=C1                                                                                                                                                                                                         :      4.5318:      7.5470:      8.8566:     -1.3096:      0.0000:    YES   
*:          13922:CCCNCC(=O)NC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                      :      9.6275:     15.0060:     14.4900:      0.5160:      0.0000:    YES   
*:          13963:CN(C)C1=NC(=C2N=C3CCCCC3=NC2=N1)N                                                                                                                                                                                                   :      9.4207:     11.5360:     14.2614:     -2.7254:      0.0001:    YES   
*:          13982:CC(C)C(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                         :      1.1355:      4.6760:      5.1019:     -0.4259:      0.0000:    YES   
*:          13992:CCCCSCC(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      1.7576:      6.6110:      5.7896:      0.8214:      0.0000:    YES   
*:          13993:CCCC(=O)C1=C(OC)C=CC(=C1)C                                                                                                                                                                                                          :      2.7593:      5.9470:      6.8970:     -0.9500:      0.0000:    YES   
*:          14017:CC1=CC=CC(=C1)OC[CH]2CCCO2                                                                                                                                                                                                          :      2.7348:      6.2720:      6.8699:     -0.5979:      0.0000:    YES   
*:          14026:CCC1=CC=C(CCCC(O)=O)C=C1                                                                                                                                                                                                            :      3.1953:      6.9430:      7.3790:     -0.4360:      0.0000:    YES   
*:          14035:CC1=CC(=C(CCC(O)=O)C(=C1)C)C                                                                                                                                                                                                        :      3.7630:      7.1030:      8.0066:     -0.9036:      0.0000:    YES   
*:          14039:CC1=CC=CC(=C1)C(=O)OC(C)(C)C                                                                                                                                                                                                        :      2.8736:      4.0480:      7.0233:     -2.9753:      0.0000:    YES   
*:          14042:CC(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      2.9987:      6.8630:      7.1616:     -0.2986:      0.0000:    YES   
*:          14074:CC(C)COC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                      :      3.7617:      5.2870:      8.0052:     -2.7182:      0.0000:    YES   
*:          14077:CCCOC(=O)[CH](O)CC1=CC=CC=C1                                                                                                                                                                                                        :      3.8202:      5.2870:      8.0699:     -2.7829:      0.0000:    YES   
*:          14085:COC[CH]1CO[CH](CC2=CC=CC=C2)O1                                                                                                                                                                                                      :      3.5385:      7.4310:      7.7585:     -0.3275:      0.0000:    YES   
*:          14095:CCOC[CH]1CO[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.6462:      7.4310:      7.8775:     -0.4465:      0.0000:    YES   
*:          14097:COC1=C(C=CC=C1)[CH]2OCC[CH](C)O2                                                                                                                                                                                                    :      3.1341:      6.7260:      7.3114:     -0.5854:      0.0000:    YES   
*:          14121:CCOC1=C(OCC)C(=C(C=C1)C(C)=O)O                                                                                                                                                                                                      :      5.0292:      8.1010:      9.4065:     -1.3055:      0.0000:    YES   
*:          14126:COCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                         :      3.9913:      8.3060:      8.2590:      0.0470:      0.0000:    YES   
*:          14130:CC(=O)O[CH]1[CH]2CO[CH](O2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                                                :      9.4749:     13.4080:     14.3213:     -0.9133:      0.0001:    YES   
*:          14175:NC1=C(S[CH]2CCCC[CH]2O)C=CC=C1                                                                                                                                                                                                      :      3.6090:     11.4330:      7.8364:      3.5966:      0.0001:    YES   
*:          14180:CC(C)OC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                      :      4.3783:      7.1670:      8.6868:     -1.5198:      0.0000:    YES   
*:          14207:CC(C)(CCC(O)=O)C1=CC=C(N)C=C1                                                                                                                                                                                                       :      5.4330:     10.3140:      9.8529:      0.4611:      0.0000:    YES   
*:          14210:CC(C)OC(=O)NC1=C(C)C(=CC=C1)C                                                                                                                                                                                                       :      5.2483:      7.3290:      9.6486:     -2.3196:      0.0000:    YES   
*:          14230:COC(=O)CCC1=CC=C(NCCO)C=C1                                                                                                                                                                                                          :      5.3581:     12.1500:      9.7700:      2.3800:      0.0000:    YES   
*:          14242:CCC(CC)(NS(=O)(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                :      5.9127:      9.3700:     10.3831:     -1.0131:      0.0001:    YES   
*:          14249:OC[CH](O)[CH](O)[CH](O)CN=CC1=C(O)C=CC=C1                                                                                                                                                                                           :     11.5313:     15.6460:     16.5948:     -0.9488:      0.0001:    YES   
*:          14282:CN1C(=O)N(C)C2=C(N=C(N2)N3CCCCC3)C1=O                                                                                                                                                                                               :     11.5425:     13.5610:     16.6071:     -3.0461:      0.0001:    YES   
*:          14303:CCN(CC)C1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                         :      5.6914:      9.7620:     10.1385:     -0.3765:      0.0000:    YES   
*:          14343:CCCCNC(=O)NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                                    :      6.5214:     10.0330:     11.0562:     -1.0232:      0.0001:    YES   
*:          14345:CCOC(=O)C1=C(C)C(=C(CN)N1)C(=O)OCC                                                                                                                                                                                                  :      8.4395:     13.0800:     13.1766:     -0.0966:      0.0000:    YES   
*:          14353:CCOC(=O)[CH]1NN=C([CH]1C(=O)OCC)C(=O)OCC                                                                                                                                                                                            :      8.4078:      9.8270:     13.1416:     -3.3146:      0.0001:    YES   
*:          14380:CC(C)C1=CC=C(C=C1)C(C)(C)O                                                                                                                                                                                                          :      1.6370:      6.1280:      5.6562:      0.4718:      0.0000:    YES   
*:          14383:CCC(C)(C)C1=CC=C(OC)C=C1                                                                                                                                                                                                            :      1.0124:      2.9630:      4.9657:     -2.0027:      0.0000:    YES   
*:          14386:CC[CH](C)C1=CC=C(CCO)C=C1                                                                                                                                                                                                           :      0.7599:      6.1280:      4.6866:      1.4414:      0.0000:    YES   
*:          14397:CCCCCCC1=C(O)C=C(O)C=C1                                                                                                                                                                                                             :      4.4135:      9.5770:      8.7257:      0.8513:      0.0000:    YES   
*:          14417:C[CH]1C=CCC[CH]1CC(=C)OC(C)=O                                                                                                                                                                                                       :      1.0891:      2.2880:      5.0506:     -2.7626:      0.0000:    YES   
*:          14440:CCOC(=O)[CH]([CH](C(C)=O)C(=O)OCC)C(C)=O                                                                                                                                                                                            :      4.7129:     12.3550:      9.0568:      3.2982:      0.0000:    YES   
*:          14474:CN(C)CCOC1=C(C)C=CC=C1C                                                                                                                                                                                                             :      2.8756:      6.5920:      7.0256:     -0.4336:      0.0000:    YES   
*:          14493:CC(C)C1=CC(=C(C=C1)C(C)C)S(N)(=O)=O                                                                                                                                                                                                 :      3.8980:      5.7960:      8.1558:     -2.3598:      0.0000:    YES   
*:          14514:CCN(CC)CCNC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      6.2923:     10.7190:     10.8029:     -0.0839:      0.0001:    YES   
*:          14522:CC(C)OCCCNC1=NC2=C(C=NN2C)C(=N1)O                                                                                                                                                                                                   :     10.7463:     13.3630:     15.7269:     -2.3639:      0.0001:    YES   
*:          14558:CCC1([CH](C)CC(C)C)C(=O)NC(=O)NC1=O                                                                                                                                                                                                 :      7.0365:     11.9510:     11.6256:      0.3254:      0.0000:    YES   
*:          14564:CCOC(=O)N1CC(=C(C)CN1C(=O)OCC)C                                                                                                                                                                                                     :      7.2824:      7.3690:     11.8975:     -4.5285:      0.0000:    YES   
*:          14565:C[CH](O)CN(C[CH](C)O)S(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                        :     11.4545:     14.5240:     16.5099:     -1.9859:      0.0001:    YES   
*:          14587:OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C(=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                 :     18.7323:     17.0970:     24.5556:     -7.4586:      0.0001:    YES   
*:          14593:O=C(OC1CCCC1)C2CCCCC2                                                                                                                                                                                                               :      1.2887:      3.3600:      5.2712:     -1.9112:      0.0000:    YES   
*:          14601:C[CH](CCC=C(C)C)CC=CC(O)=O                                                                                                                                                                                                          :      1.6576:      5.3440:      5.6791:     -0.3351:      0.0000:    YES   
*:          14612:OC(=O)CCCCCCCCC=CC(O)=O                                                                                                                                                                                                             :      3.6603:     10.6110:      7.8930:      2.7180:      0.0000:    YES   
*:          14615:CCOC(=O)C([CH](C)C=CC)C(=O)OCC                                                                                                                                                                                                      :      3.2324:      5.5730:      7.4201:     -1.8471:      0.0000:    YES   
*:          14643:CCCCCCCCC(=O)OCCC#N                                                                                                                                                                                                                 :      3.0413:      6.1540:      7.2088:     -1.0548:      0.0001:    YES   
*:          14689:C=CCNC(=N)SCCCCSC(=N)NCC=C                                                                                                                                                                                                          :      8.1866:     14.8100:     12.8970:      1.9130:      0.0001:    YES   
*:          14693:O[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                                             :     -0.1131:      4.9280:      3.7215:      1.2065:      0.0000:    YES   
*:          14698:CC[CH]1CC[CH](C(=O)C1)C(C)(C)C                                                                                                                                                                                                      :     -0.1585:      3.5530:      3.6713:     -0.1183:      0.0000:    YES   
*:          14742:C[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                                           :      1.6650:      3.9000:      5.6872:     -1.7872:      0.0000:    YES   
*:          14751:CCOC(=O)[CH](C(C)C)C(=O)CC(C)C                                                                                                                                                                                                      :      1.3294:      6.0670:      5.3162:      0.7508:      0.0000:    YES   
*:          14758:CCCCCC[C](C)(OC(C)=O)C(C)=O                                                                                                                                                                                                         :      1.4400:      5.2170:      5.4385:     -0.2215:      0.0000:    YES   
*:          14771:CCC[CH](C)C(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                       :      3.7555:      5.5190:      7.9983:     -2.4793:      0.0000:    YES   
*:          14784:CCCCOCCOCCOC(=O)CC(C)=O                                                                                                                                                                                                             :      1.8486:     10.1760:      5.8902:      4.2858:      0.0000:    YES   
*:          14793:CN[CH](C[CH](C)CC(C)(C)C)C#C                                                                                                                                                                                                        :      0.9743:      4.4560:      4.9236:     -0.4676:      0.0001:    YES   
*:          14810:CN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                                           :      4.2094:      7.8570:      8.5001:     -0.6431:      0.0000:    YES   
*:          14839:CN(C)C[CH]1CCC[CH](CN(C)C)C1=O                                                                                                                                                                                                      :      4.0929:     10.6540:      8.3713:      2.2827:      0.0000:    YES   
*:          14841:CCN(CC)CCOC(=O)N1CCCCC1                                                                                                                                                                                                             :      4.3059:      9.6420:      8.6068:      1.0352:      0.0000:    YES   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                                                                              :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14847:CCOC(=O)NCCCCCCNC(=O)OCC                                                                                                                                                                                                            :      8.4959:      8.9280:     13.2390:     -4.3110:      0.0000:    YES   
*:          14862:CO[CH]1C[CH](C)CC[CH]1C(C)(C)C                                                                                                                                                                                                      :     -0.9188:      2.1900:      2.8307:     -0.6407:      0.0000:    YES   
*:          14888:CCCCCCCCCCCOC=O                                                                                                                                                                                                                     :     -0.6245:      2.3890:      3.1561:     -0.7671:      0.0000:    YES   
*:          14909:CCCCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                                              :      0.7613:      3.5440:      4.6881:     -1.1441:      0.0000:    YES   
*:          14937:CCCCCCCC(=O)NCCCC                                                                                                                                                                                                                   :      2.1636:      6.5020:      6.2384:      0.2636:      0.0000:    YES   
*:          14938:CCCCCCCC(=O)NCC(C)C                                                                                                                                                                                                                 :      2.1051:      6.5020:      6.1738:      0.3282:      0.0000:    YES   
*:          14956:CCCCCCCCCCCC                                                                                                                                                                                                                        :     -1.6476:     -0.9710:      2.0250:     -2.9960:      0.0000:    YES   
*:          14961:CCCN1CCN(CCCCO)C[CH]1C                                                                                                                                                                                                              :      4.6495:     11.6740:      8.9867:      2.6873:      0.0000:    YES   
*:          14969:CCCCN(CCCC)S(=O)(=O)N1CCOCC1                                                                                                                                                                                                        :      5.7472:      7.5560:     10.2002:     -2.6442:      0.0000:    YES   
*:          14990:CCC[C](C)(O)CC[C](C)(O)CCC                                                                                                                                                                                                          :      3.0272:      5.6540:      7.1931:     -1.5391:      0.0000:    YES   
*:          15024:CCC[N+](CCC)(CCC)CCC                                                                                                                                                                                                                :      4.9276:     11.5950:      9.2941:      2.3009:      0.0000:    YES   
*:          15029:CC[N+]1(CC)CC[N+](CC)(CC)CC1                                                                                                                                                                                                        :     11.4878:     17.7670:     16.5467:      1.2203:      0.0000:    YES   
*:          15061:[O-][N+](=O)C1=C2C=CC=NC2=C3N=CC=CC3=C1                                                                                                                                                                                             :      5.9149:     12.4600:     10.3856:      2.0744:      0.0001:    YES   
*:          15070:[O-][N+](=O)C1=CC(=C(OC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                   :      7.7745:     11.1400:     12.4415:     -1.3015:      0.0001:    YES   
*:          15077:C1=CN=C2C=CC3=C(C=CC=N3)C2=C1                                                                                                                                                                                                       :      4.0673:     10.0560:      8.3430:      1.7130:      0.0001:    YES   
*:          15104:[O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                         :      7.1816:     11.4110:     11.7860:     -0.3750:      0.0001:    YES   
*:          15112:N#CC1(C#N)[CH]2CC[CH](C=C2)C1(C#N)C#N                                                                                                                                                                                               :      8.3135:     14.5670:     13.0374:      1.5296:      0.0002:    YES   
*:          15114:OC(=O)C1=C(SC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                                               :      9.6096:     15.0430:     14.4703:      0.5727:      0.0001:    YES   
*:          15209:OC1=C(C=CC=C1)C2=NC3=CC=CC=C3N2                                                                                                                                                                                                     :      5.4211:     11.5330:      9.8397:      1.6933:      0.0001:    YES   
*:          15218:CCC1=NC2=C(N1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                                :      6.7021:     11.4880:     11.2559:      0.2321:      0.0001:    YES   
*:          15227:OC1=C(C=CC=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                                          :      4.2801:     10.3940:      8.5783:      1.8157:      0.0001:    YES   
*:          15258:[O-][N+](=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                           :      8.4499:     12.1260:     13.1882:     -1.0622:      0.0001:    YES   
*:          15294:OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                                     :      4.5944:      5.7750:      8.9257:     -3.1507:      0.0000:    YES   
*:          15339:ON=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.0448:      7.5410:      7.2126:      0.3284:      0.0001:    YES   
*:          15347:OC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                                     :      5.3418:     11.9710:      9.7521:      2.2189:      0.0000:    YES   
*:          15349:OC1=CC=CC(=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                                     :      5.4290:     11.9710:      9.8484:      2.1226:      0.0000:    YES   
*:          15372:OC(=O)C(NC1=CC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                                                                               :      8.6432:     15.3470:     13.4019:      1.9451:      0.0001:    YES   
*:          15376:CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                                   :      6.6057:      8.8860:     11.1493:     -2.2633:      0.0001:    YES   
*:          15398:NC(=S)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                              :      8.3753:     13.7990:     13.1057:      0.6933:      0.0001:    YES   
*:          15412:CC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      1.0023:      3.3400:      4.9545:     -1.6145:      0.0000:    YES   
*:          15418:CC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                        :      3.2778:      4.7900:      7.4703:     -2.6803:      0.0000:    YES   
*:          15423:N(N=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.6120:      6.3860:      7.8397:     -1.4537:      0.0000:    YES   
*:          15428:O=C(NC1=CC=CC=C1)NC2=CC=CC=C2                                                                                                                                                                                                       :      6.5299:      9.9550:     11.0655:     -1.1105:      0.0000:    YES   
*:          15442:O[CH](C(=O)NC1=CC=CC=N1)C2=CC=CC=C2                                                                                                                                                                                                 :      6.6632:     12.9910:     11.2128:      1.7782:      0.0001:    YES   
*:          15475:CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                                                 :      8.6606:     15.9670:     13.4210:      2.5460:      0.0001:    YES   
*:          15481:COC1=CC=C(CSC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                  :      8.5468:     11.9670:     13.2952:     -1.3282:      0.0001:    YES   
*:          15508:S=C(NCNC(=S)C1=CC=NC=C1)C2=CC=NC=C2                                                                                                                                                                                                 :      6.6759:     14.2640:     11.2269:      3.0371:      0.0001:    YES   
*:          15510:CNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C                                                                                                                                                                                   :     11.5681:     17.6200:     16.6355:      0.9845:      0.0001:    YES   
*:          15561:C1=CC=C(C=C1)C=C[N+]2=CC=CC=C2                                                                                                                                                                                                      :      7.8009:     11.3990:     12.4706:     -1.0716:      0.0000:    YES   
*:          15578:CN1COC2=CC=C3C=CC=CC3=C2C1                                                                                                                                                                                                          :      4.1730:      6.9470:      8.4599:     -1.5129:      0.0001:    YES   
*:          15580:O[CH](CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.7831:     10.5160:      8.0288:      2.4872:      0.0000:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                                                        :      6.9646:      8.4610:     11.5461:     -3.0851:      0.0000:    YES   
*:          15594:O=C1CC(CC(=O)N1)C=CC2=CC=CC=C2                                                                                                                                                                                                      :      3.4912:      8.7030:      7.7061:      0.9969:      0.0000:    YES   
*:          15609:CC(=O)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      5.4041:     10.5750:      9.8209:      0.7541:      0.0000:    YES   
*:          15622:CN(C(C)=O)C1=C2C(=CC=C1)C=CC=C2S(O)(=O)=O                                                                                                                                                                                           :      9.4039:     14.2390:     14.2428:     -0.0038:      0.0001:    YES   
*:          15623:CSCC[CH](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O                                                                                                                                                                                              :      8.6285:     13.2030:     13.3856:     -0.1826:      0.0001:    YES   
*:          15635:NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)N                                                                                                                                                                                                  :      8.7276:     15.8150:     13.4952:      2.3198:      0.0001:    YES   
*:          15665:CCN(C1=CC=CC=C1)C2=C3N=CNC3=NC=N2                                                                                                                                                                                                   :      9.5674:     11.9790:     14.4235:     -2.4445:      0.0001:    YES   
*:          15666:CN1C=NC2=C(N=CN=C12)N(C)C3=CC=CC=C3                                                                                                                                                                                                 :      9.3743:     10.7720:     14.2101:     -3.4381:      0.0001:    YES   
*:          15691:CN(C)C1=CC=C(C=C1)C2=CC=NC=C2                                                                                                                                                                                                       :      4.6722:      8.0650:      9.0117:     -0.9467:      0.0000:    YES   
*:          15710:COC1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                                                                                 :     10.5566:     15.3090:     15.5172:     -0.2082:      0.0000:    YES   
*:          15729:O=C1C=CC(=O)N1CCCCCN2C(=O)C=CC2=O                                                                                                                                                                                                   :      7.1145:     17.2880:     11.7118:      5.5762:      0.0001:    YES   
*:          15760:CC1=CC(=O)CC[CH]1C2=CC=CC=C2                                                                                                                                                                                                        :      1.5225:      5.5190:      5.5296:     -0.0106:      0.0000:    YES   
*:          15791:COC1=C(OC)C=C(C=C1)C(=O)[CH]2COC(=O)C2                                                                                                                                                                                              :      5.1809:     10.3210:      9.5741:      0.7469:      0.0000:    YES   
*:          15825:CC1=C(CC(O)=O)C2=C(N1)C(=C(C)C=C2)C                                                                                                                                                                                                 :      6.1786:     11.0100:     10.6771:      0.3329:      0.0000:    YES   
*:          15827:ON=C1CC[C](CC1)(C(O)=O)C2=CC=CC=C2                                                                                                                                                                                                  :      5.6012:     11.3160:     10.0388:      1.2772:      0.0001:    YES   
*:          15846:CCOC(=O)[CH](CC)N1C(=O)C2=CC=CC=C2S1(=O)=O                                                                                                                                                                                          :      7.1126:      9.5230:     11.7098:     -2.1868:      0.0001:    YES   
*:          15865:CC1=CC(=NC=C1)NC(=N)NC2=CC(=CC=N2)C                                                                                                                                                                                                 :      9.1734:     16.8300:     13.9880:      2.8420:      0.0001:    YES   
*:          15907:CCCCCC(=O)NC1=CC(=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                        :      8.4754:     14.8180:     13.2163:      1.6017:      0.0001:    YES   
*:          15911:CC1=CC(=C(C)C=C1)NC2=NC(=NC(=C2)C)N                                                                                                                                                                                                 :      7.9153:      9.0180:     12.5971:     -3.5791:      0.0001:    YES   
*:          15927:COC1=C(NC(=O)CSC(N)=O)C=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                                       :     16.3790:     23.8760:     21.9540:      1.9220:      0.0001:    YES   
*:          15930:CCN(CC)CCOC(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      8.4385:     14.6070:     13.1755:      1.4315:      0.0001:    YES   
*:          15951:CC1=CC=C(C=C1)C(=O)OC2CCCC2                                                                                                                                                                                                         :      3.0768:      4.2800:      7.2480:     -2.9680:      0.0000:    YES   
*:          15957:O=C(CC1=CC=CC=C1)OC[CH]2CCCO2                                                                                                                                                                                                       :      2.9345:      7.6680:      7.0906:      0.5774:      0.0000:    YES   
*:          15975:CCOC(=O)[C]1(C)O[CH]1C2=CC=C(C)C=C2                                                                                                                                                                                                 :      3.1248:      6.4980:      7.3011:     -0.8031:      0.0001:    YES   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                                                                                    :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          16003:CCOC(=O)C(CC#C)(CC#C)C(=O)OCC                                                                                                                                                                                                       :      3.7693:      7.2100:      8.0136:     -0.8036:      0.0001:    YES   
*:          16016:CC[N+]1=C2C=CC=CC2=C(C)C=C1C                                                                                                                                                                                                        :      7.6835:     10.6250:     12.3408:     -1.7158:      0.0000:    YES   
*:          16034:CC(C)C(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                                                         :      2.6739:      6.8420:      6.8025:      0.0395:      0.0000:    YES   
*:          16079:C[CH]1CCC(=O)[CH](C1)C(=O)C[CH]2CC(=O)NC2=O                                                                                                                                                                                         :      6.1372:     13.6800:     10.6314:      3.0486:      0.0001:    YES   
*:          16128:[O-][N+](=O)C1=CC=C(CCN2CCCCC2)C=C1                                                                                                                                                                                                 :      3.9467:      7.7990:      8.2097:     -0.4107:      0.0001:    YES   
*:          16136:O[CH]1[CH](CNC2=C1C=CC=C2)N3CCOCC3                                                                                                                                                                                                  :      7.2125:     15.4750:     11.8201:      3.6549:      0.0001:    YES   
*:          16152:CCCCOC(=O)[CH]1CCC2=C(C1)C(=NC(=N2)O)O                                                                                                                                                                                              :      7.8931:     15.7770:     12.5726:      3.2044:      0.0001:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                                          :      4.7853:      6.3640:      9.1368:     -2.7728:      0.0001:    YES   
*:          16172:NC(=N)NCCC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                             :     11.9817:     20.9280:     17.0927:      3.8353:      0.0001:    YES   
*:          16200:CCCC(=O)OC1=C(C=CC=C1)C(C)C                                                                                                                                                                                                         :      2.5262:      3.6540:      6.6393:     -2.9853:      0.0000:    YES   
*:          16224:C[CH]1CCO[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                                                      :      2.8022:      5.2530:      6.9444:     -1.6914:      0.0000:    YES   
*:          16238:CCC1=CC(=C(C(O)=O)C(=C1)CC)CC                                                                                                                                                                                                       :      3.6169:      6.4670:      7.8451:     -1.3781:      0.0000:    YES   
*:          16255:CC[CH](CC1=CC=C(OC)C=C1)C(C)=O                                                                                                                                                                                                      :      1.5857:      6.2560:      5.5995:      0.6565:      0.0000:    YES   
*:          16261:CC(C)(C)C1=CC=C(OCCOC=O)C=C1                                                                                                                                                                                                        :      2.6918:      5.4490:      6.8223:     -1.3733:      0.0000:    YES   
*:          16269:CC(C)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                     :      3.4430:      5.6270:      7.6528:     -2.0258:      0.0000:    YES   
*:          16272:CCCCOC(=O)[CH](O)C1=CC=C(C)C=C1                                                                                                                                                                                                     :      3.6157:      5.2440:      7.8438:     -2.5998:      0.0000:    YES   
*:          16305:CCCCOCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                         :      4.2300:      6.7830:      8.5229:     -1.7399:      0.0000:    YES   
*:          16317:CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2COC(C)(C)O2                                                                                                                                                                                           :      6.8279:      9.2010:     11.3949:     -2.1939:      0.0001:    YES   
*:          16325:CCCCN1CCC2=C(C1)C=CC=C2                                                                                                                                                                                                             :      1.8809:      5.4740:      5.9259:     -0.4519:      0.0000:    YES   
*:          16331:CCCC[CH](C)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                        :      2.9182:      7.6990:      7.0727:      0.6263:      0.0000:    YES   
*:          16341:CCCCCNC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                           :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16355:C[CH]1CC(C)(C)N[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.5822:      6.3670:      7.8067:     -1.4397:      0.0001:    YES   
*:          16367:CCN(CC)CC1=CC(=CC=C1)OC(C)=O                                                                                                                                                                                                        :      4.3584:      7.2040:      8.6649:     -1.4609:      0.0000:    YES   
*:          16374:CCCCN(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                          :      4.6217:      5.8570:      8.9560:     -3.0990:      0.0000:    YES   
*:          16386:CCCCOC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                       :      3.3157:      7.0450:      7.5121:     -0.4671:      0.0000:    YES   
*:          16389:CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N                                                                                                                                                                                             :      4.7624:      6.5850:      9.1115:     -2.5265:      0.0001:    YES   
*:          16394:CCCNCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                         :      5.5776:      8.9630:     10.0127:     -1.0497:      0.0000:    YES   
*:          16456:CN(C)CCCN1CC2=CC=CC=C2C1                                                                                                                                                                                                            :      4.4644:      9.0250:      8.7820:      0.2430:      0.0000:    YES   
*:          16476:CC(C)CNCCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                       :      6.1357:     11.0650:     10.6297:      0.4353:      0.0000:    YES   
*:          16484:CCN(CC)CCOC(=O)C1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                                              :      8.1832:     11.5000:     12.8933:     -1.3933:      0.0001:    YES   
*:          16539:CCCCCCSC1=CC=C(C)C=C1                                                                                                                                                                                                               :      0.2894:      3.1460:      4.1664:     -1.0204:      0.0000:    YES   
*:          16561:CN(C)CC1=CC(=CC=C1O)C(C)(C)C                                                                                                                                                                                                        :      4.0040:      9.1010:      8.2731:      0.8279:      0.0000:    YES   
*:          16572:CCN(CC)C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                                        :      4.7267:     10.7470:      9.0720:      1.6750:      0.0000:    YES   
*:          16604:CCN(CC)CCCNC1=CC=CC=C1                                                                                                                                                                                                              :      4.7056:      8.1910:      9.0487:     -0.8577:      0.0000:    YES   
*:          16618:CCC1(CCC(C)C)C(=O)N(C)C(=O)N(C)C1=O                                                                                                                                                                                                 :      6.0664:     11.3900:     10.5531:      0.8369:      0.0000:    YES   
*:          16629:O=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                               :     -0.4227:      3.7850:      3.3792:      0.4058:      0.0000:    YES   
*:          16640:OC(=O)[CH](C1CCCCC1)C2(O)CCCC2                                                                                                                                                                                                      :      3.5440:     10.0560:      7.7645:      2.2915:      0.0000:    YES   
*:          16641:CCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                                         :      3.6511:      4.9430:      7.8829:     -2.9399:      0.0001:    YES   
*:          16674:CCCCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                         :      5.4504:      7.5730:      9.8721:     -2.2991:      0.0000:    YES   
*:          16688:CCCCCCC(C)=CCCC(C)=O                                                                                                                                                                                                                :     -1.0243:      3.0580:      2.7142:      0.3438:      0.0000:    YES   
*:          16732:CCC[CH]1O[CH](CCC)[CH]2CCCO[CH]2O1                                                                                                                                                                                                  :      2.0160:      6.7300:      6.0752:      0.6548:      0.0001:    YES   
*:          16733:CC[CH](C)[CH](O)[CH](C1CCCCC1)C(O)=O                                                                                                                                                                                                :      4.0084:      9.7010:      8.2779:      1.4231:      0.0000:    YES   
*:          16736:CCCC[CH](CC)COCCOC(=O)C=C                                                                                                                                                                                                           :      0.7334:      4.9830:      4.6573:      0.3257:      0.0000:    YES   
*:          16807:CCCCCCC(=O)O[CH](C)CC(C)C                                                                                                                                                                                                           :      1.7553:      2.5260:      5.7871:     -3.2611:      0.0000:    YES   
*:          16813:CCCCCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                                       :      1.3651:      3.4210:      5.3557:     -1.9347:      0.0000:    YES   
*:          16821:CCCC[CH](CC)COC(=O)CCCC                                                                                                                                                                                                             :     -0.1362:      2.5260:      3.6959:     -1.1699:      0.0000:    YES   
*:          16844:CCCCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                                             :      0.6152:      3.4210:      4.5267:     -1.1057:      0.0000:    YES   
*:          16871:CCCCCCCCCCCC(=O)NCO                                                                                                                                                                                                                 :      2.7806:      9.5160:      6.9205:      2.5955:      0.0000:    YES   
*:          16880:CCCC[CH](CC)C(=O)NCCCN(C)C                                                                                                                                                                                                          :      4.3098:      9.9320:      8.6112:      1.3208:      0.0000:    YES   
*:          16917:CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC                                                                                                                                                                                                    :     13.8457:     20.8390:     19.1533:      1.6857:      0.0000:    YES   
*:          16938:OC1=C(C=C(C=C1)[N+]([O-])=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                                       :      6.4754:     13.9280:     11.0052:      2.9228:      0.0001:    YES   
*:          16961:O=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13                                                                                                                                                                                              :      4.1408:      9.3890:      8.4243:      0.9647:      0.0001:    YES   
*:          16984:OC1=CC(=C2C(=N1)C=CC3=C2C=CC=C3)O                                                                                                                                                                                                   :      5.8585:     15.1380:     10.3233:      4.8147:      0.0001:    YES   
*:          16991:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                          :      5.6523:      7.2960:     10.0953:     -2.7993:      0.0001:    YES   
*:          16993:OC(=O)C1=C(SC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                       :      4.9737:     11.6040:      9.3451:      2.2589:      0.0001:    YES   
*:          17004:O=C=NC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                    :      5.1709:      6.1970:      9.5630:     -3.3660:      0.0001:    YES   
*:          17016:[O-][N+](=O)C1=CC=C(C=C1)C2=NN=NN2C3=CC=CC=C3                                                                                                                                                                                       :      7.9190:     12.1720:     12.6012:     -0.4292:      0.0001:    YES   
*:          17021:C1=CC=C(C=C1)C#CC2=CC=CC=C2                                                                                                                                                                                                         :      1.2682:      4.2340:      5.2485:     -1.0145:      0.0001:    YES   
*:          17037:NC1=CC=C(N)C2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                              :      7.9953:     15.4010:     12.6856:      2.7154:      0.0001:    YES   
*:          17050:NC1=CC=C(O)C2=C1C(=O)C3=C(C(=CC=C3O)N)C2=O                                                                                                                                                                                          :     12.0169:     17.1670:     17.1316:      0.0354:      0.0001:    YES   
*:          17051:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C=C1)[N+]([O-])=O                                                                                                                                                                               :      4.3766:      8.7140:      8.6850:      0.0290:      0.0001:    YES   
*:          17060:COC1=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=CC(=C1)C=O                                                                                                                                                                        :      7.3413:     12.5690:     11.9626:      0.6064:      0.0001:    YES   
*:          17088:OC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1                                                                                                                                                                                                     :      4.0263:      8.4720:      8.2977:      0.1743:      0.0001:    YES   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                                                                                                      :      2.9271:      7.1670:      7.0825:      0.0845:      0.0001:    YES   
*:          17151:[O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      3.0436:      6.8070:      7.2113:     -0.4043:      0.0001:    YES   
*:          17167:COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                                   :      7.0590:      9.7470:     11.6505:     -1.9035:      0.0001:    YES   
*:          17178:OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                                :      6.6942:     13.6090:     11.2471:      2.3619:      0.0000:    YES   
*:          17229:O=C1N(CC2=CC=CC=C2)NC3=C1C=CC=C3                                                                                                                                                                                                    :      6.2948:     11.3860:     10.8056:      0.5804:      0.0001:    YES   
*:          17234:COC1=C(NC2=NC3=CC=CC=C3S2)C=CC=C1                                                                                                                                                                                                   :      6.8637:     11.3660:     11.4346:     -0.0686:      0.0001:    YES   
*:          17245:CCOC(=O)C(=CC1=CNC2=C1C=CC=C2)C#N                                                                                                                                                                                                   :      7.5883:     11.6970:     12.2356:     -0.5386:      0.0001:    YES   
*:          17267:CC1=C(C(=CC(=C1)[N+]([O-])=O)C)C2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                            :      4.0377:      8.1060:      8.3103:     -0.2043:      0.0001:    YES   
*:          17302:CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      2.1200:      5.6700:      6.1902:     -0.5202:      0.0000:    YES   
*:          17340:OC(=O)[CH](SC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.4420:     10.0250:      7.6518:      2.3732:      0.0001:    YES   
*:          17365:OC(=O)C1=C(O)C=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                                 :      6.8226:     10.1690:     11.3891:     -1.2201:      0.0000:    YES   
*:          17376:C[N+]1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                     :      8.7981:     11.8450:     13.5731:     -1.7281:      0.0001:    YES   
*:          17388:CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      4.3018:      7.4980:      8.6023:     -1.1043:      0.0000:    YES   
*:          17389:CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      4.6674:      9.3240:      9.0064:      0.3176:      0.0000:    YES   
*:          17402:ON=C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                       :      2.8988:      7.4170:      7.0512:      0.3658:      0.0001:    YES   
*:          17420:C1OC2=CC=C(CNC3=CC=CC=C3)C=C2O1                                                                                                                                                                                                     :      6.3505:      9.4070:     10.8672:     -1.4602:      0.0001:    YES   
*:          17469:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=C(O)C=C2                                                                                                                                                                          :     11.1867:     17.2870:     16.2138:      1.0732:      0.0001:    YES   
*:          17472:OC1=C2N=CN(CC3=CC=CC=C3)C2=NC(=N1)N4CC4                                                                                                                                                                                             :     11.0792:     12.0530:     16.0949:     -4.0419:      0.0001:    YES   
*:          17476:CC(=O)NC1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                                   :      9.4534:     17.6140:     14.2976:      3.3164:      0.0001:    YES   
*:          17487:CC1=C(C=CC=C1)N=NC2=C(C)C=CC=C2                                                                                                                                                                                                     :      3.0734:      4.7470:      7.2442:     -2.4972:      0.0000:    YES   
*:          17502:CC(C)(C1=CC=CN=C1)C(=O)C2=CC=CN=C2                                                                                                                                                                                                  :      4.5961:     11.6220:      8.9276:      2.6944:      0.0001:    YES   
*:          17517:CN(C(=O)NC1=CC=CC=C1)C2=CC=C(O)C=C2                                                                                                                                                                                                 :      9.6967:     12.6250:     14.5665:     -1.9415:      0.0001:    YES   
*:          17520:COC1=CC=C(C=C1)N=NC2=CC=C(OC)C=C2                                                                                                                                                                                                   :      5.2290:      7.2880:      9.6274:     -2.3394:      0.0000:    YES   
*:          17533:CC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                                                                                                         :      7.0307:     12.8240:     11.6192:      1.2048:      0.0001:    YES   
*:          17535:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                         :      9.4959:     15.9960:     14.3445:      1.6515:      0.0001:    YES   
*:          17536:CC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2)S(N)(=O)=O                                                                                                                                                                                         :      9.1834:     12.9750:     13.9990:     -1.0240:      0.0001:    YES   
*:          17537:CN(NS(=O)(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                           :      7.5624:     11.6060:     12.2070:     -0.6010:      0.0001:    YES   
*:          17616:COC1=C(OCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                        :      2.9042:      5.8180:      7.0572:     -1.2392:      0.0000:    YES   
*:          17617:COC1=CC=C(C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                                      :      2.9534:      5.8390:      7.1116:     -1.2726:      0.0000:    YES   
*:          17619:CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                                      :      3.4421:      7.1240:      7.6518:     -0.5278:      0.0000:    YES   
*:          17637:CC(C)CC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                 :      4.9805:      8.0490:      9.3526:     -1.3036:      0.0000:    YES   
*:          17694:C[CH](CC1=C2C=CC=CC2=CC=C1)C(N)=O                                                                                                                                                                                                   :      3.6285:      9.8100:      7.8579:      1.9521:      0.0000:    YES   
*:          17730:CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=CC=C2                                                                                                                                                                                              :      6.0502:      6.5470:     10.5352:     -3.9882:      0.0001:    YES   
*:          17731:CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1                                                                                                                                                                                              :      3.5851:      6.5470:      7.8100:     -1.2630:      0.0001:    YES   
*:          17739:COC1=CC(=CC=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                                :     10.9333:     18.9100:     15.9337:      2.9763:      0.0000:    YES   
*:          17740:OS(=O)(=O)[CH](NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                            :      6.9915:     11.0620:     11.5758:     -0.5138:      0.0001:    YES   
*:          17750:CCOC(=O)C(=CC1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                      :      6.4788:     10.3660:     11.0091:     -0.6431:      0.0001:    YES   
*:          17760:NC(=N)N(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      6.0421:     10.6720:     10.5262:      0.1458:      0.0000:    YES   
*:          17804:CCNC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                  :      9.3970:     12.4530:     14.2352:     -1.7822:      0.0001:    YES   
*:          17819:C(CSSCCNC1=C2N=CNC2=NC=N1)NC3=C4N=CNC4=NC=N3                                                                                                                                                                                        :     20.7181:     26.0290:     26.7511:     -0.7221:      0.0002:    YES   
*:          17824:CC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)C                                                                                                                                                                                                    :      5.0092:     10.2010:      9.3843:      0.8167:      0.0000:    YES   
*:          17850:NC1=C(OCOCOC2=C(N)C=CC=C2)C=CC=C1                                                                                                                                                                                                   :      7.4986:     14.6950:     12.1365:      2.5585:      0.0000:    YES   
*:          17855:CCC1(CCOC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                                :      6.7097:     10.9320:     11.2642:     -0.3322:      0.0001:    YES   
*:          17870:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C#N                                                                                                                                                                                            :     11.1731:     13.7720:     16.1987:     -2.4267:      0.0001:    YES   
*:          17874:CC1=C(N)C(=CC(=C1)C2=CC(=C(N)C(=C2)C)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                          :     15.3673:     22.8630:     20.8356:      2.0274:      0.0001:    YES   
*:          17881:O=C1C(=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4)N5CC5                                                                                                                                                                                          :     11.9258:     17.0740:     17.0309:      0.0431:      0.0003:    YES   
*:          17912:OC(=O)CCC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                    :      3.2013:     10.0380:      7.3856:      2.6524:      0.0000:    YES   
*:          17917:OC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCCC=C2                                                                                                                                                                                               :      4.3780:     11.4650:      8.6865:      2.7785:      0.0001:    YES   
*:          17926:O[C]1(CCCCC1=O)CC2=CC3=C(OCO3)C=C2                                                                                                                                                                                                  :      5.0113:      9.0030:      9.3866:     -0.3836:      0.0001:    YES   
*:          17927:CC(=O)OC[CH]1CO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                                               :      5.8721:      8.3830:     10.3383:     -1.9553:      0.0000:    YES   
*:          17932:CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3S[CH]13)C4=CC=CC=C4                                                                                                                                                                                  :      6.2846:     12.9430:     10.7943:      2.1487:      0.0002:    YES   
*:          17935:CCOC(=O)[CH](C(=O)C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                              :      5.0806:      9.6270:      9.4633:      0.1637:      0.0000:    YES   
*:          17940:CCC(=O)OC1=CC=C(C=C1)C(OC(C)=O)OC(C)=O                                                                                                                                                                                              :      7.2360:      9.2690:     11.8461:     -2.5771:      0.0000:    YES   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                                                                                :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    YES   
*:          17994:CCOC(=O)C[CH](C(=O)OCC)C1=C(O)N=C2N=C(N)N=C(O)C2=N1                                                                                                                                                                                 :     14.3794:     22.5130:     19.7435:      2.7695:      0.0001:    YES   
*:          17995:CCOC(=O)[CH](NC(C)=O)C(C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                 :     11.2003:     16.1920:     16.2288:     -0.0368:      0.0001:    YES   
*:          18000:C1CCC(=CC1)C#CC2=CCCCC2                                                                                                                                                                                                             :     -0.0272:      1.2470:      3.8165:     -2.5695:      0.0001:    YES   
*:          18008:CC(C)N1C[CH](C)C(=O)N(C1=S)C2=CC=CC=C2                                                                                                                                                                                              :      3.5982:      7.8830:      7.8245:      0.0585:      0.0001:    YES   
*:          18009:COC1=CC2=C(CNC[CH](C)O)C=CN=C2C=C1                                                                                                                                                                                                  :      7.6409:     15.1840:     12.2938:      2.8902:      0.0001:    YES   
*:          18018:CCOC(=O)C=C(C)NC1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                 :      7.5327:     13.5830:     12.1741:      1.4089:      0.0000:    YES   
*:          18069:OC(=O)CCC[CH]1CCCC2=C1C=CC=C2                                                                                                                                                                                                       :      1.5948:      7.0520:      5.6096:      1.4424:      0.0000:    YES   
*:          18080:CC(C)OC1=C(CC(C)=C)C=C2OCOC2=C1                                                                                                                                                                                                     :      3.2864:      5.8300:      7.4797:     -1.6497:      0.0000:    YES   
*:          18114:COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1                                                                                                                                                                                         :      6.9092:     15.3130:     11.4849:      3.8281:      0.0000:    YES   
*:          18169:CCCCOC(=O)C1=CC=C(OC(=O)N(C)C)C=C1                                                                                                                                                                                                  :      5.9058:      8.9750:     10.3755:     -1.4005:      0.0000:    YES   
*:          18171:COC(=O)C=CC1=C(C=CC=C1)N(CCO)CCO                                                                                                                                                                                                    :      6.1947:     12.8100:     10.6949:      2.1151:      0.0000:    YES   
*:          18199:CCCCCC[C]1(NC(=O)NC1=O)C2=CC=CN=C2                                                                                                                                                                                                  :      8.5343:     12.0420:     13.2814:     -1.2394:      0.0001:    YES   
*:          18207:C1CCN(CC1)CCN2N=NC(=N2)C3=CC=CC=C3                                                                                                                                                                                                  :      7.8574:      9.1670:     12.5331:     -3.3661:      0.0001:    YES   
*:          18215:CC1(C)CCC(C)(C)C2=C1C=CC=C2                                                                                                                                                                                                         :     -0.1912:      1.8010:      3.6351:     -1.8341:      0.0000:    YES   
*:          18266:CN1C(=O)N(C)C2=C(N=C(CCCCCCC(O)=O)N2)C1=O                                                                                                                                                                                           :     12.0196:     16.2460:     17.1345:     -0.8885:      0.0001:    YES   
*:          18267:CCCCOC(=O)CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                           :     10.7970:     13.8630:     15.7830:     -1.9200:      0.0001:    YES   
*:          18303:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                      :      2.4088:      3.6110:      6.5095:     -2.8985:      0.0000:    YES   
*:          18306:O=C1C2(CCCCC2)C(=O)C13CCCCC3                                                                                                                                                                                                        :      1.0631:      7.4370:      5.0218:      2.4152:      0.0001:    YES   
*:          18319:CCC1(CC)COC(OC1)C2=CC=CC=C2                                                                                                                                                                                                         :      1.9555:      5.1300:      6.0083:     -0.8783:      0.0000:    YES   
*:          18323:CCC[CH](C)COC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                     :      1.3540:      3.8010:      5.3434:     -1.5424:      0.0000:    YES   
*:          18335:CCCCCCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                          :      1.9283:      3.5300:      5.9783:     -2.4483:      0.0000:    YES   
*:          18349:C[CH](COC1=CC=C(C=C1)C(C)(C)C)OC=O                                                                                                                                                                                                  :      2.0571:      5.3250:      6.1207:     -0.7957:      0.0000:    YES   
*:          18352:CC(C)COCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                         :      1.5436:      6.2880:      5.5530:      0.7350:      0.0000:    YES   
*:          18359:CCO[CH](C)OC1=CC=C(CCC(C)=O)C=C1                                                                                                                                                                                                    :      3.2969:      8.1880:      7.4914:      0.6966:      0.0000:    YES   
*:          18364:CCCCO[CH](C)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                    :      5.2369:      7.8330:      9.6361:     -1.8031:      0.0000:    YES   
*:          18368:COC1=CC=C(C=C1OC)C2OCC(C)(C)CO2                                                                                                                                                                                                     :      3.0430:      7.8330:      7.2106:      0.6224:      0.0000:    YES   
*:          18373:COC1=CC(=CC(=C1O)OC)C(=O)OCCC(C)C                                                                                                                                                                                                   :      6.2681:     10.4060:     10.7761:     -0.3701:      0.0000:    YES   
*:          18374:CCC(CC)OC(=O)C1=CC(=C(O)C(=C1)OC)OC                                                                                                                                                                                                 :      8.1084:     10.4060:     12.8107:     -2.4047:      0.0000:    YES   
*:          18382:CN[CH](C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.1622:      5.4890:      6.2369:     -0.7479:      0.0000:    YES   
*:          18398:CC[CH](C)NC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                   :      3.1656:      7.6560:      7.3461:      0.3099:      0.0000:    YES   
*:          18399:CCCCNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                        :      3.7278:      7.6560:      7.9677:     -0.3117:      0.0000:    YES   
*:          18412:COC1=C(C=CC=C1)[CH](O)[CH](C)N2CCCC2                                                                                                                                                                                                :      4.8046:     11.0590:      9.1582:      1.9008:      0.0001:    YES   
*:          18422:CCC[C]1(C)NCCO[C]1(O)C2=CC=CC=C2                                                                                                                                                                                                    :      5.1169:     11.9830:      9.5034:      2.4796:      0.0001:    YES   
*:          18499:COCCCNCC(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                                                        :      6.8187:     12.1560:     11.3848:      0.7712:      0.0000:    YES   
*:          18511:CC[N+](C)(CC)CCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                                                                         :     12.1067:     19.6460:     17.2308:      2.4152:      0.0001:    YES   
*:          18538:CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O                                                                                                                                                                                                     :      3.9139:      9.3300:      8.1734:      1.1566:      0.0000:    YES   
*:          18561:CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC                                                                                                                                                                                        :      9.1561:      9.3110:     13.9688:     -4.6578:      0.0000:    YES   
*:          18582:CCC[N+](C)(C)CCOC(=O)C1=CC=CC=C1                                                                                                                                                                                                    :      7.5869:     15.5380:     12.2340:      3.3040:      0.0000:    YES   
*:          18598:CCN(CC)CCCNC(=O)C1=C(O)C=C(N)C=C1                                                                                                                                                                                                   :     10.4286:     15.4600:     15.3757:      0.0843:      0.0000:    YES   
*:          18626:O=C(SCCSSCCSC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                                  :      7.8669:     14.1290:     12.5436:      1.5854:      0.0001:    YES   
*:          18651:CCCC(=O)O[C](C)(CCC=C(C)C)C=C                                                                                                                                                                                                       :      2.1615:      2.5140:      6.2361:     -3.7221:      0.0000:    YES   
*:          18658:CCOC(=O)[CH](CCC1CCCCC1)C(C)=O                                                                                                                                                                                                      :      0.8564:      6.1770:      4.7932:      1.3838:      0.0000:    YES   
*:          18665:OC(=O)C(CCCCCCCCCC=C)C(O)=O                                                                                                                                                                                                         :      3.3097:     10.1640:      7.5055:      2.6585:      0.0000:    YES   
*:          18684:COC1=C(OC)C(=CC(=C1)CC[N+](C)(C)C)OC                                                                                                                                                                                                :      9.9630:     17.2340:     14.8609:      2.3731:      0.0000:    YES   
*:          18693:CCCCN(CCCC)CCOC1=C(O)N=C(O)N=C1                                                                                                                                                                                                     :      8.8315:     17.1710:     13.6100:      3.5610:      0.0000:    YES   
*:          18701:CC(=C)CN(CC(C)=C)C(=N)OCC(C)(C)C                                                                                                                                                                                                    :      3.9096:      6.7720:      8.1687:     -1.3967:      0.0000:    YES   
*:          18732:C[CH]1CO[CH](CCCCCCCCC=C)O1                                                                                                                                                                                                         :      1.2860:      3.4260:      5.2682:     -1.8422:      0.0000:    YES   
*:          18735:CCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                                                :      1.3414:      4.8420:      5.3294:     -0.4874:      0.0000:    YES   
*:          18737:CCC1(CC)COC2(CCC(C)CC2)OC1                                                                                                                                                                                                          :      0.8911:      3.6540:      4.8317:     -1.1777:      0.0000:    YES   
*:          18780:CCCCN(CCCC)CCCOC(=O)C=C                                                                                                                                                                                                             :      2.6826:      6.3550:      6.8122:     -0.4572:      0.0000:    YES   
*:          18782:CCN(CC)CCOC(=O)CC1CCCCC1                                                                                                                                                                                                            :      2.3974:      6.3090:      6.4970:     -0.1880:      0.0000:    YES   
*:          18797:C=CC[N+]1(CCCCC1)CCN2CCOCC2                                                                                                                                                                                                         :      8.4784:     17.7930:     13.2196:      4.5734:      0.0000:    YES   
*:          18815:C[CH](CO)CC1CCC(CC1)C(C)(C)C                                                                                                                                                                                                        :     -0.0692:      4.3260:      3.7700:      0.5560:      0.0000:    YES   
*:          18822:CCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                          :      0.1882:      3.2980:      4.0546:     -0.7566:      0.0000:    YES   
*:          18830:CCCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                              :     -0.3961:      3.2980:      3.4086:     -0.1106:      0.0000:    YES   
*:          18860:CCCCCCCCCN1CCCCC1                                                                                                                                                                                                                   :      0.0363:      3.4400:      3.8866:     -0.4466:      0.0000:    YES   
*:          18868:CCCCCCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                          :      6.1444:     13.3130:     10.6394:      2.6736:      0.0000:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                                                                                                                     :     -1.1766:      3.7700:      2.5457:      1.2243:      0.0000:    YES   
*:          18900:CCCCCCCCCCCCNCC                                                                                                                                                                                                                     :      0.9733:      3.3030:      4.9225:     -1.6195:      0.0000:    YES   
*:          18919:OC1=C2C(=O)C3=C(C=C(C(=C3C(=O)C2=C(C=C1S(O)(=O)=O)[N+]([O-])=O)O)S(O)(=O)=O)[N+]([O-])=O                                                                                                                                            :     21.7011:     27.7330:     27.8378:     -0.1048:      0.0002:    YES   
*:          18974:O=C1C=C[CH]2C(=O)C3=C(C=CC=C3)C(=O)C2=C1                                                                                                                                                                                            :      4.2503:     12.2440:      8.5453:      3.6987:      0.0001:    YES   
*:          19001:O=C1N(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                 :      5.0111:      7.2790:      9.3864:     -2.1074:      0.0001:    YES   
*:          19023:NC1=CC2=C(C=C1S(O)(=O)=O)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                     :     11.4005:     18.2800:     16.4501:      1.8299:      0.0001:    YES   
*:          19025:[O-][N+](=O)C1=C(OC(=O)C2=CC=CC=C2)C=C3OCOC3=C1                                                                                                                                                                                     :      7.5471:     10.2310:     12.1901:     -1.9591:      0.0001:    YES   
*:          19045:N1C=NC2=C(SC3=CC4=CC=CC=C4C=C3)N=CN=C12                                                                                                                                                                                             :      7.5964:     11.3580:     12.2446:     -0.8866:      0.0002:    YES   
*:          19048:O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                      :      2.7318:      6.8930:      6.8666:      0.0264:      0.0000:    YES   
*:          19069:CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                                                                                                           :      7.9136:     10.2200:     12.5952:     -2.3752:      0.0001:    YES   
*:          19156:CC1=CC=C(C=C1)S(=O)(=O)N2C=NC3=C(C=CC=C3)C2=O                                                                                                                                                                                       :      8.4969:     10.3070:     13.2401:     -2.9331:      0.0001:    YES   
*:          19186:OC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.0162:      9.2370:      7.1811:      2.0559:      0.0000:    YES   
*:          19219:O=C(C=CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      4.6470:      9.5330:      8.9839:      0.5491:      0.0001:    YES   
*:          19258:OC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2                                                                                                                                                                                                     :      2.8472:      8.1270:      6.9941:      1.1329:      0.0000:    YES   
*:          19327:C1CCC2=C(C1)NC3=C2C=CC4=CN=CC=C34                                                                                                                                                                                                   :      6.4260:      9.9710:     10.9507:     -0.9797:      0.0001:    YES   
*:          19368:S=C1SCN(CN1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                  :      5.8922:      1.8070:     10.3605:     -8.5535:      0.0001:    YES   
*:          19370:CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2                                                                                                                                                                                               :      7.5360:     10.2650:     12.1778:     -1.9128:      0.0001:    YES   
*:          19371:O=C(NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                                                                 :      6.8106:     10.7700:     11.3759:     -0.6059:      0.0001:    YES   
*:          19391:CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C                                                                                                                                                                                                   :      2.4052:      5.6250:      6.5056:     -0.8806:      0.0000:    YES   
*:          19402:CCC1(O)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                    :      3.2980:      7.9670:      7.4925:      0.4745:      0.0001:    YES   
*:          19435:OC(=O)C(CS)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.3757:      9.7750:      7.5785:      2.1965:      0.0001:    YES   
*:          19439:COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      5.2189:      6.7500:      9.6161:     -2.8661:      0.0000:    YES   
*:          19452:CC1(C)CC(=O)C2=C(C1)OC(=O)C3=C2C=CC=C3                                                                                                                                                                                              :      5.3822:      7.4930:      9.7968:     -2.3038:      0.0001:    YES   
*:          19470:COC1=C(O)C(=C(C=C1)C(=O)C2=CC=CC=C2)OC                                                                                                                                                                                              :      7.0428:     12.1510:     11.6325:      0.5185:      0.0000:    YES   
*:          19492:CC1(C)C2=C(NC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                    :      4.0143:      6.1260:      8.2845:     -2.1585:      0.0001:    YES   
*:          19520:CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      4.7461:      6.8270:      9.0935:     -2.2665:      0.0000:    YES   
*:          19524:CC1=C(C=CC=C1)N2C(=O)[CH]3CC=CC[CH]3C2=O                                                                                                                                                                                            :      5.0646:      6.7620:      9.4456:     -2.6836:      0.0001:    YES   
*:          19560:CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC                                                                                                                                                                                           :      9.1119:     11.3500:     13.9200:     -2.5700:      0.0001:    YES   
*:          19583:CCOC1=CC=C2SC(=NC2=C1)NS(=O)(=O)C3=CC=C(N)C=C3                                                                                                                                                                                      :      9.5155:     15.3480:     14.3662:      0.9818:      0.0002:    YES   
*:          19662:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CS4)N=CN=C23                                                                                                                                                                           :     15.0187:     19.8040:     20.4502:     -0.6462:      0.0002:    YES   
*:          19668:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC=C(O)C=C3)C1=O                                                                                                                                                                                  :     15.3322:     18.5470:     20.7968:     -2.2498:      0.0001:    YES   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19689:CCCCC(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                                                                       :      3.1138:      6.5320:      7.2889:     -0.7569:      0.0000:    YES   
*:          19718:CCN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.2576:      5.0370:      7.4479:     -2.4109:      0.0000:    YES   
*:          19743:CN(C)CCC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                     :      4.2781:      9.2010:      8.5761:      0.6249:      0.0000:    YES   
*:          19744:OC1=C(CNCCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                       :      4.2785:     10.8240:      8.5765:      2.2475:      0.0000:    YES   
*:          19833:CCC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                                                                                    :      3.8683:     13.0300:      8.1230:      4.9070:      0.0001:    YES   
*:          19854:NS(=O)(=O)C1=CC=C(N[CH](C[CH](C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1                                                                                                                                                                :     15.1102:     21.1960:     20.5513:      0.6447:      0.0002:    YES   
*:          19856:C1CCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CC4                                                                                                                                                                                                :      8.4680:     10.4840:     13.2082:     -2.7242:      0.0001:    YES   
*:          19869:C1C[CH](CC=C1)[CH]2OC[CH](O2)C3=CC=CC=C3                                                                                                                                                                                            :      3.1940:      5.4180:      7.3775:     -1.9595:      0.0001:    YES   
*:          19885:CCOC(=O)[CH]1CCC(=O)[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                                           :      5.2604:      8.6930:      9.6621:     -0.9691:      0.0001:    YES   
*:          19886:CCOC(=O)CC1=CCC2=C(OC)C(=CC=C12)OC                                                                                                                                                                                                  :      5.4307:      7.5610:      9.8503:     -2.2893:      0.0001:    YES   
*:          19903:O=C1[CH](CN2CCCCC2)CC3=C1C=CC=C3                                                                                                                                                                                                    :      3.1832:      8.4890:      7.3656:      1.1234:      0.0001:    YES   
*:          19907:O=C1[CH](CN1C2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                                    :      3.1794:      8.4570:      7.3615:      1.0955:      0.0001:    YES   
*:          19929:CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                      :      5.8793:      9.3840:     10.3463:     -0.9623:      0.0001:    YES   
*:          19931:CC(=O)O[CH]1CCC(=O)[CH](C1)C(=O)CC2CC(=O)NC(=O)C2                                                                                                                                                                                   :      9.3368:     16.3050:     14.1686:      2.1364:      0.0001:    YES   
*:          19940:CN1CCN(CC1)CCN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                               :      9.3870:     14.3680:     14.2242:      0.1438:      0.0001:    YES   
*:          19959:C[CH](CN(C)C)C(=O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                                                                              :      6.1499:     10.5210:     10.6454:     -0.1244:      0.0001:    YES   
*:          19969:CCN1C[CH](CC2=C1C=CC=C2)C(=O)N[CH](C)C(O)=O                                                                                                                                                                                         :      7.9988:     14.3170:     12.6895:      1.6275:      0.0001:    YES   
*:          20030:CCCC[CH](OC(=O)CC)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                :      4.7893:      7.1690:      9.1412:     -1.9722:      0.0000:    YES   
*:          20064:CC[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                                 :      4.4602:      9.4840:      8.7774:      0.7066:      0.0000:    YES   
*:          20072:CCCCCCC(=NOCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      4.4222:      7.0320:      8.7354:     -1.7034:      0.0001:    YES   
*:          20084:CCC1(COC(OC1)C2=CC=C(C=C2)C(C)C)[N+]([O-])=O                                                                                                                                                                                        :      3.0840:      8.3300:      7.2560:      1.0740:      0.0001:    YES   
*:          20111:CCC1=CC2=C(C=C1)[CH](C)CCC2(C)C                                                                                                                                                                                                     :      0.1927:      1.7570:      4.0595:     -2.3025:      0.0000:    YES   
*:          20115:CCCCN1CCC[CH](C1=N)C2=CC=CC=C2                                                                                                                                                                                                      :      2.7055:      6.6720:      6.8375:     -0.1655:      0.0000:    YES   
*:          20152:CCCCN(CCCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                                        :      4.4932:      6.1170:      8.8139:     -2.6969:      0.0001:    YES   
*:          20155:CCN(CC)S(=O)(=O)NC1=C(C)N(C)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                      :     13.5352:     12.6500:     18.8101:     -6.1601:      0.0001:    YES   
*:          20159:C[CH](CC1=CC(=CC=C1C)C(C)(C)C)C=O                                                                                                                                                                                                   :     -0.2627:      4.5610:      3.5561:      1.0049:      0.0000:    YES   
*:          20162:CC1(C)C[C](C)(O)C(C)(C)C2=C1C=CC=C2                                                                                                                                                                                                 :      2.0001:      6.1140:      6.0577:      0.0563:      0.0001:    YES   
*:          20179:CCCC(=O)OC1=C(C)C=C(C=C1)C(C)(C)C                                                                                                                                                                                                   :      2.2899:      3.4870:      6.3781:     -2.8911:      0.0000:    YES   
*:          20189:CCCC[CH](CC)OC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                    :      2.1830:      3.6780:      6.2599:     -2.5819:      0.0000:    YES   
*:          20194:CCCCCCC(=O)OCCC1=CC=CC=C1                                                                                                                                                                                                           :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20201:CCCCCCCC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                                         :      1.7822:      3.4070:      5.8168:     -2.4098:      0.0000:    YES   
*:          20212:CCC1(C)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                                                                                      :      1.9237:      5.0070:      5.9732:     -0.9662:      0.0000:    YES   
*:          20223:CCCCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                     :      3.2094:      5.3820:      7.3946:     -2.0126:      0.0000:    YES   
*:          20224:CCCCCCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                     :      3.3821:      4.9170:      7.5855:     -2.6685:      0.0000:    YES   
*:          20228:CCCC[C](O)(CC(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                    :      4.1781:      8.5480:      8.4655:      0.0825:      0.0000:    YES   
*:          20230:CO[CH](C)CCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                 :      2.6278:      5.7330:      6.7516:     -1.0186:      0.0000:    YES   
*:          20247:C[C]1(CC2=CC=CC=C2)OC[CH](CCCCO)O1                                                                                                                                                                                                  :      4.0017:      9.4440:      8.2705:      1.1735:      0.0001:    YES   
*:          20249:CCCC1(C)COC(OC1)C2=CC=C(OC)C=C2                                                                                                                                                                                                     :      3.3163:      6.3580:      7.5128:     -1.1548:      0.0000:    YES   
*:          20256:COC1=CC=C(C=C1OC)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                                            :      3.5661:      7.7080:      7.7889:     -0.0809:      0.0001:    YES   
*:          20257:CCC1(C)COC(OC1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                                  :      5.3130:      7.7080:      9.7202:     -2.0122:      0.0000:    YES   
*:          20276:C=CC[N+]1(CCOCC1)CCC2=CC=CC=C2                                                                                                                                                                                                      :      7.1012:     15.5950:     11.6971:      3.8979:      0.0000:    YES   
*:          20291:CCCCCCCCC(=O)NC1=C(O)C=CC=C1                                                                                                                                                                                                        :      5.3046:     11.3310:      9.7110:      1.6200:      0.0000:    YES   
*:          20293:CCOC(=O)C1=CC=C(OCCN(CC)CC)C=C1                                                                                                                                                                                                     :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20308:C[CH](CC1=CC=CC=C1)NC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                             :     13.9651:     14.5190:     19.2854:     -4.7664:      0.0001:    YES   
*:          20372:COC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                                :      2.7631:      6.6560:      6.9012:     -0.2452:      0.0000:    YES   
*:          20398:CCCCN(CCCC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                  :      4.1472:      4.9100:      8.4313:     -3.5213:      0.0000:    YES   
*:          20436:CC[CH]1C[CH](C(C)=C)C(=C1C)CC[CH](C)O                                                                                                                                                                                               :      0.1358:      4.1700:      3.9967:      0.1733:      0.0000:    YES   
*:          20448:OC(=O)[CH](C1CCCCC1)C2(O)CCCCCC2                                                                                                                                                                                                    :      3.2519:      9.8100:      7.4416:      2.3684:      0.0000:    YES   
*:          20472:O=C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                                                                           :      3.2528:     10.6400:      7.4426:      3.1974:      0.0000:    YES   
*:          20494:CC(C)(C1CCC(O)CC1)C2CCC(O)CC2                                                                                                                                                                                                       :      3.9305:      5.9960:      8.1917:     -2.1957:      0.0000:    YES   
*:          20542:CC(C)[CH](N)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                                                :      9.3966:     14.9960:     14.2348:      0.7612:      0.0001:    YES   
*:          20583:CCCCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                                             :     -0.5421:      3.1750:      3.2471:     -0.0721:      0.0000:    YES   
*:          20590:CCCCCCCCCCCCOC(=O)[CH](C)O                                                                                                                                                                                                          :      1.4825:      3.0860:      5.4854:     -2.3994:      0.0000:    YES   
*:          20620:CCCCS(=O)(=O)OCC(CC)(CC)COS(=O)(=O)CCCC                                                                                                                                                                                             :      6.1408:      8.1800:     10.6353:     -2.4553:      0.0001:    YES   
*:          20624:CC[N+]1(CC)CC[N+]2(CCC[CH](C)CC2)CC1                                                                                                                                                                                                :     11.4899:     17.7520:     16.5490:      1.2030:      0.0000:    YES   
*:          20627:C[N+](C)(C)CCC[N+]1(C)C[CH]2CCCC[CH]2C1                                                                                                                                                                                             :     11.8119:     17.7520:     16.9049:      0.8471:      0.0001:    YES   
*:          20646:OC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                                                                                                      :      9.9404:     14.9590:     14.8359:      0.1231:      0.0001:    YES   
*:          20670:OS(=O)(=O)C1=CC2=C(NC(C2=O)=C3NC4=CC=C(C=C4C3=O)S(O)(=O)=O)C=C1                                                                                                                                                                     :     18.4245:     25.9630:     24.2154:      1.7476:      0.0002:    YES   
*:          20770:OC1=C(N=NC2=CC=CC=C2)C3=C(C=C(C=C3C=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                        :     15.1843:     22.4870:     20.6333:      1.8537:      0.0001:    YES   
*:          20777:NC(=O)C1=CC=C(C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                                       :     12.4346:     23.0780:     17.5933:      5.4847:      0.0001:    YES   
*:          20783:OC(=O)C1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)[CH]1N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                            :     19.3153:     25.4570:     25.2001:      0.2569:      0.0001:    YES   
*:          20791:CC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                   :      3.2504:      7.0290:      7.4399:     -0.4109:      0.0001:    YES   
*:          20808:CCOC(=O)C1=C2C(=CC=C1)C(=O)C3=C2C=CC=C3                                                                                                                                                                                             :      5.2087:      8.2370:      9.6049:     -1.3679:      0.0001:    YES   
*:          20821:COC1=CC=CC2=C1C(=O)C3=C(C=CC=C3OC)C2=O                                                                                                                                                                                              :      4.7671:     10.9550:      9.1166:      1.8384:      0.0001:    YES   
*:          20846:CN(C(C)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2=O                                                                                                                                                                                             :      6.2615:     10.7990:     10.7688:      0.0302:      0.0001:    YES   
*:          20851:CCC1=C(N)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                           :      5.8694:     11.7830:     10.3353:      1.4477:      0.0001:    YES   
*:          20862:OC(=O)CCC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                           :      6.7054:     14.0810:     11.2596:      2.8214:      0.0001:    YES   
*:          20908:CCC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                       :      2.1530:      4.1240:      6.2267:     -2.1027:      0.0000:    YES   
*:          20916:CC1=NC2=C(C=C(C=C2)C3=CC=CC=C3)N=C1C                                                                                                                                                                                                :      4.4385:      7.5750:      8.7535:     -1.1785:      0.0001:    YES   
*:          20919:COC1=CC=C(C=C1)C2=C(N)C=C3C=CC=CC3=N2                                                                                                                                                                                               :      5.1388:     11.9550:      9.5276:      2.4274:      0.0001:    YES   
*:          20922:O=C(C[N+]1=CC=NC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                           :     10.2779:     15.0920:     15.2091:     -0.1171:      0.0001:    YES   
*:          20952:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(C=CC=C3)N=C2                                                                                                                                                                                 :     13.2048:     16.8510:     18.4448:     -1.5938:      0.0001:    YES   
*:          20958:OC1=C(C=NCCN=CC2=CC(=CC=C2O)[N+]([O-])=O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                                      :      9.3459:     18.3320:     14.1787:      4.1533:      0.0001:    YES   
*:          20995:COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)C(CC3)=CO                                                                                                                                                                                            :      4.6347:     11.1800:      8.9704:      2.2096:      0.0001:    YES   
*:          21004:CC(=O)C(C(C)=O)C(=O)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                           :      3.9100:     12.3630:      8.1691:      4.1939:      0.0000:    YES   
*:          21011:COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2                                                                                                                                                                                               :      3.6820:     10.1120:      7.9170:      2.1950:      0.0000:    YES   
*:          21027:CC1=CC=C(C=C1)C(=O)OCC2=CC3=C(OCO3)C=C2                                                                                                                                                                                             :      6.4902:      8.4450:     11.0216:     -2.5766:      0.0001:    YES   
*:          21030:O=C(CC(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                         :      5.4854:     12.9510:      9.9108:      3.0402:      0.0001:    YES   
*:          21059:O=C1CC[CH](N1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      3.3171:      8.2240:      7.5137:      0.7103:      0.0001:    YES   
*:          21079:CC1=[N+](CC(=O)C2=CC=CC=C2)C3=C(O1)C=CC=C3                                                                                                                                                                                          :     11.5897:     14.6680:     16.6593:     -1.9913:      0.0001:    YES   
*:          21081:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=CS3                                                                                                                                                                                           :     11.8802:     16.2010:     16.9804:     -0.7794:      0.0001:    YES   
*:          21086:O[CH]([CH](N=CC1=CC=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                                        :      7.0388:     12.6420:     11.6281:      1.0139:      0.0001:    YES   
*:          21094:COC1=C(OCC2=CC=CC=C2)C=C(C=C1)C=C[N+]([O-])=O                                                                                                                                                                                       :      4.1594:      9.0080:      8.4448:      0.5632:      0.0001:    YES   
*:          21125:CN1C=C(CCC2=CC=NC=C2)C3=CC=CC=C13                                                                                                                                                                                                   :      4.0069:      8.5350:      8.2763:      0.2587:      0.0001:    YES   
*:          21134:CCC(=O)C1=CC=C(NC(=S)NC2=CC=CC=C2)C=C1                                                                                                                                                                                              :      5.7219:      9.9360:     10.1723:     -0.2363:      0.0001:    YES   
*:          21141:CC1=C(NC(=O)C(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                                            :      8.0204:     11.2280:     12.7133:     -1.4853:      0.0001:    YES   
*:          21157:COC1=CC2=C(C=C1OC)N=C3C=C(OC)C(=CC3=N2)OC                                                                                                                                                                                           :      7.6966:     12.4670:     12.3554:      0.1116:      0.0001:    YES   
*:          21181:N=C(NN=CC1=CC=CC=C1)C(=N)NN=CC2=CC=CC=C2                                                                                                                                                                                            :      7.7830:     13.3630:     12.4509:      0.9121:      0.0001:    YES   
*:          21195:CCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      1.8279:      5.8760:      5.8673:      0.0087:      0.0000:    YES   
*:          21202:COC1=CC=C(C=C1)C=CC2=CC=C(OC)C=C2                                                                                                                                                                                                   :      2.9406:      6.3640:      7.0974:     -0.7334:      0.0000:    YES   
*:          21211:CC[CH]1CCC2=C(C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                             :      2.7838:      8.1790:      6.9241:      1.2549:      0.0001:    YES   
*:          21236:CC1=CC=C(C=C1)C(O)(C(O)=O)C2=CC=C(C)C=C2                                                                                                                                                                                            :      6.9059:      9.1690:     11.4812:     -2.3122:      0.0000:    YES   
*:          21258:COC1=CC(=CC=C1)[CH](O)C(=O)C2=CC=CC(=C2)OC                                                                                                                                                                                          :      7.0184:      9.3650:     11.6056:     -2.2406:      0.0001:    YES   
*:          21269:COC1=CC=C(C=C1)C(O)(C(O)=O)C2=CC=C(OC)C=C2                                                                                                                                                                                          :      9.0616:     11.7100:     13.8644:     -2.1544:      0.0001:    YES   
*:          21278:O=C1CCCC[CH]1NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                                 :      3.2713:      8.2480:      7.4630:      0.7850:      0.0001:    YES   
*:          21289:CN(C)C1=CC=C(CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                 :      4.2092:      7.9000:      8.4999:     -0.5999:      0.0000:    YES   
*:          21338:CN(C)C1=CC2=C(C=C1)C=C3C=C(C)C(=CC3=N2)N                                                                                                                                                                                            :      6.5227:     12.3800:     11.0576:      1.3224:      0.0001:    YES   
*:          21342:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2NC(C)=O                                                                                                                                                                                           :      8.2090:     14.6860:     12.9218:      1.7642:      0.0001:    YES   
*:          21377:CN(C)C1=CC=C(C=C1)N=C2C=C(C)C(=O)C(=C2)C                                                                                                                                                                                            :      5.5884:      8.1390:     10.0246:     -1.8856:      0.0001:    YES   
*:          21382:CC(C)(C1=CC=C(N)C=C1)C(=O)C2=CC=C(N)C=C2                                                                                                                                                                                            :      6.1890:     12.7590:     10.6886:      2.0704:      0.0001:    YES   
*:          21386:CC(CCC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                                  :      6.3325:     10.0000:     10.8473:     -0.8473:      0.0001:    YES   
*:          21395:COC1=CC=C(C=C1)N=NC2=CC(=C(OC)C(=C2)OC)OC                                                                                                                                                                                           :      8.5276:      9.7450:     13.2740:     -3.5290:      0.0001:    YES   
*:          21412:CN1C(=O)N(C)C2=C(N(CCO)C(=N2)CC3=CC=CC=C3)C1=O                                                                                                                                                                                      :     11.4358:     15.8100:     16.4892:     -0.6792:      0.0001:    YES   
*:          21437:CC(=C)C[C](C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                 :      3.0247:      7.1140:      7.1904:     -0.0764:      0.0001:    YES   
*:          21443:CCCC(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                                                  :      5.5279:     10.9140:      9.9578:      0.9562:      0.0000:    YES   
*:          21533:CCOC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                               :      3.5161:      8.0170:      7.7336:      0.2834:      0.0000:    YES   
*:          21552:CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                      :     10.1160:     12.7170:     15.0301:     -2.3131:      0.0001:    YES   
*:          21554:CC1=CC(=C(N=NC2=C(C)C=C(N)C(=C2)C)C(=C1)C)S(O)(=O)=O                                                                                                                                                                                :      9.8364:     14.4440:     14.7210:     -0.2770:      0.0001:    YES   
*:          21573:NC(=N)NC(=N)NC1=CC=C(SC2=CC=C(NC(=N)NC(N)=N)C=C2)C=C1                                                                                                                                                                               :     19.6680:     32.0830:     25.5901:      6.4929:      0.0001:    YES   
*:          21626:NC1=NC(=C2N=C(C(=NC2=N1)N)C3=CC=C(C=C3)N(CCO)CCO)N                                                                                                                                                                                  :     16.4456:     25.1580:     22.0277:      3.1303:      0.0001:    YES   
*:          21668:CCCC[CH](CC)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                               :      3.5055:      6.7880:      7.7220:     -0.9340:      0.0000:    YES   
*:          21671:CCN(CC)CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                   :      5.3460:      9.0600:      9.7567:     -0.6967:      0.0001:    YES   
*:          21678:COC(=O)C1=CC(=CC(=C1)OC(C)=O)CN2CCCCC2                                                                                                                                                                                              :      6.5942:      9.6270:     11.1366:     -1.5096:      0.0000:    YES   
*:          21683:CCOC(=O)C(CC1=CC(=CC=C1)NC(C)=O)C(=O)OCC                                                                                                                                                                                            :      7.8404:     13.0440:     12.5143:      0.5297:      0.0000:    YES   
*:          21693:C[CH]1CCCCN1CCCOC2=C(C=CC(=C2)[N+]([O-])=O)C#N                                                                                                                                                                                      :      5.8719:     10.8390:     10.3381:      0.5009:      0.0001:    YES   
*:          21717:CCCC(=O)N[CH](C)C(=O)NC1=C(C=CC=C1)C(=O)OCC                                                                                                                                                                                         :      9.2067:     11.8860:     14.0248:     -2.1388:      0.0000:    YES   
*:          21730:C[CH]1CCC(C)(C)C2=C1C=C(C(C)=O)C(=C2)C                                                                                                                                                                                              :      0.9683:      4.6200:      4.9170:     -0.2970:      0.0000:    YES   
*:          21731:CC1=CC2=C(C=C1C=O)C(C)(C)CCC2(C)C                                                                                                                                                                                                   :      1.2562:      4.3610:      5.2353:     -0.8743:      0.0000:    YES   
*:          21740:O=C(CCC1CCCCC1)OCC2=CC=CC=C2                                                                                                                                                                                                        :      1.4591:      4.3430:      5.4595:     -1.1165:      0.0000:    YES   
*:          21754:CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC                                                                                                                                                                                                   :      4.0877:      5.9140:      8.3656:     -2.4516:      0.0000:    YES   
*:          21782:CCC(=O)C1(CCN(C)CC1)C2=CC=CC(=C2)OC                                                                                                                                                                                                 :      5.3155:      9.7930:      9.7230:      0.0700:      0.0000:    YES   
*:          21783:CCCCNC[CH]1COC2=C(C=CC(=C2C)C)C1=O                                                                                                                                                                                                  :      3.9940:      9.6600:      8.2620:      1.3980:      0.0000:    YES   
*:          21816:CC[CH](C)NCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                :      8.0011:     13.6540:     12.6919:      0.9621:      0.0001:    YES   
*:          21866:CCCC1=C(OCC=C)C(=CC(=C1)C)CCC                                                                                                                                                                                                       :      1.2193:      2.7570:      5.1945:     -2.4375:      0.0000:    YES   
*:          21867:CC(C)(C)C1=CC(=C(O)C=C1)C2CCCCC2                                                                                                                                                                                                    :      2.4344:      5.5380:      6.5378:     -0.9998:      0.0000:    YES   
*:          21870:COC1=C2C(=CC(=C1)C)C(C)(C)CCC2(C)C                                                                                                                                                                                                  :      0.9157:      2.9870:      4.8589:     -1.8719:      0.0000:    YES   
*:          21872:CCC1=CC2=C(C=C1O)C(C)(C)CCC2(C)C                                                                                                                                                                                                    :      1.7429:      5.6180:      5.7734:     -0.1554:      0.0000:    YES   
*:          21922:CCCCOCCOCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                        :      1.9003:      8.0970:      5.9473:      2.1497:      0.0000:    YES   
*:          21929:CCS[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                                       :      9.0604:     16.1700:     13.8630:      2.3070:      0.0001:    YES   
*:          21935:CCCCN(CCCC)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                      :      2.5598:      7.1900:      6.6765:      0.5135:      0.0000:    YES   
*:          21936:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                      :      3.1573:      7.1900:      7.3369:     -0.1469:      0.0000:    YES   
*:          21944:CC(C)CN(CC(C)C)C(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                  :      3.0403:      7.1900:      7.2077:     -0.0177:      0.0000:    YES   
*:          21953:CCN(CC)CCOC(=O)C1=C(C)C=C(C)C=C1C                                                                                                                                                                                                   :      3.4967:      7.2670:      7.7123:     -0.4453:      0.0000:    YES   
*:          21997:CCCNCC(=O)NC1=C(NC(=O)CNCCC)C=CC=C1                                                                                                                                                                                                 :     12.2554:     15.1510:     17.3952:     -2.2442:      0.0001:    YES   
*:          22029:CCN(CC)CCOC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                     :      2.3669:      6.1000:      6.4632:     -0.3632:      0.0000:    YES   
*:          22055:OCCN(CCO)CC1=C(O)C=C(CN(CCO)CCO)C(=C1)O                                                                                                                                                                                             :     14.0030:     25.0130:     19.3273:      5.6857:      0.0000:    YES   
*:          22064:CC[CH](C)OC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                                    :      0.5358:      2.5690:      4.4389:     -1.8699:      0.0000:    YES   
*:          22115:CCCCCCCCC[C]1(OC1(C)C)C(=O)OCC                                                                                                                                                                                                      :      2.3967:      4.2170:      6.4961:     -2.2791:      0.0000:    YES   
*:          22119:CCCCCC(=O)OCCCCOC(=O)CCCCC                                                                                                                                                                                                          :      2.4514:      5.0260:      6.5566:     -1.5306:      0.0000:    YES   
*:          22145:C[CH](CN1CCCCC1)SS[CH](C)CN2CCCCC2                                                                                                                                                                                                  :      2.4859:      9.0060:      6.5947:      2.4113:      0.0001:    YES   
*:          22146:CCCCCCC=NNC(=N)C(=N)NN=CCCCCCC                                                                                                                                                                                                      :      6.0481:      9.6990:     10.5328:     -0.8338:      0.0001:    YES   
*:          22161:CCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                                                            :     -0.6882:      3.0520:      3.0857:     -0.0337:      0.0000:    YES   
*:          22165:CCCCCCCCCCCC(=O)OC(C)(C)C                                                                                                                                                                                                           :      0.6531:      2.1570:      4.5686:     -2.4116:      0.0000:    YES   
*:          22202:CCCCOC(OCCCC)[CH](CC)CCCC                                                                                                                                                                                                           :     -0.1585:      2.6970:      3.6713:     -0.9743:      0.0000:    YES   
*:          22220:C[N+]1(CCCC1)CCC[CH](O)CC[N+]2(C)CCCC2                                                                                                                                                                                              :     13.9919:     22.0670:     19.3150:      2.7520:      0.0000:    YES   
*:          22228:N#CC1=C2C=CC=CC2=C(C#N)C3=C1C=CC=C3                                                                                                                                                                                                 :      6.4809:      8.3200:     11.0114:     -2.6914:      0.0001:    YES   
*:          22254:OC1=NN=C(C2=CC=CC=C2)C(=C1C#N)C3=CC=CC=C3                                                                                                                                                                                           :      6.8697:     13.6540:     11.4411:      2.2129:      0.0001:    YES   
*:          22256:O=C(N1[CH](C=CC2=C1C=CC=C2)C#N)C3=CC=CC=C3                                                                                                                                                                                          :      6.0237:     11.5580:     10.5059:      1.0521:      0.0001:    YES   
*:          22259:[O-][N+](=O)C1=CC=CC(=C1)C=CC2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                                   :      5.3671:     10.2050:      9.7800:      0.4250:      0.0001:    YES   
*:          22263:[O-][N+](=O)C1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                :      7.6309:     12.3270:     12.2828:      0.0442:      0.0001:    YES   
*:          22294:O=C1C[CH]2C(=O)C3=C(C=CC=C3)[C]2(O1)C4=CC=CC=C4                                                                                                                                                                                     :      5.1621:      9.3940:      9.5534:     -0.1594:      0.0001:    YES   
*:          22309:OC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                             :      6.5996:     10.8070:     11.1426:     -0.3356:      0.0001:    YES   
*:          22362:O=C(NC1=CC=CC=C1)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                             :      7.5264:     10.9670:     12.1672:     -1.2002:      0.0001:    YES   
*:          22368:O[CH](CC1=NC2=C(C=CC=C2)C=C1)C3=CC(=CC=C3)[N+]([O-])=O                                                                                                                                                                              :      6.1997:     13.9320:     10.7005:      3.2315:      0.0001:    YES   
*:          22370:[O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                                               :     11.6295:     17.1120:     16.7033:      0.4087:      0.0001:    YES   
*:          22379:CC1=C(C=CC=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O                                                                                                                                                                                   :     11.1209:     16.1140:     16.1410:     -0.0270:      0.0001:    YES   
*:          22381:CC1=C(C=CC=C1)N=NC2=C(O)C3=CC=CC(=C3C=C2)S(O)(=O)=O                                                                                                                                                                                 :     11.6573:     16.1140:     16.7340:     -0.6200:      0.0001:    YES   
*:          22394:O=C1N(CCCN2C(=O)C3=C(C=CC=C3)S2(=O)=O)S(=O)(=O)C4=C1C=CC=C4                                                                                                                                                                         :     12.5418:     12.5580:     17.7119:     -5.1539:      0.0002:    YES   
*:          22433:COC1=CC2=CC3=C(C=CC=C3)C(=C2C=C1)OC(C)=O                                                                                                                                                                                            :      4.9701:      7.4380:      9.3412:     -1.9032:      0.0001:    YES   
*:          22434:O=C(COC(=O)C1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                               :      2.9843:      8.4090:      7.1457:      1.2633:      0.0000:    YES   
*:          22437:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                       :      6.2692:      7.4930:     10.7773:     -3.2843:      0.0001:    YES   
*:          22449:C1=CC=C(C=C1)C=C[N+]2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                            :      8.7974:     12.4100:     13.5723:     -1.1623:      0.0001:    YES   
*:          22456:CC1=C2C=C(CC3=CC=CC=C3)C=CC2=NC(=C1)O                                                                                                                                                                                               :      5.5513:     11.1520:      9.9836:      1.1684:      0.0001:    YES   
*:          22461:O=C(C[N+]1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                           :      8.9509:     14.7080:     13.7421:      0.9659:      0.0001:    YES   
*:          22462:O=C(C[N+]1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                             :      8.9775:     14.7080:     13.7715:      0.9365:      0.0001:    YES   
*:          22470:CC1=C(CC(O)=O)C2=C(N1)C=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                          :      7.3007:     12.2100:     11.9176:      0.2924:      0.0001:    YES   
*:          22480:CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                         :      7.2779:      7.6000:     11.8924:     -4.2924:      0.0001:    YES   
*:          22496:COC1=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=CC=C1                                                                                                                                                                                  :     12.8985:     18.5300:     18.1062:      0.4238:      0.0001:    YES   
*:          22505:CN(C1=CC=C(C=C1)C(N)=O)C2=C(O)C3=C(C=CC=C3)N=C2O                                                                                                                                                                                    :     12.7765:     22.9140:     17.9714:      4.9426:      0.0001:    YES   
*:          22506:COC1=CC(=C(OC)C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                                       :     11.3284:     19.1480:     16.3705:      2.7775:      0.0001:    YES   
*:          22508:CC(C)N(SC1=NC2=CC=CC=C2S1)SC3=NC4=CC=CC=C4S3                                                                                                                                                                                        :      9.8994:     13.5160:     14.7907:     -1.2747:      0.0003:    YES   
*:          22520:NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                                :      6.7242:     13.3210:     11.2803:      2.0407:      0.0001:    YES   
*:          22525:CC(=O)NC1=CC2=C(C=C1)C3=C(NC(C)=O)C=CC=C3C2                                                                                                                                                                                         :      9.0307:     12.4580:     13.8303:     -1.3723:      0.0001:    YES   
*:          22531:[O-][N+](=O)C1=CC=C2C(=C1)[CH](N3CCOCC3)C4=C2C=CC=C4                                                                                                                                                                                :      7.1808:     11.6500:     11.7851:     -0.1351:      0.0001:    YES   
*:          22539:C[CH]([CH](CC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                 :      4.7310:     11.3790:      9.0768:      2.3022:      0.0001:    YES   
*:          22578:COC1=C(OC2=CC=C(C=C2)C(C)=O)C=C(C=C1)C(C)=O                                                                                                                                                                                         :      4.5847:     10.6360:      8.9151:      1.7209:      0.0000:    YES   
*:          22587:CCOC(=O)[CH](C(=O)C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                  :      6.2755:     12.2800:     10.7843:      1.4957:      0.0001:    YES   
*:          22592:COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(OCO3)C=C2                                                                                                                                                                                        :      7.6918:     12.3310:     12.3500:     -0.0190:      0.0001:    YES   
*:          22626:OC(=O)C1=C(C=CC=C1)C(=O)NCCCC2=CC=CC=C2                                                                                                                                                                                             :      6.2561:     13.8570:     10.7628:      3.0942:      0.0000:    YES   
*:          22636:O=C(C1=CC=CC=C1)C(CCC#N)(CCC#N)CCC#N                                                                                                                                                                                                :      6.5730:     14.4170:     11.1131:      3.3039:      0.0002:    YES   
*:          22675:CC1=CC(C)(C)NC(=S)N1C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                           :      4.5199:      6.0160:      8.8434:     -2.8274:      0.0001:    YES   
*:          22685:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=CN=C(SCC4=CC=CC=C4)N=C23                                                                                                                                                                         :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    YES   
*:          22699:CCC(C(C)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      1.7961:      6.2450:      5.8322:      0.4128:      0.0000:    YES   
*:          22700:CC[CH](C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                              :      1.4852:      5.7540:      5.4884:      0.2656:      0.0000:    YES   
*:          22706:CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                              :      3.1953:      4.4800:      7.3790:     -2.8990:      0.0000:    YES   
*:          22714:CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                            :      3.8199:      7.7260:      8.0695:     -0.3435:      0.0000:    YES   
*:          22735:CCOC(=O)[CH](O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      7.4432:      7.9390:     12.0752:     -4.1362:      0.0001:    YES   
*:          22746:COC1=CC(=C(C(=O)C2=C(O)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                                      :      9.9387:     11.5060:     14.8341:     -3.3281:      0.0001:    YES   
*:          22750:C=CCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.1066:      6.7240:      7.2809:     -0.5569:      0.0000:    YES   
*:          22760:CN(C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                :      4.1708:      9.3050:      8.4575:      0.8475:      0.0000:    YES   
*:          22762:ON=C(CCC1=CC=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                                    :      2.4607:      7.0480:      6.5668:      0.4812:      0.0001:    YES   
*:          22764:OC1=CC=C(CC[CH]2CCNC3=C2C=CC=C3)C=C1                                                                                                                                                                                                :      5.1559:     10.3980:      9.5465:      0.8515:      0.0001:    YES   
*:          22795:CCOC(=O)[CH](CCC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      3.4877:      8.4560:      7.7022:      0.7538:      0.0001:    YES   
*:          22808:COC1=C(OC)C(=C(C=C1)C2=CC=C(NC(C)=O)C=C2)OC                                                                                                                                                                                         :      8.2647:     13.0080:     12.9834:      0.0246:      0.0001:    YES   
*:          22809:COC1=CC(=CC=C1OC(C)=O)C(=O)[CH](C)[N+]2=CC=CC=C2                                                                                                                                                                                    :     10.6163:     16.7240:     15.5832:      1.1408:      0.0001:    YES   
*:          22851:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)N3CCCCC3                                                                                                                                                                                               :      6.5717:     10.0150:     11.1117:     -1.0967:      0.0001:    YES   
*:          22858:CCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                        :      9.8473:     13.3200:     14.7330:     -1.4130:      0.0001:    YES   
*:          22905:COC(=O)CCC1=C(CC(=O)OC)C2=C(CC1)C=CC=C2                                                                                                                                                                                             :      4.4843:      7.4100:      8.8040:     -1.3940:      0.0000:    YES   
*:          22914:CCOC(=O)C(CC=C)(OC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                          :      7.0772:      8.3690:     11.6705:     -3.3015:      0.0000:    YES   
*:          22926:COC1=CC(=CC=C1)[CH](C)CNCC2=CC=CC=C2                                                                                                                                                                                                :      3.9846:      7.9470:      8.2516:     -0.3046:      0.0001:    YES   
*:          22929:CCN(C[CH](O)C1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                :      5.3092:     10.8150:      9.7160:      1.0990:      0.0000:    YES   
*:          23020:CC(=O)OC1[CH](OC(C)=O)[CH](OC(C)=O)C2(CO2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                                 :     11.8933:     16.7770:     16.9949:     -0.2179:      0.0001:    YES   
*:          23024:COC1=CC=C(C=CC(=O)OCC2CCCCC2)C=C1                                                                                                                                                                                                   :      3.2546:      6.2280:      7.4446:     -1.2166:      0.0000:    YES   
*:          23048:CCCCCCOCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                  :      4.1465:      8.7190:      8.4306:      0.2884:      0.0000:    YES   
*:          23056:CCOC(=O)C(CC1=CC=C(C)C=C1)(NC(C)=O)C(=O)OCC                                                                                                                                                                                         :      7.7215:     12.2370:     12.3829:     -0.1459:      0.0000:    YES   
*:          23061:CCOC(=O)C(CC)(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                  :      5.7015:      9.1380:     10.1497:     -1.0117:      0.0001:    YES   
*:          23063:COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1                                                                                                                                                                                               :      6.1323:     12.4530:     10.6260:      1.8270:      0.0001:    YES   
*:          23078:CCN(CC)CCCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                :      6.0451:     10.2150:     10.5296:     -0.3146:      0.0001:    YES   
*:          23079:CC(C)N(CCCN1C(=O)C2=C(C=CC=C2)C1=O)C(C)C                                                                                                                                                                                            :      6.3649:     10.2150:     10.8832:     -0.6682:      0.0001:    YES   
*:          23087:C[CH]1CCCCCN1CCCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                     :      4.2989:      9.6620:      8.5991:      1.0629:      0.0001:    YES   
*:          23102:CC(C)(C)C1CCC(CC1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                                 :      2.1998:      3.7080:      6.2784:     -2.5704:      0.0000:    YES   
*:          23104:CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2                                                                                                                                                                                       :      3.3343:      4.5900:      7.5327:     -2.9427:      0.0001:    YES   
*:          23115:CCCCNC(=O)C1=CC=CC(=C1O)C2CCCCC2                                                                                                                                                                                                    :      5.5440:      8.5240:      9.9756:     -1.4516:      0.0000:    YES   
*:          23118:CCCC[CH](CC)CN1C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                  :      3.1028:      6.5450:      7.2767:     -0.7317:      0.0001:    YES   
*:          23154:NC1=C2N=CN([CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)C2=NC=N1                                                                                                                                            :     25.7679:     30.6060:     32.3337:     -1.7277:      0.0003:    YES   
*:          23157:CCN(CC)CCCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                                        :     13.9063:     17.9070:     19.2204:     -1.3134:      0.0001:    YES   
*:          23164:CC1=C[N+](=CC=C1)CCCCC[N+]2=CC(=CC=C2)C                                                                                                                                                                                             :     13.9753:     11.9360:     19.2966:     -7.3606:      0.0000:    YES   
*:          23200:CCC[CH]1O[C](C)(CC2=CC=CC=C2)OC[CH]1CC                                                                                                                                                                                              :      2.4786:      4.7590:      6.5866:     -1.8276:      0.0001:    YES   
*:          23243:CCN(CC)CCOC1=CC=C(C[CH](C)C(C)=O)C=C1                                                                                                                                                                                               :      2.8075:      9.3150:      6.9502:      2.3648:      0.0000:    YES   
*:          23262:CCN(CC)C1=CC=CC(=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                                 :      7.4311:      9.1660:     12.0618:     -2.8958:      0.0000:    YES   
*:          23275:CC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                             :      1.8222:      5.1380:      5.8610:     -0.7230:      0.0000:    YES   
*:          23291:CCCCCC[CH](C)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                 :      4.0327:      8.6090:      8.3048:      0.3042:      0.0000:    YES   
*:          23307:CCCCN(CCCC)C1=C(COCC)C=CC(=C1)N                                                                                                                                                                                                     :      3.7945:      8.5470:      8.0414:      0.5056:      0.0000:    YES   
*:          23308:COC1=CC2=C(C=C1OC)C=[N+](CCC[N+](C)(C)C)CC2                                                                                                                                                                                         :     14.2147:     19.5190:     19.5613:     -0.0423:      0.0001:    YES   
*:          23325:O=C(CCCCCC1CCCCC1)OC[CH]2CCCO2                                                                                                                                                                                                      :      1.2471:      5.6990:      5.2252:      0.4738:      0.0000:    YES   
*:          23338:CCC[CH](C1CCCC1)C(=O)O[CH](C)CN2CCCC2                                                                                                                                                                                               :      4.0153:      6.2960:      8.2855:     -1.9895:      0.0000:    YES   
*:          23348:CC[CH](C)[CH](CC)C(=O)NC(=O)NC(=O)[CH](CC)[CH](C)CC                                                                                                                                                                                 :      6.2399:     10.9790:     10.7449:      0.2341:      0.0001:    YES   
*:          23350:CCCCCCCCCCCCCCSC1=NC=CN1                                                                                                                                                                                                            :      2.6472:      5.3620:      6.7731:     -1.4111:      0.0000:    YES   
*:          23351:CCN(CC)CCNC1=NC(=C2C=NNC2=N1)NCCN(CC)CC                                                                                                                                                                                             :     15.2823:     18.2510:     20.7416:     -2.4906:      0.0001:    YES   
*:          23361:CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                :      3.1395:      4.9030:      7.3174:     -2.4144:      0.0000:    YES   
*:          23413:CCCCCCCCCCCCCCCCNC(N)=O                                                                                                                                                                                                             :      3.1785:      7.2500:      7.3605:     -0.1105:      0.0000:    YES   
*:          23424:CCCCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                                           :      1.3193:      7.0930:      5.3050:      1.7880:      0.0000:    YES   
*:          23441:O=C1OC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                        :      5.6150:      8.0730:     10.0541:     -1.9811:      0.0002:    YES   
*:          23492:N#C[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                             :      3.6010:      7.7120:      7.8275:     -0.1155:      0.0001:    YES   
*:          23504:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CS4                                                                                                                                                                                             :      4.8279:      5.7800:      9.1839:     -3.4039:      0.0001:    YES   
*:          23513:C1=CC=C(C=C1)C2=CC=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                               :      2.3512:      4.4980:      6.4458:     -1.9478:      0.0001:    YES   
*:          23533:COC(=O)[CH](CC1=CC=C(C=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                       :      8.8051:     12.3460:     13.5809:     -1.2349:      0.0001:    YES   
*:          23542:CC1=C(N=C2C=CC=CC2=N1)C3=NC4=C(C=CC=C4)N=C3C                                                                                                                                                                                        :      6.9383:     11.8510:     11.5170:      0.3340:      0.0001:    YES   
*:          23571:COC1=CC=C2C(=O)C(OC2=C1OC)=CC3=CC4=C(OCO4)C=C3                                                                                                                                                                                      :      9.2109:     11.9830:     14.0295:     -2.0465:      0.0001:    YES   
*:          23591:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                           :      5.8336:      8.8760:     10.2958:     -1.4198:      0.0001:    YES   
*:          23606:OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=C(NC3=CC=CC=C3)C=C2                                                                                                                                                                                 :     10.5084:     14.8730:     15.4638:     -0.5908:      0.0001:    YES   
*:          23654:CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NNC4=CC=CC=C4                                                                                                                                                                                      :     11.9403:     18.1950:     17.0469:      1.1481:      0.0001:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23663:COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                :      3.5487:      6.7470:      7.7697:     -1.0227:      0.0001:    YES   
*:          23668:CC1=CC2=C(C(=C1)C)C(=O)C3=C(C(=CC(=C3)C)C)C2=O                                                                                                                                                                                      :      3.5398:      8.3270:      7.7599:      0.5671:      0.0001:    YES   
*:          23730:CCOC1=CC=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=C1                                                                                                                                                                                 :     12.7525:     18.4080:     17.9448:      0.4632:      0.0001:    YES   
*:          23734:CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                          :      6.6173:      7.6420:     11.1621:     -3.5201:      0.0001:    YES   
*:          23759:C[CH]1CN(CC2=CC=CC=C2)C(=O)N(C1=O)C3=CC=CC=C3                                                                                                                                                                                       :      8.4110:      9.8960:     13.1451:     -3.2491:      0.0001:    YES   
*:          23795:C[C](O)(C#C[C](C)(O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      5.4173:      9.7830:      9.8355:     -0.0525:      0.0001:    YES   
*:          23803:O[C]1(CC(=O)CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      3.0057:     10.9140:      7.1694:      3.7446:      0.0001:    YES   
*:          23818:O=CO[CH](CCCC1=CC=CC=C1)C2=CC3=C(OCO3)C=C2                                                                                                                                                                                          :      5.2290:      8.3720:      9.6273:     -1.2553:      0.0001:    YES   
*:          23826:COC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                      :      7.5350:     13.0240:     12.1767:      0.8473:      0.0001:    YES   
*:          23851:S=C(CC1=CC=C(C=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                                                                                              :      2.9155:      8.8790:      7.0696:      1.8094:      0.0001:    YES   
*:          23858:CCCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                              :      6.3585:     10.4290:     10.8760:     -0.4470:      0.0001:    YES   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      3.8349:     10.2700:      8.0861:      2.1839:      0.0001:    YES   
*:          23867:CC(C)COC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                           :      6.8903:      9.8790:     11.4640:     -1.5850:      0.0001:    YES   
*:          23888:COC1=CC=C(NC2=NC(=NC(=C2)NC3=CC=C(OC)C=C3)N)C=C1                                                                                                                                                                                    :     13.8759:     15.3120:     19.1868:     -3.8748:      0.0001:    YES   
*:          23947:CC(=O)OCCC1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                                                                 :      2.9935:      5.6540:      7.1559:     -1.5019:      0.0000:    YES   
*:          23949:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CCC2=O                                                                                                                                                                                       :      4.7618:      9.4050:      9.1108:      0.2942:      0.0002:    YES   
*:          23969:COC(=O)CCC1=CC(=C(OC)C=C1)OCC2=CC=CC=C2                                                                                                                                                                                             :      5.2855:      8.2750:      9.6898:     -1.4148:      0.0000:    YES   
*:          23972:COC1=CC=CC(=C1OC)CC(=O)C2=C(OC)C(=CC=C2)OC                                                                                                                                                                                          :      6.3584:     11.0130:     10.8759:      0.1371:      0.0000:    YES   
*:          23976:COC1=CC(=C(C(=O)C2=C(OC)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                                     :      8.8177:     11.8510:     13.5947:     -1.7437:      0.0001:    YES   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                                                                                                                :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23988:COC1=C(CC[CH]2CCNC3=C2C=CC=C3)C=CC=C1                                                                                                                                                                                               :      4.8371:      7.6440:      9.1941:     -1.5501:      0.0001:    YES   
*:          24008:CN(C)C[C](C)(OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                          :      5.4456:      9.5800:      9.8668:     -0.2868:      0.0001:    YES   
*:          24016:O=C(C[N+]1(CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      8.8086:     17.9170:     13.5847:      4.3323:      0.0001:    YES   
*:          24018:O[CH]([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      5.0019:     13.1010:      9.3763:      3.7247:      0.0001:    YES   
*:          24037:COC1=C2O[CH]3C(=O)CC[C]4(O)[CH]5CC(=C2[C]34CCN5C)C=C1                                                                                                                                                                               :      8.9404:     13.9750:     13.7304:      0.2446:      0.0004:    YES   
*:          24038:C[C]12CC[CH]3[CH](CCC4=C3C=C(C(=C4)O)[N+]([O-])=O)[CH]1CCC2=O                                                                                                                                                                       :      6.0218:      8.3240:     10.5038:     -2.1798:      0.0002:    YES   
*:          24040:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=C2C=CC(=C3)O)OC                                                                                                                                                                                    :     10.3149:     15.1850:     15.2499:     -0.0649:      0.0001:    YES   
*:          24054:O=C(NCN1CCOCC1)NC2=CC(=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      9.3478:     13.4380:     14.1809:     -0.7429:      0.0001:    YES   
*:          24068:CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      5.6902:     10.1610:     10.1372:      0.0238:      0.0001:    YES   
*:          24073:CCN(CC)C1=CC(=C(C=C1)N=C2C=CC(=O)C(=C2)C)C                                                                                                                                                                                          :      5.3834:      8.0450:      9.7980:     -1.7530:      0.0001:    YES   
*:          24165:C[N+](C)(CC=CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                               :      7.1850:     14.9030:     11.7897:      3.1133:      0.0000:    YES   
*:          24177:CCN(CC)CCOC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.3514:      7.5470:      7.5515:     -0.0045:      0.0000:    YES   
*:          24182:C[CH](O)CN[CH](CC1=CC=CC=C1)C2=CC=C(C)C=C2                                                                                                                                                                                          :      4.9665:     10.9910:      9.3372:      1.6538:      0.0001:    YES   
*:          24191:C[CH](N(C)CC1=CC=CC=C1)[C](C)(O)C2=CC=CC=C2                                                                                                                                                                                         :      4.7674:     10.6900:      9.1170:      1.5730:      0.0001:    YES   
*:          24194:CN(C)C[C](C)(OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                                        :      6.6983:     11.9630:     11.2517:      0.7113:      0.0001:    YES   
*:          24206:CCN(CCO)[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      6.8773:     12.1280:     11.4496:      0.6784:      0.0001:    YES   
*:          24278:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CCC2=O                                                                                                                                                                                   :      2.3213:      7.5580:      6.4128:      1.1452:      0.0002:    YES   
*:          24284:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)O)[CH]1C[CH](O)C2                                                                                                                                                                                 :      5.7369:     10.4390:     10.1888:      0.2502:      0.0002:    YES   
*:          24286:COC1=C(COC(=O)[CH]2[CH](C=C(C)C)C2(C)C)C=CC=C1                                                                                                                                                                                      :      1.3944:      5.4320:      5.3880:      0.0440:      0.0000:    YES   
*:          24324:COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3                                                                                                                                                                                              :      7.0094:     13.7640:     11.5956:      2.1684:      0.0001:    YES   
*:          24325:COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3                                                                                                                                                                                                 :      7.9863:     13.7640:     12.6756:      1.0884:      0.0001:    YES   
*:          24331:COC1=CC(=C2N=CC=CC2=C1OC)NCC[CH]3CCCCN3                                                                                                                                                                                             :      7.6509:     15.1150:     12.3048:      2.8102:      0.0001:    YES   
*:          24340:O=C(N(C1CCCCC1)C2CCCCC2)C3=CC=CN=C3                                                                                                                                                                                                 :      4.2020:     10.3350:      8.4919:      1.8431:      0.0001:    YES   
*:          24343:CCN(CC)C(=O)C1CCN(CC1)CC(=O)C2=CC=CC=C2                                                                                                                                                                                             :      6.7327:     12.8890:     11.2897:      1.5993:      0.0001:    YES   
*:          24344:O=S(=O)(N1CCC[CH]2CCCC[CH]12)C3=CC4=C(NCCC4)C=C3                                                                                                                                                                                    :      5.5758:      8.8420:     10.0107:     -1.1687:      0.0002:    YES   
*:          24355:O=C(C[N+]12CN3CN(CN(C3)C1)C2)C4=CC5=C(CCCC5)C=C4                                                                                                                                                                                    :     16.1336:     11.5290:     21.6827:    -10.1537:      0.0002:    YES   
*:          24382:C[C]12CC[CH]3[CH](C[CH](O)C4=CC(=O)CC[CH]34)[CH]1CC[CH]2O                                                                                                                                                                           :      5.1768:     10.0120:      9.5696:      0.4424:      0.0002:    YES   
*:          24407:OCCN(CCO)[CH](CC1=CC=CC=C1)[CH]2CCC=CC2                                                                                                                                                                                             :      4.3668:     10.7080:      8.6741:      2.0339:      0.0001:    YES   
*:          24439:CCN(CC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                          :     10.1846:     17.6270:     15.1059:      2.5211:      0.0001:    YES   
*:          24443:CN(C)CC[C](C1CCCCC1)(C(N)=O)C2=CC=CC=C2                                                                                                                                                                                             :      4.9589:     11.7210:      9.3288:      2.3922:      0.0001:    YES   
*:          24445:OC1=C(CN2CCCCC2)C=C(O)C(=C1)CN3CCCCC3                                                                                                                                                                                               :      8.3093:     16.7300:     13.0327:      3.6973:      0.0001:    YES   
*:          24458:CCCCN(CCCC)CCCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                                                                          :      7.4363:     10.8890:     12.0676:     -1.1786:      0.0001:    YES   
*:          24487:CCCCCCCCCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                     :      1.9344:      4.5800:      5.9851:     -1.4051:      0.0000:    YES   
*:          24510:CCCCN(CCCC)C(=O)C[C](C)(O)C1=CC=CC=C1                                                                                                                                                                                               :      4.6636:     11.8120:      9.0022:      2.8098:      0.0000:    YES   
*:          24551:CCCCCCCCCCCCC=C[CH]1CC(=O)OC1=O                                                                                                                                                                                                     :      1.5437:      3.1370:      5.5531:     -2.4161:      0.0000:    YES   
*:          24563:CCN(CC)CCOC1=C(C=CC=C1C(C)C)C(C)C                                                                                                                                                                                                   :      1.8825:      5.8540:      5.9276:     -0.0736:      0.0000:    YES   
*:          24566:CCCC[CH]([CH]1CCC=C1)C(=O)OCCN2CCC[CH]2C                                                                                                                                                                                            :      3.7454:      6.2280:      7.9872:     -1.7592:      0.0001:    YES   
*:          24573:CCN(CC)CC(CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                             :      8.4455:     13.7830:     13.1832:      0.5998:      0.0000:    YES   
*:          24627:C[CH]1C[CH](CC(C)(C)C1)N(N=O)[CH]2C[CH](C)CC(C)(C)C2                                                                                                                                                                                :      1.9449:      4.4290:      5.9967:     -1.5677:      0.0001:    YES   
*:          24687:CCCCCC[CH](O)CCCCCCCCCCC(O)=O                                                                                                                                                                                                       :      2.8217:      8.7300:      6.9659:      1.7641:      0.0000:    YES   
*:          24724:CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1                                                                                                                                                                                                :     11.8970:     13.2010:     16.9990:     -3.7980:      0.0001:    YES   
*:          24729:[O-][N+](=O)C1=CC=C2C3=CC=CC=C3C(=NC4=CC=CC=C4)C2=C1                                                                                                                                                                                :      6.3678:      7.9630:     10.8863:     -2.9233:      0.0001:    YES   
*:          24735:OC1=C(O)C=C2C(=C1)OC3=CC(=O)C(=CC3=C2C4=CC=CC=C4)O                                                                                                                                                                                  :     11.2753:     16.4380:     16.3117:      0.1263:      0.0001:    YES   
*:          24739:OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC4=C1C=CC=C4                                                                                                                                                                                 :     11.5626:     12.8660:     16.6293:     -3.7633:      0.0001:    YES   
*:          24742:OC1=CC=C(C=C1)N=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                         :      4.4781:      9.5410:      8.7972:      0.7438:      0.0001:    YES   
*:          24743:O=C(N1C2=CC=CC=C2C3=CC=CC=C13)C4=CC=CC=C4                                                                                                                                                                                           :      4.0516:      8.6600:      8.3256:      0.3344:      0.0001:    YES   
*:          24754:[O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                      :      6.8727:     11.6230:     11.4445:      0.1785:      0.0001:    YES   
*:          24763:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                                                                                  :     10.9395:     14.9360:     15.9405:     -1.0045:      0.0001:    YES   
*:          24778:O=C(C=CC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3                                                                                                                                                                                              :      2.7530:      7.6460:      6.8901:      0.7559:      0.0001:    YES   
*:          24799:NC1(C2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                           :      4.9869:      8.8570:      9.3597:     -0.5027:      0.0001:    YES   
*:          24812:CC1=CC(=C(C(C2=CC=C(C=C2)[N+]([O-])=O)C3=C(O)C=C(C)OC3=O)C(=O)O1)O                                                                                                                                                                  :     13.2614:     12.6820:     18.5074:     -5.8254:      0.0001:    YES   
*:          24815:[N-]=[N+]=N[CH](C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                :      3.3484:      7.0520:      7.5483:     -0.4963:      0.0001:    YES   
*:          24817:NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                :     27.4090:     33.4510:     34.1481:     -0.6971:      0.0003:    YES   
*:          24832:OC(=O)[CH](CC1=CC=CC=C1)NC(=O)C2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                                 :      8.7601:     17.0050:     13.5311:      3.4739:      0.0001:    YES   
*:          24842:NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                                         :     14.7407:     21.2600:     20.1428:      1.1172:      0.0001:    YES   
*:          24846:CC1=C(C=CC=C1)C2=NC3=C(N)N=C(N=C3N=C2N)C4=CC=CC=C4                                                                                                                                                                                  :     10.5800:     18.9030:     15.5431:      3.3599:      0.0001:    YES   
*:          24856:COC1=C(OCOC2=C(OC)C=C(C=C2)C(=O)C(O)=O)C=CC(=C1)C(=O)C(O)=O                                                                                                                                                                         :     14.0851:     22.5090:     19.4181:      3.0909:      0.0001:    YES   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                                                                               :      5.3198:      8.0400:      9.7277:     -1.6877:      0.0001:    YES   
*:          24905:COC1=CC=C(C=C1OC)C(=O)NC2=C3C=CC=CC3=CC=C2O                                                                                                                                                                                         :      8.3222:     16.3630:     13.0470:      3.3160:      0.0001:    YES   
*:          24944:C[CH]1C(=O)C(=C(C2=CC=CC=C2)[C]1(O)C3=CC=CC=C3)C                                                                                                                                                                                    :      5.1057:     11.3050:      9.4910:      1.8140:      0.0001:    YES   
*:          24964:COC1=C(O)C=CC(=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C                                                                                                                                                                                        :     12.1544:     17.6820:     17.2835:      0.3985:      0.0001:    YES   
*:          24976:COC1=CC(=CC(=C1OC)OC)C2=NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                                        :      7.8622:     11.4320:     12.5384:     -1.1064:      0.0001:    YES   
*:          24986:CN1CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                         :      7.3102:     13.4490:     11.9282:      1.5208:      0.0001:    YES   
*:          24995:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3C                                                                                                                                                                                           :      9.3565:      8.7500:     14.1904:     -5.4404:      0.0002:    YES   
*:          24997:CC1=C(NC(=O)NCC2=CC=CO2)C=CC(=C1)NC(=O)NCC3=CC=CO3                                                                                                                                                                                  :     15.7000:     21.7850:     21.2034:      0.5816:      0.0001:    YES   
*:          24998:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC=CC4=CC=CC=C4)N=CN=C23                                                                                                                                                                      :     13.9704:     19.6780:     19.2912:      0.3868:      0.0002:    YES   
*:          25021:OC[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                           :      8.7382:     15.2470:     13.5068:      1.7402:      0.0001:    YES   
*:          25026:COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C(=C2O)OC)C=C1                                                                                                                                                                                     :      8.7049:     12.4290:     13.4701:     -1.0411:      0.0001:    YES   
*:          25035:CC(C)C1=CC(=C(C)C=C1O)N=CC=CC2=CC=CC=C2                                                                                                                                                                                             :      3.0867:      7.7960:      7.2590:      0.5370:      0.0000:    YES   
*:          25055:COC1=CC=C2[CH]3CC4=C5C(=C(OC)C=C4)O[CH]1[C]25CCN3C                                                                                                                                                                                  :      6.8927:      9.7880:     11.4667:     -1.6787:      1.0003:          No
*:          25065:COC1=CC(=CC(=C1OC)OC)[CH]2NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                                      :      8.1890:     13.8960:     12.8997:      0.9963:      0.0001:    YES   
*:          25144:CN(C)C[CH](C1=CC(=C(C)C=C1)C)C(=O)C2=CC=CC=C2                                                                                                                                                                                       :      3.7108:      9.1970:      7.9489:      1.2481:      0.0001:    YES   
*:          25181:COC1=CC2=C(NCCNC[CH](C)O)C3=C(C=CC=C3)N=C2C=C1                                                                                                                                                                                      :     10.6733:     19.2250:     15.6462:      3.5788:      0.0001:    YES   
*:          25189:CN1CCC[CH](C1)NC(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      5.4059:     10.2560:      9.8229:      0.4331:      0.0001:    YES   
*:          25190:NCC(CN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                               :      5.0501:     10.4750:      9.4296:      1.0454:      0.0001:    YES   
*:          25247:CCCCCC[CH](C)CC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                         :      4.1121:      7.4340:      8.3926:     -0.9586:      0.0000:    YES   
*:          25248:CC12CC3OC34C(CCC5=CC(=O)CCC45C)C1CCC2=O                                                                                                                                                                                             :      3.8473:     10.3440:      8.0999:      2.2441:      0.0003:    YES   
*:          25261:CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      2.6150:      6.1310:      6.7375:     -0.6065:      0.0000:    YES   
*:          25298:CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C                                                                                                                                                      :     20.8571:     24.5990:     26.9047:     -2.3057:      0.0002:    YES   
*:          25301:CN(CC(O)CN(C)CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                              :      7.6443:     14.1190:     12.2975:      1.8215:      0.0001:    YES   
*:          25303:CCCCN(CCCC)C1=CC(=C2C=CC=CC2=N1)C(C)=O                                                                                                                                                                                              :      3.6806:      9.9630:      7.9155:      2.0475:      0.0001:    YES   
*:          25321:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)[CH](S)CC[CH]4[CH]3CC2                                                                                                                                                                                :      1.1939:      4.6970:      5.1664:     -0.4694:      0.0002:    YES   
*:          25345:CCOC(=O)C([CH](CC(=O)C(C)C)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                     :      4.7438:      9.9070:      9.0910:      0.8160:      0.0000:    YES   
*:          25380:CCCC[CH](CC)COC(=O)C1=CC(=C(C(=C1)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O                                                                                                                                                                :      3.4298:      7.9960:      7.6383:      0.3577:      0.0001:    YES   
*:          25451:CCCN(CCC)C[CH](O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                          :     10.0448:     17.5030:     14.9514:      2.5516:      0.0001:    YES   
*:          25458:CCN(CC)CCNC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                :      5.7937:     11.3790:     10.2517:      1.1273:      0.0001:    YES   
*:          25467:CCCCCOC(=O)C1=CC=C(NC(=O)CCN(CC)CC)C=C1                                                                                                                                                                                             :      6.5232:     12.8450:     11.0581:      1.7869:      0.0000:    YES   
*:          25482:C[C]12CC[CH]3[CH](CCC4=C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                                                                                                               :      3.4144:      6.1980:      7.6213:     -1.4233:      0.0002:    YES   
*:          25487:CCCCC1(CC)COC(OC1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                                :      1.5110:      4.5950:      5.5170:     -0.9220:      0.0000:    YES   
*:          25522:CC(C)C1=C(OC(=O)N2CCCCC2)C=C(C)C(=C1)[N+](C)(C)C                                                                                                                                                                                    :     10.8830:     17.7170:     15.8780:      1.8390:      0.0001:    YES   
*:          25587:CCOC(=O)C(CCC(C)(C)C)(CCC(C)(C)C)C(=O)OCC                                                                                                                                                                                           :      2.1807:      4.6580:      6.2574:     -1.5994:      0.0000:    YES   
*:          25588:C[CH]1CCC[CH](CC1)CCN(C)CCC2CCCCC2                                                                                                                                                                                                  :      0.4809:      3.1800:      4.3781:     -1.1981:      0.0000:    YES   
*:          25593:CCCCCCCCCCCCCCCCN=C(C)C(O)=O                                                                                                                                                                                                        :      1.7337:      4.1740:      5.7631:     -1.5891:      0.0000:    YES   
*:          25620:CCCCCCCCCCCCCCCCNC1=NOC[CH]1N                                                                                                                                                                                                       :      3.5889:      8.8700:      7.8142:      1.0558:      0.0001:    YES   
*:          25632:CCCCN(CCCC)CCCN(CCCC)CCCC                                                                                                                                                                                                           :      2.3081:      6.0200:      6.3981:     -0.3781:      0.0000:    YES   
*:          25641:[O-][N+]1=C(C(=O)C2=CSC3=C2C=CC=C3)C(=NO1)C(=O)C4=CSC5=C4C=CC=C5                                                                                                                                                                    :      9.8107:     18.1600:     14.6925:      3.4675:      0.0003:    YES   
*:          25650:[O-][N+](=O)C1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3=O                                                                                                                                                                           :      6.3980:     10.3120:     10.9196:     -0.6076:      0.0001:    YES   
*:          25659:O=C1C=CC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                      :      4.8554:     11.5820:      9.2143:      2.3677:      0.0002:    YES   
*:          25668:OC(=O)C1=CC=C(C=C1)N=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                    :      5.5958:     10.2540:     10.0328:      0.2212:      0.0001:    YES   
*:          25678:C1=CC2=CC=CC(=C2C=C1)C3=CC=CC4=C3C=CC=C4                                                                                                                                                                                            :      3.4029:      5.4050:      7.6085:     -2.2035:      0.0001:    YES   
*:          25703:COC1=CC=C(C=C1)N=C2C3=CC=CC=C3C4=CC=C(C=C24)[N+]([O-])=O                                                                                                                                                                            :      5.4436:      9.1890:      9.8646:     -0.6756:      0.0002:    YES   
*:          25740:OC1=C(SC2=CC3=C(C=CC=C3)C=C2)C4=C(C=CC=C4)C=C1                                                                                                                                                                                      :      4.1915:     10.5070:      8.4803:      2.0267:      0.0001:    YES   
*:          25759:OC(=O)C1(OC2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                     :      6.5524:     10.4190:     11.0903:     -0.6713:      0.0001:    YES   
*:          25762:OC1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(O)C=C4                                                                                                                                                                                  :      9.0235:     15.0470:     13.8223:      1.2247:      0.0001:    YES   
*:          25781:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)C4=CC=CC=C4                                                                                                                                                                                       :      7.0411:     11.5020:     11.6306:     -0.1286:      0.0001:    YES   
*:          25787:OC(=O)CN1C(=O)[CH]2[CH](C3C4=C(C=CC=C4)C2C5=C3C=CC=C5)C1=O                                                                                                                                                                          :      8.4475:     13.8960:     13.1855:      0.7105:      0.0002:    YES   
*:          25789:OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O                                                                                                                                                               :     19.1553:     28.6250:     25.0233:      3.6017:      0.0002:    YES   
*:          25833:COC1=CC=C2C=CC=CC2=C1C(=O)C=CC3=CC=CC=C3                                                                                                                                                                                            :      3.9814:      8.8730:      8.2481:      0.6249:      0.0001:    YES   
*:          25841:OC(=O)[C](O)(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                   :      6.5674:     10.3690:     11.1069:     -0.7379:      0.0001:    YES   
*:          25848:C1=CC=C(C=C1)[CH]2[CH](N2C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                    :      4.1495:      6.6090:      8.4339:     -1.8249:      0.0001:    YES   
*:          25851:CN1C2=C(C=CC=C2)C(O)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                                       :      7.1320:     10.5900:     11.7312:     -1.1412:      0.0001:    YES   
*:          25860:CC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                :      9.9677:      9.1790:     14.8661:     -5.6871:      0.0002:    YES   
*:          25863:COC(=O)CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                :      8.3486:     12.6820:     13.0761:     -0.3941:      0.0001:    YES   
*:          25870:C1CC2=C(C=CC=C2)C(=C1)C3=CCCC4=C3C=CC=C4                                                                                                                                                                                            :      2.3768:      4.0420:      6.4741:     -2.4321:      0.0001:    YES   
*:          25872:C(C1=CC=CC=C1)C2=CC=C(CC3=CC=CC=C3)C=C2                                                                                                                                                                                             :      1.8399:      4.3690:      5.8806:     -1.5116:      0.0001:    YES   
*:          25882:CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2N)C4=C(C3)C=CC=C4                                                                                                                                                                              :      9.8241:     11.5500:     14.7073:     -3.1573:      0.0001:    YES   
*:          25887:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=CC=C3)C                                                                                                                                                                                     :      6.8224:      7.3110:     11.3889:     -4.0779:      0.0001:    YES   
*:          25888:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=C(O)C=C3)C                                                                                                                                                                                  :      9.3043:     11.2930:     14.1327:     -2.8397:      0.0001:    YES   
*:          25909:COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      2.7351:      6.3430:      6.8702:     -0.5272:      0.0001:    YES   
*:          25921:COC1=CC=C(C=CC(=O)C=CC=CC2=CC=CC=C2)C=C1                                                                                                                                                                                            :      2.5642:      8.6860:      6.6813:      2.0047:      0.0000:    YES   
*:          25922:O[CH](C1=CC=CC=C1)C2=C(C=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                                                                                   :      6.0883:     10.2430:     10.5773:     -0.3343:      0.0001:    YES   
*:          25947:CC1=CC=C(C=C1)C(O)(C2=CC=C(C)C=C2)C3=CC=CC=N3                                                                                                                                                                                       :      4.9103:     11.6460:      9.2750:      2.3710:      0.0001:    YES   
*:          25992:CN1C(=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N(C)C1=O)N                                                                                                                                                                             :     13.5379:     17.5880:     18.8131:     -1.2251:      0.0001:    YES   
*:          26001:CCOC(=O)[CH]([CH](OC(C)=O)C1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                                                                                            :      8.2201:     11.2540:     12.9341:     -1.6801:      0.0001:    YES   
*:          26052:CC(=NNC(=O)CSCC(=O)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                   :      9.6135:     14.6270:     14.4745:      0.1525:      0.0001:    YES   
*:          26067:O=C(CCCCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      1.6765:      8.2680:      5.7000:      2.5680:      0.0000:    YES   
*:          26076:CC[C](C)(OC(=O)C1=CC=C(C=C1)C(=O)O[C](C)(CC)C#C)C#C                                                                                                                                                                                 :      5.7845:      7.2340:     10.2414:     -3.0074:      0.0002:    YES   
*:          26087:O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2                                                                                                                                                                    :     12.8372:     15.9170:     18.0385:     -2.1215:      0.0001:    YES   
*:          26089:COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(OC)C(=C2)OC)OC                                                                                                                                                                             :     12.0834:     13.2230:     17.2050:     -3.9820:      0.0001:    YES   
*:          26095:CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                                                 :      3.6042:      8.2920:      7.8311:      0.4609:      0.0001:    YES   
*:          26101:O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      2.7798:      9.2690:      6.9196:      2.3494:      0.0001:    YES   
*:          26124:C[C](O)([CH](C(=O)N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      6.7696:     15.8100:     11.3305:      4.4795:      0.0001:    YES   
*:          26129:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=CC(=O)C(=CC=C23)SC)OC                                                                                                                                                                              :      8.8594:     15.5230:     13.6409:      1.8821:      0.0001:    YES   
*:          26136:COC1=CC(=CC(=C1OC)OC)C2=[N+](C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                  :     13.0832:     19.5730:     18.3104:      1.2626:      0.0001:    YES   
*:          26137:COC1=CC(=CC(=C1OC)OC)[CH]2N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                   :      7.6190:     13.5540:     12.2695:      1.2845:      0.0001:    YES   
*:          26143:CN(C)CCN(CC1=CC=CC=C1)C2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                                         :      7.7780:     12.2350:     12.4453:     -0.2103:      0.0001:    YES   
*:          26145:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3=CC=CC=C3                                                                                                                                                                                          :      9.2029:     13.1880:     14.0206:     -0.8326:      0.0001:    YES   
*:          26150:C(CNCC=CC1=CC=CC=C1)NCC=CC2=CC=CC=C2                                                                                                                                                                                                :      5.9989:     10.7640:     10.4785:      0.2855:      0.0001:    YES   
*:          26164:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCNCC(C)(C)O)C=C1                                                                                                                                                                                      :     10.6779:     17.9470:     15.6512:      2.2958:      0.0001:    YES   
*:          26188:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                        :     12.3066:     17.4840:     17.4519:      0.0321:      0.0001:    YES   
*:          26198:CCC(=C(CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                           :      3.3017:      5.7280:      7.4966:     -1.7686:      0.0000:    YES   
*:          26218:CC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                            :      3.1230:      6.4440:      7.2991:     -0.8551:      0.0001:    YES   
*:          26263:COC(OCCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      5.7694:     11.8270:     10.2248:      1.6022:      0.0001:    YES   
*:          26301:CCN(CC)CCCNC1=C2N=C3C=CC=CC3=NC2=CC(=C1)OC                                                                                                                                                                                          :     10.3433:     14.7060:     15.2814:     -0.5754:      0.0001:    YES   
*:          26304:OC1=C(C=CC=C1)C=NCCNCCNCCN=CC2=C(O)C=CC=C2                                                                                                                                                                                          :     11.9712:     20.5700:     17.0811:      3.4889:      0.0001:    YES   
*:          26318:C[C]12CC[CH]3[CH](CCC4=C3CCC(=O)C4)[CH]1CC[C]2(O)C#C                                                                                                                                                                                :      4.2751:      8.8930:      8.5728:      0.3202:      0.0002:    YES   
*:          26326:CCCC1=C(O)C=C(CSCC2=CC=C(C(C)C)C(=C2)O)C=C1                                                                                                                                                                                         :      5.8504:     12.6780:     10.3143:      2.3637:      0.0001:    YES   
*:          26372:CC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                                                                :     13.7071:     21.8010:     19.0001:      2.8009:      0.0001:    YES   
*:          26391:CCCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCCC)C=C1                                                                                                                                                                            :     10.4826:     12.7750:     15.4353:     -2.6603:      0.0001:    YES   
*:          26392:CC(C)NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C=C1                                                                                                                                                                        :     10.0001:     12.7750:     14.9020:     -2.1270:      0.0001:    YES   
*:          26394:C1CCC(CC1)N(CSC2=NC3=C(S2)C=CC=C3)C4CCCCC4                                                                                                                                                                                          :      5.0810:      8.0780:      9.4637:     -1.3857:      0.0001:    YES   
*:          26395:C1CCCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCCCCC4                                                                                                                                                                                           :      7.7378:      9.8700:     12.4009:     -2.5309:      0.0001:    YES   
*:          26409:C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                           :      4.6005:     11.7470:      8.9325:      2.8145:      0.0002:    YES   
*:          26463:CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1                                                                                                                                                                                 :      3.1209:      5.1700:      7.2968:     -2.1268:      0.0001:    YES   
*:          26511:CCCOC1=CC(=C(C(=O)OCCCN2CCC[CH]2C)C(=C1)C)C                                                                                                                                                                                         :      5.0960:      8.4010:      9.4804:     -1.0794:      0.0001:    YES   
*:          26564:CC(C)[CH]1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O                                                                                                                                                                               :      1.8059:      5.0970:      5.8429:     -0.7459:      0.0001:    YES   
*:          26566:C[CH]1C[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)CC1=O                                                                                                                                                                       :      2.1958:      8.0730:      6.2740:      1.7990:      0.0002:    YES   
*:          26626:CCCCCCCCC=CCCCCCCCC(=O)OC=C                                                                                                                                                                                                         :      0.5717:      1.0200:      4.4785:     -3.4585:      0.0000:    YES   
*:          26631:CCCCCC=CCC=CCCCCCCCC(=O)OCC                                                                                                                                                                                                         :      0.5717:      1.7750:      4.4785:     -2.7035:      0.0000:    YES   
*:          26639:CC(C)[CH]1CC[CH]2[CH](CC[CH]3[C](C)(CN)CCC[C]23C)C1                                                                                                                                                                                 :      0.5093:      3.8510:      4.4096:     -0.5586:      0.0001:    YES   
*:          26648:CCN(CC)CCOC(=O)C(C1CCCC1)C(=O)OCCN(CC)CC                                                                                                                                                                                            :      7.2911:     11.9910:     11.9071:      0.0839:      0.0000:    YES   
*:          26660:CCC[CH](CC)C(=O)OCCCSCCCOC(=O)[CH](CC)CCC                                                                                                                                                                                           :      2.6908:      6.6290:      6.8213:     -0.1923:      0.0000:    YES   
*:          26676:CCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                                           :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26677:CCCCCCCCCCCCCCCCCCOC(C)=O                                                                                                                                                                                                           :     -1.7641:      1.6640:      1.8962:     -0.2322:      0.0000:    YES   
*:          26679:CCCCCCCCCCC1OCC(CC)(CCCC)CO1                                                                                                                                                                                                        :     -1.2723:      2.5590:      2.4399:      0.1191:      0.0000:    YES   
*:          26698:CCCCCCCCCCC(CO)CCCCCCCC                                                                                                                                                                                                             :     -1.3090:      3.0320:      2.3993:      0.6327:      0.0000:    YES   
*:          26720:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=O)C5=C1C=CC=C5                                                                                                                                                                                :      7.9813:     10.8390:     12.6701:     -1.8311:      0.0002:    YES   
*:          26749:CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1                                                                                                                                                                                :      9.8885:     13.0480:     14.7786:     -1.7306:      0.0001:    YES   
*:          26751:O=CC1=CC=C(C=C1)N(C2=CC=C(C=O)C=C2)C3=CC=C(C=O)C=C3                                                                                                                                                                                 :      6.7939:     13.0770:     11.3574:      1.7196:      0.0001:    YES   
*:          26775:O=C(C=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      2.5380:      7.9830:      6.6524:      1.3306:      0.0001:    YES   
*:          26806:OC(=O)C1=CC(=C(O)C(=C1)OC(=O)C2=C(CNC3=CC=C(C=C3)S(O)(=O)=O)C(=C(O)C(=C2)O)O)O                                                                                                                                                      :     27.0079:     40.0350:     33.7046:      6.3304:      0.0001:    YES   
*:          26821:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)OCC4=CC=CC=C4                                                                                                                                                                                     :      8.4604:     11.3430:     13.1997:     -1.8567:      0.0001:    YES   
*:          26822:COC1=CC=C(C=C1)[C]2(O)[CH](C(=O)C3=C2C=CC=C3)C4=CC=CC=N4                                                                                                                                                                            :      8.3196:     16.0550:     13.0441:      3.0109:      0.0001:    YES   
*:          26854:O=C([CH](CC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      2.2933:      7.0710:      6.3818:      0.6892:      0.0001:    YES   
*:          26856:COC(C(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      3.8528:      8.2760:      8.1059:      0.1701:      0.0001:    YES   
*:          26930:C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      4.0078:      7.7170:      8.2773:     -0.5603:      0.0001:    YES   
*:          26966:OC(C[N+]1=C2C=CC=CC2=CC=C1)C[N+]3=C4C=CC=CC4=CC=C3                                                                                                                                                                                  :     16.8281:     18.7240:     22.4505:     -3.7265:      0.0001:    YES   
*:          26994:O=C(C[CH](N1CCOCC1)C2=CC=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                       :      3.5033:     12.3710:      7.7195:      4.6515:      0.0001:    YES   
*:          26997:O=C1OC2=C(C=CC=C2)[C]1(CCCN3CCOCC3)C4=CC=CC=C4                                                                                                                                                                                      :      5.5533:     10.8180:      9.9858:      0.8322:      0.0001:    YES   
*:          26999:COC1=CC2=NC(=CC(=C2C=C1OC)C3=CC(=C(OC)C(=C3)OC)OC)C                                                                                                                                                                                 :      9.2429:     13.3740:     14.0649:     -0.6909:      0.0001:    YES   
*:          27000:COC1=CC2=C(C=C1OC)C(=O)CC3=CC=C4OCOC4=C3CN(C)CC2                                                                                                                                                                                    :      7.8739:     15.0670:     12.5513:      2.5157:      0.0001:    YES   
*:          27011:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                                                                                      :      6.0355:     11.8010:     10.5189:      1.2821:      0.0001:    YES   
*:          27019:CC(=O)NC1=CC=C(C=C1)C(=O)C[CH](N2CCOCC2)C3=CC=CC=C3                                                                                                                                                                                 :      8.2186:     17.3880:     12.9325:      4.4555:      0.0001:    YES   
*:          27029:CC(C)(C1=CC=C(OC[CH]2CO2)C=C1)C3=CC=C(OC[CH]4CO4)C=C3                                                                                                                                                                               :      6.2114:     10.3580:     10.7134:     -0.3554:      0.0002:    YES   
*:          27030:CCOC(=O)C(CC1=CC=CC=C1)(CC2=CC=CC=C2)C(=O)OCC                                                                                                                                                                                       :      5.0340:      8.0730:      9.4118:     -1.3388:      0.0001:    YES   
*:          27051:CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      4.4563:      9.6680:      8.7730:      0.8950:      0.0000:    YES   
*:          27052:CCOC(=O)C(N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      4.3659:      7.8100:      8.6731:     -0.8631:      0.0001:    YES   
*:          27060:CCC(CC)C(=O)OC1=C(C=CC=C1C(=O)N(C)C)C2=CC=CC=C2                                                                                                                                                                                     :      5.8865:     10.5140:     10.3542:      0.1598:      0.0001:    YES   
*:          27101:CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2=C(O)C=CC(=C2)NC(C)=O                                                                                                                                                                              :     12.3747:     19.8830:     17.5271:      2.3559:      0.0001:    YES   
*:          27106:CC(=O)C1=CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C                                                                                                                                                                             :      2.9501:      7.7750:      7.1079:      0.6671:      0.0002:    YES   
*:          27125:CC(C)N1CC[CH](CC(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                                         :      1.9027:      6.2410:      5.9500:      0.2910:      0.0001:    YES   
*:          27129:CCC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      3.1387:      9.3040:      7.3165:      1.9875:      0.0001:    YES   
*:          27145:CC[N+](C)(CC)CC[C]1(C(=O)OC2=C1C=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      9.9267:     16.6720:     14.8208:      1.8512:      0.0001:    YES   
*:          27148:CC(C)C1=CC(=C(C)C=C1O)C=NC2=CC(=C(O)C=C2C)C(C)C                                                                                                                                                                                     :      5.8794:     11.3090:     10.3463:      0.9627:      0.0001:    YES   
*:          27168:OCCN1CCN(CC1)C[CH](O)CN2C3=C(SC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                  :     12.0468:     18.5920:     17.1647:      1.4273:      0.0002:    YES   
*:          27185:CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC                                                                                                                                                                                       :      6.0543:      8.8180:     10.5397:     -1.7217:      0.0001:    YES   
*:          27197:CCOC(=O)C1=C(C)C(=C(CC2=C(C)NC(=C2C(=O)OCC)C)N1)C(=O)OCC                                                                                                                                                                            :     11.4382:     14.9390:     16.4918:     -1.5528:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                              :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          27254:CCCCC[CH](C)N[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      4.1974:     10.5410:      8.4869:      2.0541:      0.0001:    YES   
*:          27263:C[CH]1CCCN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      3.6511:      7.6900:      7.8829:     -0.1929:      0.0001:    YES   
*:          27265:C[CH]1CN(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)C[CH]1C                                                                                                                                                                               :      4.2906:      7.6900:      8.5899:     -0.8999:      0.0001:    YES   
*:          27294:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                         :      6.2390:     11.0050:     10.7439:      0.2611:      0.0001:    YES   
*:          27301:CCN(CC)C1=CC(=C(CC2=C(O)C=C(C=C2)N(CC)CC)C=C1)O                                                                                                                                                                                     :      9.0391:     14.3890:     13.8396:      0.5494:      0.0001:    YES   
*:          27350:CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      8.4788:     15.9550:     13.2201:      2.7349:      0.0001:    YES   
*:          27363:CCCCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3CCCC3                                                                                                                                                                                            :      8.4648:     13.1770:     13.2046:     -0.0276:      0.0001:    YES   
*:          27391:CCCCCC(=CC1=CC=CC=C1)C2OCC(C)(CCC)CO2                                                                                                                                                                                               :      1.1552:      4.5800:      5.1236:     -0.5436:      0.0000:    YES   
*:          27401:CC1=C2CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH](O)[CH]3[C]2(C)CCC1=O                                                                                                                                                                      :      5.0940:      9.5720:      9.4780:      0.0940:      0.0002:    YES   
*:          27415:CCN(CC)CCOC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCC[CH](C)C2                                                                                                                                                                                 :      5.1961:     11.7170:      9.5909:      2.1261:      0.0001:    YES   
*:          27426:CC[CH](C)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC(C)C                                                                                                                                                                                       :      6.7884:     12.8210:     11.3513:      1.4697:      0.0001:    YES   
*:          27435:COC1=CC(=C2N=CC=CC2=C1)NC[C](C)(O)CN(CC(C)C)C(C)C                                                                                                                                                                                   :      8.2890:     17.2570:     13.0103:      4.2467:      0.0001:    YES   
*:          27445:CCOC(=O)N1CCN(CCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                                                                        :      5.2286:     11.7170:      9.6269:      2.0901:      0.0001:    YES   
*:          27474:CCCN1CCN(CCCCOC(=O)NC2=CC=C(OCC)C=C2)C[CH]1C                                                                                                                                                                                        :      9.3276:     14.8700:     14.1585:      0.7115:      0.0001:    YES   
*:          27489:C[CH](O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                      :      3.5905:      5.9670:      7.8159:     -1.8489:      0.0002:    YES   
*:          27512:CCCCCCCCOC(=O)C(=CC)C(=O)OCCCCCCCC                                                                                                                                                                                                  :      2.0291:      4.9390:      6.0898:     -1.1508:      0.0000:    YES   
*:          27526:CCCCCCCCCCCCCCCCCC(=O)OCC=C                                                                                                                                                                                                         :      0.1464:      1.6700:      4.0084:     -2.3384:      0.0000:    YES   
*:          27535:C[CH](CCN(CC[CH](C)CC(C)(C)C)CC#C)CC(C)(C)C                                                                                                                                                                                         :     -0.3427:      3.1300:      3.4677:     -0.3377:      0.0001:    YES   
*:          27545:CCCCCCCCCCCCCCCCSC1=NCCCCN1                                                                                                                                                                                                         :      1.7838:      6.1960:      5.8186:      0.3774:      0.0000:    YES   
*:          27546:CCCCCCCCCCCCCCCCCCSCCC(O)=O                                                                                                                                                                                                         :      1.0840:      6.0190:      5.0449:      0.9741:      0.0000:    YES   
*:          27566:CCCCCCCCCCCCCCCCCCC(CO)CO                                                                                                                                                                                                           :     -0.6920:      4.5450:      3.0815:      1.4635:      0.0000:    YES   
*:          27607:O=C1OC(=O)[CH]2[CH]1[CH](N3[CH]4[CH]([CH](N23)C5=CC=CC=C5)C(=O)OC4=O)C6=CC=CC=C6                                                                                                                                                    :     12.8314:     14.1140:     18.0320:     -3.9180:      0.0004:    YES   
*:          27611:OC1=C(N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)C4=C(C=CC=C4)C=C1                                                                                                                                                                              :      8.2054:     12.3890:     12.9178:     -0.5288:      0.0001:    YES   
*:          27629:O=C(C=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      3.6557:     10.7120:      7.8881:      2.8239:      0.0001:    YES   
*:          27641:OC1=C(CC2=C3C=CC=CC3=CC=C2N=C)C4=CC=CC=C4C=C1                                                                                                                                                                                       :      3.9046:      9.9670:      8.1632:      1.8038:      0.0001:    YES   
*:          27646:CC1=C(NC(=O)C2=CC3=C(C=C2O)C=C4C=CC=CC4=C3)C=CC=C1                                                                                                                                                                                  :      8.1950:     11.7750:     12.9063:     -1.1313:      0.0001:    YES   
*:          27650:OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4                                                                                                                                                                   :      9.2543:     17.8450:     14.0774:      3.7676:      0.0002:    YES   
*:          27674:CC(=O)NC1=CC=C2C=CC=CC2=C1S[CH]3CC(=O)N(C3=O)C4=CC=CC=C4                                                                                                                                                                            :     11.7554:     16.5070:     16.8425:     -0.3355:      0.0002:    YES   
*:          27677:O=C(NC(=S)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                         :     11.4670:     15.0370:     16.5236:     -1.4866:      0.0001:    YES   
*:          27756:COC1=CC=CC(=C1)C(C2=CC=CC(=C2)OC)C3=C(C=CC=C3)C(O)=O                                                                                                                                                                                :      7.1653:     11.5640:     11.7680:     -0.2040:      0.0001:    YES   
*:          27783:O=C(C(CCC1=CC=CC=N1)CCC2=CC=CC=N2)C3=CC=CC=C3                                                                                                                                                                                       :      2.6162:     12.4690:      6.7388:      5.7302:      0.0001:    YES   
*:          27788:O=C(NOC(=O)C1=CC=CC=C1)[CH]2CCCC[CH]2C(=O)NOC(=O)C3=CC=CC=C3                                                                                                                                                                        :     10.8457:     14.4870:     15.8367:     -1.3497:      0.0002:    YES   
*:          27794:CCOC(=O)[CH](CCCCNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)NC(=O)C2=CC(=CC(=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                        :     16.4439:     22.6180:     22.0258:      0.5922:      0.0002:    YES   
*:          27795:OCCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCO                                                                                                                                                                             :     13.5713:     20.2240:     18.8500:      1.3740:      0.0002:    YES   
*:          27808:COC1=CC=C(C=C1)C(O)(C2=CC=C(OC)C=C2)C3=C(OC)C=CC=C3                                                                                                                                                                                 :      7.9386:     12.5330:     12.6229:     -0.0899:      0.0001:    YES   
*:          27824:COC1=CC=C(C=C1OC)C2=C(C=C(O)C3=C(OC)C(=C(OC)C=C23)OC)C(O)=O                                                                                                                                                                         :     12.7270:     19.2130:     17.9166:      1.2964:      0.0001:    YES   
*:          27833:O[CH](CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      5.8272:     12.0300:     10.2887:      1.7413:      0.0001:    YES   
*:          27838:COC1=CC=C(C=C1)[C](O)(CNCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      7.7518:     13.6000:     12.4163:      1.1837:      0.0001:    YES   
*:          27896:COC1=CC=C2C=CC=CC2=C1[CH](CC3=CC=C(C)C=C3)NCCO                                                                                                                                                                                      :      5.5776:     13.3520:     10.0127:      3.3393:      0.0001:    YES   
*:          27909:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                      :      5.2991:      9.6230:      9.7048:     -0.0818:      0.0001:    YES   
*:          27924:COC1=CC=C(C=C1)C=NNC(=O)[CH](C)S[CH](C)C(=O)NN=CC2=CC=C(OC)C=C2                                                                                                                                                                     :     10.1301:     17.0830:     15.0456:      2.0374:      0.0001:    YES   
*:          27928:COC1=C(O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)C=O                                                                                                                                                     :     13.0733:     20.5160:     18.2995:      2.2165:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                               :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27955:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC3=CC=CC=C3                                                                                                                                                                                        :      8.9108:     14.5290:     13.6977:      0.8313:      0.0001:    YES   
*:          27969:CC[CH]1CN2CC[C]3([CH]2C[CH]1C(=COC)C(=O)OC)C(=O)NC4=CC=CC=C34                                                                                                                                                                       :      9.8003:     15.5380:     14.6810:      0.8570:      0.0001:    YES   
*:          27981:CC1=CC(C=C(C1=O)C(C)(C)C)=C2C=C(C)C(=O)C(=C2)C(C)(C)C                                                                                                                                                                               :      2.6641:      7.3910:      6.7917:      0.5993:      0.0001:    YES   
*:          27983:COC(=O)C=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                        :      4.1134:     10.1910:      8.3940:      1.7970:      0.0002:    YES   
*:          28001:CC(=O)O[CH]1C[N+](C)(C)CCCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                :     10.0577:     17.2520:     14.9656:      2.2864:      0.0001:    YES   
*:          28005:CN1[CH](CCC[CH]1CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3                                                                                                                                                                                   :      7.3044:     14.0830:     11.9218:      2.1612:      0.0001:    YES   
*:          28010:C1CCN(CC1)CCOC(COC2=CC=CC=C2)COC3=CC=CC=C3                                                                                                                                                                                          :      4.8951:     10.7140:      9.2582:      1.4558:      0.0001:    YES   
*:          28023:C[CH]1CCCCN(CCN(CC2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                                         :      5.2936:      8.0820:      9.6988:     -1.6168:      0.0001:    YES   
*:          28029:CC[C]12CCCN3CC[C]4([CH](CC1)N(C(C)=O)C5=C4C=CC=C5OC)[CH]23                                                                                                                                                                          :      7.4547:     11.7030:     12.0879:     -0.3849:      0.0004:    YES   
*:          28046:COC1=CC=CC(=C1OC)[CH](CC=C)OC(=O)[CH]2[CH](C=C(C)C)C2(C)C                                                                                                                                                                           :      3.2796:      6.4190:      7.4722:     -1.0532:      0.0001:    YES   
*:          28101:C[CH](CC(C(=O)NCCO)(C1=CC=CC=C1)C2=CC=CC=C2)[N+](C)(C)C                                                                                                                                                                             :     12.1326:     25.1870:     17.2595:      7.9275:      0.0001:    YES   
*:          28125:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3CCC2=CC1=O                                                                                                                                                                :      3.5723:     11.5020:      7.7958:      3.7062:      0.0002:    YES   
*:          28129:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[C]4(O)C(=O)CO)[CH]3CCC2=CC1=O                                                                                                                                                             :      7.7309:      7.1150:     12.3933:     -5.2783:      0.0002:    YES   
*:          28144:CC(=O)C(C)(C1=CC=C(C=C1)[N+](C)(C)C)C2=CC=C(C=C2)[N+](C)(C)C                                                                                                                                                                        :     14.8475:     22.1890:     20.2608:      1.9282:      0.0001:    YES   
*:          28151:C[N+]1(CCC[CH]1C2=CN=CC=C2)CC[N+]3(C)CCC[CH]3C4=CN=CC=C4                                                                                                                                                                            :     16.8408:     26.0740:     22.4645:      3.6095:      0.0001:    YES   
*:          28175:CCOC(=O)[CH]1CC[CH](OC(C)=O)[CH](C1)O[CH]2C[CH](CC[CH]2OC(C)=O)C(=O)OCC                                                                                                                                                             :      9.1130:     12.7930:     13.9212:     -1.1282:      0.0001:    YES   
*:          28192:CCCCN(CC(C)C)C[CH](O)CNC1=C2N=C(C)C=CC2=CC(=C1)OC                                                                                                                                                                                   :      9.4898:     17.2150:     14.3378:      2.8772:      0.0001:    YES   
*:          28203:CCOC(=O)N1CCN(CCCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                                                                       :      5.0826:     11.5930:      9.4654:      2.1276:      0.0001:    YES   
*:          28206:CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C                                                                                                                                                                                  :      1.1313:      6.8010:      5.0972:      1.7038:      0.0000:    YES   
*:          28225:CCN(CC)CCOC(=O)NC1=CC(=C(NC(=O)OCCN(CC)CC)C(=C1)C)C                                                                                                                                                                                 :     13.2545:     15.6380:     18.4997:     -2.8617:      0.0001:    YES   
*:          28259:CCCCCCCCC=CCCCCCCCCCCCC(O)=O                                                                                                                                                                                                        :      0.1731:      3.8570:      4.0379:     -0.1809:      0.0000:    YES   
*:          28292:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCO                                                                                                                                                                                                  :      7.9114:     17.9000:     12.5928:      5.3072:      0.0000:    YES   
*:          28337:OC(=O)C1=CC=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=C1                                                                                                                                                                         :     10.3049:     20.1370:     15.2389:      4.8981:      0.0001:    YES   
*:          28385:CN(C)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      8.3053:     10.4530:     13.0283:     -2.5753:      0.0001:    YES   
*:          28399:CC1=CC=C(SC=C(SC2=CC=C(C)C=C2)SC3=CC=C(C)C=C3)C=C1                                                                                                                                                                                  :      3.0300:      7.5200:      7.1963:      0.3237:      0.0001:    YES   
*:          28419:CC1=CC=C(C=C1)N=C(NCCO)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      6.6828:     12.8930:     11.2346:      1.6584:      0.0001:    YES   
*:          28459:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)CCC4=CC=CC=C4                                                                                                                                                                                :      6.6684:     14.9910:     11.2187:      3.7723:      0.0001:    YES   
*:          28464:CCN(CC)CCN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=C(OC)C=C2                                                                                                                                                                                   :      7.1901:     11.4190:     11.7954:     -0.3764:      0.0002:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                                                                              :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          28481:CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2O[CH](O[CH]3[CH]2O[CH]4OC(C)(C)O[CH]34)C5=CC=CC=C5                                                                                                                                                    :     11.8344:     17.5770:     16.9298:      0.6472:      0.0003:    YES   
*:          28493:CCC(=O)OCC(CC(=O)NCCC1=CC=CC=C1)=NCCC2=CC=CC=C2                                                                                                                                                                                     :      7.7294:     12.9870:     12.3917:      0.5953:      0.0001:    YES   
*:          28495:CCOC(=O)CC[CH](NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1)C(=O)OCC                                                                                                                                                                 :     11.0788:     16.0890:     16.0945:     -0.0055:      0.0001:    YES   
*:          28500:CC1=CC2=C(OC3(CC2(C)C)CC(C)(C)C4=C(O3)C=CC(=C4)C)C=C1                                                                                                                                                                               :      4.7021:      5.6620:      9.0448:     -3.3828:      0.0002:    YES   
*:          28501:OC1=C(CCC[CH]2CC[CH]3CCCC[CH]3C2)C(=O)C4=C(C=CC=C4)C1=O                                                                                                                                                                             :      3.8613:      7.6540:      8.1153:     -0.4613:      0.0001:    YES   
*:          28504:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3C=CC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]12C                                                                                                                                                             :      9.1940:     12.8240:     14.0108:     -1.1868:      0.0004:    YES   
*:          28545:CC(=O)OCC(=O)[C]1(O)CC[C]2(O)[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C                                                                                                                                                                :     10.0368:     11.5330:     14.9425:     -3.4095:      0.0002:    YES   
*:          28546:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]13C                                                                                                                                                              :      7.4637:     12.6780:     12.0979:      0.5801:      0.0003:    YES   
*:          28552:CC[CH]([CH](CC)C1=CC=C(C=C1)N2CCCC2)C3=CC=C(OC)C=C3                                                                                                                                                                                 :      3.7443:      5.8390:      7.9859:     -2.1469:      0.0001:    YES   
*:          28573:OC(=O)C1=C2CN(COC2=C(O)C3=C1CN(CO3)C4CCCCC4)C5CCCCC5                                                                                                                                                                                :     11.2921:     17.7640:     16.3303:      1.4337:      0.0003:    YES   
*:          28574:CCC(C1=C(C=C(C=C1)N(CC)CC)[N+]([O-])=O)C2=C(C=C(C=C2)N(CC)CC)[N+]([O-])=O                                                                                                                                                           :      6.7375:     10.9870:     11.2950:     -0.3080:      0.0001:    YES   
*:          28581:COC1=CC=C(C=C1)C(C[CH](C)CC(C)(C)C)C2=CC=C(OC)C=C2                                                                                                                                                                                  :      1.4398:      4.7900:      5.4382:     -0.6482:      0.0001:    YES   
*:          28588:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)=O                                                                                                                                                                    :      3.8054:      8.9630:      8.0535:      0.9095:      0.0002:    YES   
*:          28609:CCCCN(CCCC)[CH](C)[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                                  :      5.3655:      7.9320:      9.7782:     -1.8462:      0.0001:    YES   
*:          28612:C[CH]1CC(C)(C)CN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                              :      3.4148:      7.4440:      7.6217:     -0.1777:      0.0001:    YES   
*:          28613:C[CH](CN1[CH](C)CC[CH]1C)OC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                        :      4.0460:      7.4440:      8.3195:     -0.8755:      0.0001:    YES   
*:          28620:CC(=NOCC(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                    :      6.2399:      9.7640:     10.7450:     -0.9810:      0.0002:    YES   
*:          28644:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3C[CH]5O[C]25C1                                                                                                                                                           :      3.4757:      9.0460:      7.6890:      1.3570:      1.0003:          No
*:          28648:CC(=O)O[C]1(CC[CH]2[CH]3C[CH]4O[C]45C[CH](O)CC[C]5(C)[CH]3CC[C]12C)C(C)=O                                                                                                                                                           :      4.9739:     12.6330:      9.3453:      3.2877:      0.0004:    YES   
*:          28654:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=CC2=CC=C1OC                                                                                                                                                                                          :      5.3417:     11.0990:      9.7519:      1.3471:      0.0001:    YES   
*:          28658:CCCCCCCCCCCC1=N[C](C)(COC(=O)C2=CC=CC=C2)CO1                                                                                                                                                                                        :      2.1475:      6.3290:      6.2206:      0.1084:      0.0001:    YES   
*:          28662:C[CH](OC(=O)NC1=CC=C(C)C(=C1)NC(=O)O[CH](C)N2CCCCC2)N3CCCCC3                                                                                                                                                                        :     14.9378:     13.5470:     20.3608:     -6.8138:      0.0001:    YES   
*:          28665:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CCC45SCCS5)C1                                                                                                                                                                   :      1.9399:      7.2640:      5.9912:      1.2728:      2.0003:          No
*:          28689:CCCCCCCCCCCCC1=CC=C(OC(=O)OCCCC)C=C1                                                                                                                                                                                                :      2.1793:      1.8730:      6.2557:     -4.3827:      0.0000:    YES   
*:          28692:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C2CCCCC2                                                                                                                                                                                       :      3.6773:      8.3060:      7.9119:      0.3941:      0.0000:    YES   
*:          28693:CCCCCCCCCCCC[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                                            :      1.3994:      6.7120:      5.3935:      1.3185:      0.0000:    YES   
*:          28711:CCCCCCCCC(=O)OCCNC(=O)[CH](C)OC(=O)CCCCCCCC                                                                                                                                                                                         :      6.5569:     10.0380:     11.0954:     -1.0574:      0.0000:    YES   
*:          28714:CCCCCCCCCCCCCCCCCC1=NCCN1CC=C                                                                                                                                                                                                       :      1.1319:      3.7640:      5.0979:     -1.3339:      0.0000:    YES   
*:          28716:CCCCCCCCC=CCCCCCCCC(=O)OCCCCC                                                                                                                                                                                                       :     -0.1457:      1.3510:      3.6855:     -2.3345:      0.0000:    YES   
*:          28723:CCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                                  :      0.8500:      3.6360:      4.7862:     -1.1502:      0.0000:    YES   
*:          28749:O1C(=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=C5C=CC=CC5=CC=N4                                                                                                                                                                              :      7.5102:     12.3900:     12.1493:      0.2407:      0.0002:    YES   
*:          28760:O=C(NC1=CC2=C(C=C1)C3=CC=CC=C3C2)C4=C5C=CC=CC5=CC=C4                                                                                                                                                                                :      6.4479:     11.4320:     10.9749:      0.4571:      0.0002:    YES   
*:          28769:CN1C(=O)C=C2C3=CC=CC=C3C(=O)C4=C(NC5=C(C=C(C)C=C5)S(O)(=O)=O)C=CC1=C24                                                                                                                                                              :     14.8910:     22.0000:     20.3090:      1.6910:      0.0003:    YES   
*:          28787:C1=CC=C(C=C1)N(N(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      7.4251:      6.9360:     12.0552:     -5.1192:      0.0001:    YES   
*:          28805:C[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                          :      5.5228:     12.4960:      9.9522:      2.5438:      0.0002:    YES   
*:          28810:NC1=C(CC(C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5)C=CC=C1                                                                                                                                                                                :     10.8907:     15.3090:     15.8866:     -0.5776:      0.0002:    YES   
*:          28822:N=C(NC1=C2C=CC=CC2=CC=C1)SCCSC(=N)NC3=C4C=CC=CC4=CC=C3                                                                                                                                                                              :     10.8029:     18.5110:     15.7895:      2.7215:      0.0002:    YES   
*:          28856:CC1=C(C2=C[C]3(C)NC4=CC=CC=C4[CH]3C(C)(C)C2)C5=C(N1)C=CC=C5                                                                                                                                                                         :      6.3415:     10.3320:     10.8572:     -0.5252:      0.0002:    YES   
*:          28863:CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC4=C(OCO4)C=C3                                                                                                                                                                           :      9.0969:     10.9430:     13.9034:     -2.9604:      0.0002:    YES   
*:          28889:CCO[CH]1[CH]2COC(=O)[CH]2[CH](C3=CC(=C(OC)C(=C3)OC)OC)C4=C1C=C5OCOC5=C4                                                                                                                                                             :     10.6572:     14.7900:     15.6284:     -0.8384:      0.0003:    YES   
*:          28967:O=C(OCCN1CCCCCCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      4.2647:      8.7400:      8.5612:      0.1788:      0.0001:    YES   
*:          28969:CCCCCCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                       :      6.0726:      9.1430:     10.5599:     -1.4169:      0.0001:    YES   
*:          28976:CCN(CC)CCC(C(=O)N1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      5.8264:     12.3760:     10.2878:      2.0882:      0.0001:    YES   
*:          28985:CCCCN(C(=O)OCCOC(=O)N(CCCC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      8.7499:      7.5040:     13.5197:     -6.0157:      0.0001:    YES   
*:          28990:CC(=O)OC[CH]1OC=C[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O                                                                                                                                      :     15.2751:     21.8240:     20.7336:      1.0904:      0.0001:    YES   
*:          29006:CCN(CC)CCOC(=O)C(O)(C1=CC(=CC(=C1)C)C)C2=CC(=CC(=C2)C)C                                                                                                                                                                             :      6.9108:      9.5130:     11.4866:     -1.9736:      0.0001:    YES   
*:          29030:CC(C)CNCC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CNCC(C)C)C=C2                                                                                                                                                                              :     12.6687:     16.0200:     17.8522:     -1.8322:      0.0001:    YES   
*:          29038:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                               :      4.3728:      9.7330:      8.6808:      1.0522:      0.0003:    YES   
*:          29047:C[CH]1C[CH]2[CH]3CC[C](O)(C(=O)COC(C)=O)[C]3(C)C[CH](O)[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                     :      7.3466:     11.0820:     11.9684:     -0.8864:      0.0002:    YES   
*:          29064:OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N[CH]([CH](O)[CH](O)[CH](O)[CH](O)CO)S(O)(=O)=O)C=C2)S(O)(=O)=O                                                                                                   :     38.9293:     37.1570:     46.8841:     -9.7271:      0.0002:    YES   
*:          29065:CC1=CC(=C(O)C(=C1)C)CNCCCCCCNCC2=C(O)C(=CC(=C2)C)C                                                                                                                                                                                  :     10.7613:     17.7900:     15.7434:      2.0466:      0.0001:    YES   
*:          29086:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)C3=CC[C]12C                                                                                                                                                                 :      4.5560:      9.3980:      8.8833:      0.5147:      0.0002:    YES   
*:          29108:C[CH]1[CH]2CC[CH]3[CH]4CC=C5C[CH](CC[C]5(C)[CH]4CC[C]23CN1C)N(C)C                                                                                                                                                                   :      2.6812:      7.1660:      6.8107:      0.3553:      0.0003:    YES   
*:          29133:CCCCCCCCCCCCCCCCCCC1=CC=CC=C1                                                                                                                                                                                                       :     -2.3027:      0.1340:      1.3007:     -1.1667:      0.0000:    YES   
*:          29142:CCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC                                                                                                                                                                                    :      4.2447:      7.4410:      8.5392:     -1.0982:      0.0000:    YES   
*:          29148:CCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                            :      7.3989:     14.1170:     12.0263:      2.0907:      0.0000:    YES   
*:          29149:CCCCCCCCCCCCCCCCCC(=O)NC[N+]1=CC=CC=C1                                                                                                                                                                                              :      8.0278:     14.3310:     12.7215:      1.6095:      0.0000:    YES   
*:          29150:CCCCCCNCC1=C(O)C(=CC(=C1)C(C)(C)C)CNCCCCCC                                                                                                                                                                                          :      6.6285:     11.8150:     11.1745:      0.6405:      0.0000:    YES   
*:          29160:CCCCCC(=O)OCCCC[CH](COC(=O)CCCCC)OC(=O)CCCCC                                                                                                                                                                                        :      3.9155:      6.9100:      8.1753:     -1.2653:      0.0000:    YES   
*:          29163:CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C)C=C1                                                                                                                                                                                                 :      4.1582:      7.6880:      8.4435:     -0.7555:      0.0000:    YES   
*:          29205:C1=CC=C(C=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C5=CC=CC=C25                                                                                                                                                                               :      2.6241:      5.9630:      6.7476:     -0.7846:      1.0002:          No
*:          29209:OC(=O)C1=C(C=C(C=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                              :      4.8953:     10.3090:      9.2585:      1.0505:      0.0001:    YES   
*:          29213:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC4=C5C=CC=CC5=CC=C4C=C3                                                                                                                                                                             :     10.6118:     16.7300:     15.5782:      1.1518:      0.0002:    YES   
*:          29264:O=C(C(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4                                                                                                                                                                                :      7.0121:     14.0850:     11.5986:      2.4864:      0.0001:    YES   
*:          29291:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[CH]1CC[CH]2O                                                                                                                                                                   :      5.5200:      9.0790:      9.9491:     -0.8701:      0.0003:    YES   
*:          29305:CN1C2=C(C=CC=C2)C(C)(C)C1=CC=CC3=[N+](C)C4=CC=CC=C4C3(C)C                                                                                                                                                                           :     10.7118:     13.5110:     15.6887:     -2.1777:      0.0001:    YES   
*:          29306:CC1=CC2=C(C=CC=C2)C=[N+]1CCCCC[N+]3=CC4=CC=CC=C4C=C3C                                                                                                                                                                               :     15.7360:     13.9550:     21.2432:     -7.2882:      0.0001:    YES   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                                                                                 :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29359:CC(=O)OC[CH](OC(C)=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                    :     10.8282:     15.2190:     15.8174:     -0.5984:      0.0002:    YES   
*:          29383:CCC(=O)O[CH]1C[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=CC1=O)OC(=O)CC                                                                                                                                                             :      6.1142:      8.1660:     10.6059:     -2.4399:      0.0002:    YES   
*:          29400:CN(C)CC(C)(C)CN(C)CC1=CC(=CC(=C1O)C2=CC=CC=C2)C(C)(C)C                                                                                                                                                                              :      6.4744:     13.0280:     11.0041:      2.0239:      0.0001:    YES   
*:          29422:CCCCCCCCCCCCCCCCCCSC1=NC2=CC=CC=C2N1                                                                                                                                                                                                :      2.0655:      5.8790:      6.1300:     -0.2510:      0.0001:    YES   
*:          29437:CCN(CC)CC(=O)NC1=CC(=C(C)C(=C1)NC(=O)CN(CC)CC)NC(=O)CN(CC)CC                                                                                                                                                                        :     16.9608:     22.1240:     22.5972:     -0.4732:      0.0001:    YES   
*:          29496:C1=CC=C(C=C1)C(C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      3.1357:      6.6060:      7.3131:     -0.7071:      0.0001:    YES   
*:          29540:O=C(COC1=CC2=C(C=CC=C2)C=C1)OCCOC(=O)COC3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                        :      7.3004:     11.3050:     11.9173:     -0.6123:      0.0001:    YES   
*:          29545:C(C1=CC=CC=C1)C2=CC=C(SSC3=CC=C(CC4=CC=CC=C4)C=C3)C=C2                                                                                                                                                                              :      3.3603:      6.4150:      7.5615:     -1.1465:      0.0001:    YES   
*:          29550:CCN(CC)C1=CC2=C(C=C1)N=C3C(=CC(=O)C4=C3C=CC=C4)N2C5=CC=CC=C5                                                                                                                                                                        :      9.7080:     11.4180:     14.5790:     -3.1610:      0.0002:    YES   
*:          29557:CC1=CC(=CC=C1NS(=O)(=O)C2=CC=CC=C2)C3=CC=C(NS(=O)(=O)C4=CC=CC=C4)C(=C3)C                                                                                                                                                            :      8.3901:     12.0260:     13.1220:     -1.0960:      0.0003:    YES   
*:          29561:COC(=O)C1=NC(=C(N)C(=C1C)C2=C(O)C(=C(OC)C=C2)OC)C3=NC4=C(C=C3)C(=O)C(=C(N)C4=O)OC                                                                                                                                                   :     20.7585:     31.2900:     26.7957:      4.4943:      0.0002:    YES   
*:          29572:NC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=NCCN3)C(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                                                                              :     20.2419:     26.0900:     26.2246:     -0.1346:      0.0003:    YES   
*:          29592:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C4=CC=C(C=C4)C5=NCCN5                                                                                                                                                   :     20.7313:     18.6540:     26.7657:     -8.1117:      0.0004:    YES   
*:          29596:C1CN(CCC2=CC=CC=C2)C[CH]1COC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      4.6188:      9.5110:      8.9528:      0.5582:      0.0001:    YES   
*:          29597:CN(C)CC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C                                                                                                                                                                           :      5.9907:      8.8570:     10.4694:     -1.6124:      0.0001:    YES   
*:          29636:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)COC(=O)C5=CC=CO5)[C]4(C)C[CH](O)[CH]23                                                                                                                                                   :     10.3363:     11.9100:     15.2736:     -3.3636:      0.0004:    YES   
*:          29639:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)N[CH]1CCC2=C(C1)C=CC=C2                                                                                                                                            :     14.6194:     20.5440:     20.0088:      0.5352:      0.0001:    YES   
*:          29678:COC1=CC(=CC=C1NC(=O)NCN2CCOCC2)C3=CC=C(NC(=O)NCN4CCOCC4)C(=C3)OC                                                                                                                                                                    :     22.0820:     29.1490:     28.2588:      0.8902:      0.0002:    YES   
*:          29694:CCN(CC)C1=C(C)C(=CC=C1)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)N(CC)CC                                                                                                                                                                      :     13.8957:     13.8860:     19.2086:     -5.3226:      0.0001:    YES   
*:          29700:CCCCCCCCCCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      4.0294:      9.9240:      8.3011:      1.6229:      0.0001:    YES   
*:          29709:CCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]4(C)OC(=O)CC)[CH]3CC=C2C1                                                                                                                                                             :      4.1965:      5.2010:      8.4858:     -3.2848:      0.0002:    YES   
*:          29727:CCN(CC)CCOC1=CC=C(CN[CH](C)CCC2=C(C)CCCC2(C)C)C=C1                                                                                                                                                                                  :      3.7507:      8.8270:      7.9931:      0.8339:      0.0001:    YES   
*:          29753:CC(C)CN(CC(C)C)CC(CN(CC(C)C)CC(C)C)OC(=O)NC1=CC=CC=C1                                                                                                                                                                               :      7.4673:     12.5470:     12.1019:      0.4451:      0.0001:    YES   
*:          29755:CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                         :      5.5626:     14.8180:      9.9962:      4.8218:      0.0000:    YES   
*:          29771:C[N+]1(CCCCCCCCCC[N+]2(C)CCCCCCC2)CCCCCCC1                                                                                                                                                                                          :     10.0802:     16.3990:     14.9905:      1.4085:      0.0000:    YES   
*:          29773:C1C2=C(C=CC=C2)C3=C4CC5=C(C=CC=C5)C4=C6CC7=CC=CC=C7C6=C13                                                                                                                                                                           :      4.6970:      6.7930:      9.0392:     -2.2462:      0.0003:    YES   
*:          29776:OC1=C2C=CC=CC2=C(C=C1)C(C3=CC=CC=C3)=C4C=CC(=O)C5=C4C=CC=C5                                                                                                                                                                         :      5.2681:     13.5690:      9.6706:      3.8984:      0.0002:    YES   
*:          29791:COC1=CC=C(C=C1)C2(C3=CC=C(O)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=CC=C5                                                                                                                                                                     :      7.5691:     13.5020:     12.2144:      1.2876:      0.0002:    YES   
*:          29813:CC1=CC=C(N[CH](C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1                                                                                                                                                                        :      7.1385:     12.9280:     11.7384:      1.1896:      0.0001:    YES   
*:          29836:C1CCN(CC1)CCOC2=CC=C(CC3C4=C(C=CC=C4)C5=CC=CC=C35)C=C2                                                                                                                                                                              :      4.6528:      9.1430:      8.9903:      0.1527:      0.0002:    YES   
*:          29839:CCCOC1=CC(=C(C(=O)OC2=C(C=CC=C2C(=O)N(C)C)C3=CC=CC=C3)C(=C1)C)C                                                                                                                                                                     :      8.2279:     12.6060:     12.9428:     -0.3368:      0.0001:    YES   
*:          29840:O=S(=O)(CC1=CC=CC=C1)C(CCCC2=CC=CC=C2)(CCC#N)S(=O)(=O)CC3=CC=CC=C3                                                                                                                                                                  :      6.7638:     15.3220:     11.3242:      3.9978:      0.0002:    YES   
*:          29875:CN(C(CCCOC1=CC=CC=C1)CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C)C=C3                                                                                                                                                                        :      7.3244:      9.6380:     11.9439:     -2.3059:      0.0001:    YES   
*:          29934:CC1(C)CC[C]23CC[C]4(C)[CH](CC[CH]5[C]6(C)CCC(=O)[CH]6CC[C]45C)[CH]2[CH]1OC3                                                                                                                                                         :      1.5514:      6.4400:      5.5616:      0.8784:      0.0004:    YES   
*:          29948:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C                                                                                                                                                 :      4.5424:      8.8120:      8.8683:     -0.0563:      0.0004:    YES   
*:          29957:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                      :      5.0580:      7.9710:      9.4383:     -1.4673:      0.0001:    YES   
*:          29987:CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)[CH](C)CC                                                                                                                                                                                         :      4.2065:      7.3190:      8.4969:     -1.1779:      0.0000:    YES   
*:          29996:CC[N+](CC)(CC)CCOC1=NC(=NC(=N1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC                                                                                                                                                                  :     23.8850:     27.5850:     30.2522:     -2.6672:      0.0001:    YES   
*:          29998:O=C1C2=CC=CC=C2C3=NC4=CC=C5C(=O)C6=C(C=CC=C6)C7=C5C4=C8C(=N7)C=CC1=C38                                                                                                                                                              :     10.4883:     18.6480:     15.4417:      3.2063:      2.0007:          No
*:          30017:OS(=O)(=O)C1=C2C=CC(=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)C=C2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                    :     27.1272:     35.3390:     33.8365:      1.5025:      0.0004:    YES   
*:          30026:C1=CC=C(C=C1)C(=CC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                            :      3.1229:      6.5040:      7.2989:     -0.7949:      0.0001:    YES   
*:          30060:S=C(NCN(C1=CC=CC=C1)C2=CC=CC=C2)C(=S)NCN(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                    :     10.5183:     10.7570:     15.4748:     -4.7178:      0.0002:    YES   
*:          30062:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC4=CC=CC(=C4C=C3)S(=O)(=O)NC5=CC=C(C=C5)C6=NCCN6                                                                                                                                                 :     19.6374:     22.2880:     25.5563:     -3.2683:      0.0004:    YES   
*:          30067:CC1=C(C=CC=C1)[CH](CC(O)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                        :      5.1664:      9.6540:      9.5581:      0.0959:      0.0001:    YES   
*:          30086:CC(C)C1=CC(=C(C)C=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=C(C)C=C(O)C(=C4)C(C)C                                                                                                                                                                :      8.9179:     14.3830:     13.7056:      0.6774:      0.0001:    YES   
*:          30103:COC1=CC=C(C=C1O)[CH]2CC(=O)C3=C(O2)C=C(O[CH]4O[CH](CO[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)C=C3O                                                                                                                   :     27.7009:     32.3500:     34.4707:     -2.1207:      0.0006:    YES   
*:          30104:O=C(OC(=O)[CH](C1CCCCC1)C2=CC=CC=C2)[CH](C3CCCCC3)C4=CC=CC=C4                                                                                                                                                                       :      4.1128:      5.8700:      8.3934:     -2.5234:      0.0001:    YES   
*:          30112:CCC(C)(C)C1=CC=C(NC2=CC=C(NC3=CC=C(C=C3)C(C)(C)CC)C=C2)C=C1                                                                                                                                                                         :      5.7120:      8.6180:     10.1613:     -1.5433:      0.0001:    YES   
*:          30114:C(CCCCC[N+]1=CC2=CC=CC=C2C=C1)CCCC[N+]3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                          :     15.2163:     13.4260:     20.6686:     -7.2426:      0.0001:    YES   
*:          30162:CC[CH](C(C)C)C(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                 :      8.4870:     10.5900:     13.2292:     -2.6392:      0.0002:    YES   
*:          30170:OCC[N+]1(CCC(CC1)C2CC[N+](CCO)(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4                                                                                                                                                                        :     16.2061:     25.6900:     21.7629:      3.9271:      0.0001:    YES   
*:          30183:CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                    :      5.3185:     13.5440:      9.7262:      3.8178:      0.0001:    YES   
*:          30206:CCCCCCCCN(CCCCCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                                       :      4.4762:     10.0300:      8.7951:      1.2349:      0.0001:    YES   
*:          30209:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                                      :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30221:CCCCCCCCCCCC(=O)OCCNC(=O)COC(=O)CCCCCCCCCCC                                                                                                                                                                                         :      4.8757:      9.4230:      9.2367:      0.1863:      0.0000:    YES   
*:          30236:O=C1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                                       :      3.6527:     10.5580:      7.8847:      2.6733:      0.0002:    YES   
*:          30260:C[CH](CC1=C2C=CC=CC2=CC=C1)C(C)(C(=O)OC3=CC=CC=C3)C(=O)OC4=CC=CC=C4                                                                                                                                                                 :      7.8883:      8.8540:     12.5673:     -3.7133:      0.0001:    YES   
*:          30272:CN(C)C1=CC(=C(C=C1)C(C2=C(C)C=C(C=C2)N(C)C)C3=C4C=CC=CC4=CC=C3)C                                                                                                                                                                    :      6.7298:      8.9360:     11.2865:     -2.3505:      0.0001:    YES   
*:          30292:CCCCCCN(CCCCCC)C[CH](O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                             :      6.6813:     13.6220:     11.2329:      2.3891:      0.0001:    YES   
*:          30297:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)COC(=O)CCC5CCCC5                                                                                                                                                    :      7.5805:     11.1510:     12.2270:     -1.0760:      0.0003:    YES   
*:          30300:C[CH]1CN(CCC(C(=O)N(C(C)C)C(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C1                                                                                                                                                                  :      5.1643:     11.7620:      9.5558:      2.2062:      0.0001:    YES   
*:          30333:CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCC2=C(O1)C(=C(C)C(=C2C)O)C                                                                                                                                                                      :      1.7061:      5.4490:      5.7327:     -0.2837:      0.0001:    YES   
*:          30351:CC1=C(C2=C3C(=O)C4=CC=CC=C4C(=O)C3=CC=C2C)C5=C(C=C1)C(=O)C6=CC=CC=C6C5=O                                                                                                                                                            :      9.6791:     15.7570:     14.5470:      1.2100:      0.0003:    YES   
*:          30386:NCC(CCC(CN)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                        :      6.9002:     12.8660:     11.4749:      1.3911:      0.0001:    YES   
*:          30422:CC(=O)OC[CH]1O[CH](O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                            :     21.5920:     28.0540:     27.7171:      0.3369:      0.0001:    YES   
*:          30450:CC(C)CCC[CH](C)[CH]1CC[C]2(C)C3=C(C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O                                                                                                                                                    :      1.9562:     10.7190:      6.0092:      4.7098:      0.0002:    YES   
*:          30461:COC1=CC2=C(C=C1)N(CCCCCCCCCCN(CCC(C)C)CCC(C)C)CCC2                                                                                                                                                                                  :      2.7676:      6.6970:      6.9062:     -0.2092:      0.0001:    YES   
*:          30474:CC(C)CCC[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCCC(C)C                                                                                                                                                                              :     -5.1798:     -0.1850:     -1.8799:      1.6949:      0.0000:    YES   
*:          30478:O=C1C2=CC=CC=C2C(=O)C3=C(NC4=C5C=CC=C6C(=O)C7=C(C=CC=C7)C(=C56)C=C4)C=CC=C13                                                                                                                                                        :     11.0108:     16.3290:     16.0193:      0.3097:      0.0004:    YES   
*:          30490:CN1C(=O)N(C)C2=C(N(C[CH](COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC(C)=O)C=N2)C1=O                                                                                                                                                 :     14.1712:     18.0340:     19.5132:     -1.4792:      0.0003:    YES   
*:          30539:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C5C=CC=C(C5=C(NC6=CC=CC=C6)C=C4)S(O)(=O)=O                                                                                                                                     :     20.6350:     25.7880:     26.6592:     -0.8712:      0.0004:    YES   
*:          30547:OC1(C2=C(C=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC=C5)C6=CC=CC=C16                                                                                                                                                                :      4.7039:     11.4500:      9.0468:      2.4032:      1.0003:          No
*:          30557:O=C(CCCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)NC4C5=C(OC6=C4C=CC=C6)C=CC=C5                                                                                                                                                            :     13.0408:     16.8960:     18.2635:     -1.3675:      0.0003:    YES   
*:          30558:COC1=CC=C(C=C1)C(C#N)(C2=CC=C(OC)C=C2)C(C#N)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4                                                                                                                                                        :     12.2857:     17.0580:     17.4288:     -0.3708:      0.0002:    YES   
*:          30568:CO[CH]1[CH](O)[CH](C)O[CH](O[CH]2[CH](O)[CH](O)[CH](C)O[CH]2OC3=CC=CC4=C(O)C5=C6C(=C34)OC(=O)C7=C6C(=CC=C7C)OC5=O)[CH]1O                                                                                                            :     28.3867:     26.7960:     35.2289:     -8.4329:      0.0004:    YES   
*:          30572:O=C(CCCCCCCCC(=O)NN=CC1=C2C=CC=CC2=CC=C1)NN=CC3=C4C=CC=CC4=CC=C3                                                                                                                                                                    :      8.7841:     14.0610:     13.5576:      0.5034:      0.0002:    YES   
*:          30580:CC(C)(C)C1=C2CN(COC2=C(C3=C1OCN(CC4=CC=CC=C4)C3)C(C)(C)C)CC5=CC=CC=C5                                                                                                                                                               :      8.1640:     10.9670:     12.8721:     -1.9051:      0.0002:    YES   
*:          30593:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4N(C(=O)CC[C]4(C)[CH]3CC[C]12C)C5=CC=CC=C5                                                                                                                                                      :      2.6161:      5.2260:      6.7387:     -1.5127:      0.0003:    YES   
*:          30613:CC(C)CCC[CH](C)[CH]1CC[C]2(C)[CH]3CC[CH]4C(C)(C)[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O                                                                                                                                                 :     -0.7793:      1.6110:      2.9849:     -1.3739:      0.0002:    YES   
*:          30657:O=C1C2=CC=CC=C2C3=CC=CC4=C(C=CC1=C34)C5=C6C=CC=C7C8=C(C=CC=C8)C(=O)C(=C67)C=C5                                                                                                                                                      :      4.0196:     12.4340:      8.2903:      4.1437:      1.0008:          No
*:          30664:OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C6C=CC=CC6=C(O)C=C5)S(O)(=O)=O)S(O)(=O)=O                                                                                                                             :     23.3997:     31.6820:     29.7156:      1.9664:      0.0004:    YES   
*:          30710:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=O)C)C(=C3C=O)C                                                                                                                                             :     16.2538:     21.7640:     21.8156:     -0.0516:      0.0003:    YES   
*:          30722:COC(=O)[CH]1[CH](C(=O)OC)[C]23C=C[C]14C[CH](CC[C]4(C)C2=CC[C]5(C)[CH](CC[CH]35)C(C)=O)OC(=O)C6=CC=CC=C6                                                                                                                             :      7.5416:     12.2350:     12.1839:      0.0511:      0.0004:    YES   
*:          30750:CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC                                                                                                                                                                                          :      1.7147:      8.8890:      5.7422:      3.1468:      0.0000:    YES   
*:          30759:CC1=CC(=CC=C1N=NC2=CC3=C(C=CC=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)NC(=O)NC4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                   :     37.3745:     42.3400:     45.1652:     -2.8252:      0.0005:    YES   
*:          30765:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C#N)C)C(=C3C=C)C                                                                                                                                             :     16.4434:     17.8420:     22.0252:     -4.1832:      0.0003:    YES   
*:          30769:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)C=C)C(=C3C)C=NO                                                                                                                                            :     15.9594:     19.2150:     21.4902:     -2.2752:      0.0003:    YES   
*:          30780:CCCCCCCCCCN(CCCCCCCCCC)C[CH](O)C1=CC2=C(C=C1)N=C3CCCCC3=C2                                                                                                                                                                          :      4.2070:     11.5470:      8.4974:      3.0496:      0.0001:    YES   
*:          30800:C1CCC2=C(C1)C=CC(=C2)[CH](C3=CC=CC=C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                                        :      4.3777:      6.4990:      8.6862:     -2.1872:      0.0003:    YES   
*:          30808:CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)OC)C(=C(N4)C=C5N=C(C=C1N2)C(=C5CC)C)C)C(=C3C)CCC(=O)OC                                                                                                                                             :     13.7851:     14.6540:     19.0864:     -4.4324:      0.0004:    YES   
*:          30826:CCCCCCCCC=CCCCCCCCC(=O)OOC(=O)CCCCCCCC=CCCCCCCCC                                                                                                                                                                                    :     -1.5000:      0.2180:      2.1882:     -1.9702:      0.0001:    YES   
*:          30864:OC1=CC(=CC=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=C2C=CC=C7                                                                                                                                                   :      6.5767:     12.0670:     11.1172:      0.9498:      0.0003:    YES   
*:          30873:CCNC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3OC)C4=CC(=C(C=C4)N=NC5=C6C=CC=CC6=C(NCC)C=C5)OC                                                                                                                                              :     17.1062:     18.9630:     22.7579:     -3.7949:      0.0004:    YES   
*:          30876:O=C1NC2=CC=C(CC3=CC=C(NC(=O)N4CCN(CC4)C(=O)NC5=CC=C(CC6=CC=C(NC(=O)N7CCN1CC7)C=C6)C=C5)C=C3)C=C2                                                                                                                                    :     23.7299:     43.0270:     30.0806:     12.9464:      1.0004:          No
*:          30887:CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC                                                                                                                                                                                    :     -0.7614:      2.3190:      3.0047:     -0.6857:      0.0000:    YES   
*:          30944:CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=CC=C5)S(O)(=O)=O                                                                                                                  :     14.7098:     31.0690:     20.1087:     10.9603:      0.0003:    YES   
*:          30977:C[C]1[CH][CH][C]2[N][C](S[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)N4ON4[C]5[CH][CH][C](C=C[C]6[CH][CH][C]([CH][C]6S(O)(=O)=O)N7ON7[C]8[CH][CH][C]([CH][CH]8)[C]9[N][C]%10[CH][CH][C](C)[CH][C]%10S9)[C]([CH]5)S(O)(=O)=O                 :      8.7735:     29.0740:     13.5459:     15.5281:     10.0023:          No
*:          31007:OCCNC(=NC1=CC=C(CC2=CC=C(C=C2)N=C(NCCO)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                     :     14.2445:     21.6560:     19.5943:      2.0617:      0.0003:    YES   

The number of outliers is 9
