This file contains prediction for the invisible validation set

Data taken from file #ValidationSet8.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           =    1938
r2          =    0.7958
r02         =    0.7590
rr02        =    0.7956
(r2-r02)/r2 =    0.0462 should be < 0.1
(r2-rr02)/r2=    0.0002 should be < 0.1
k           =    0.9720 should be 0.85 <  k < 1.15
kk          =    0.9904 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6432 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1938
r2          =    0.7958
r02         =    0.7956
rr02        =    0.7590
(r2-r02)/r2 =    0.0002 should be < 0.1
(r2-rr02)/r2=    0.0462 should be < 0.1
k           =    0.9904 should be 0.85 <  k < 1.15
kk          =    0.9720 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7858 should be > 0.5

Average Rm2 = 0.7145 should be larger 0.5
Delta Rm2 = 0.1426 should be lower 0.2

IIC(validation)             =   0.8862
CII(validation)             =   0.8789
RMSE(validation)            =   2.2074
MAE(validation)             =   1.6893
CCC(validation)             =   0.8882
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 
*:             15:ONC=N                                                                                                                                                                                                  :      3.8820:      9.3420:      8.1382:      1.2038:      0.0001:    YES   
*:             17:NC(=O)NO                                                                                                                                                                                               :      6.2330:     10.2660:     10.7373:     -0.4713:      0.0001:    YES   
*:             20:NC(=N)NN=O                                                                                                                                                                                             :      5.9501:     11.5390:     10.4246:      1.1144:      0.0000:    YES   
*:             24:COS(O)(=O)=O                                                                                                                                                                                           :      5.0775:      8.0900:      9.4598:     -1.3698:      0.0000:    YES   
*:             30:NC(S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                               :     11.4695:     15.9830:     16.5264:     -0.5434:      0.0001:    YES   
*:             51:N=C1NN=CO1                                                                                                                                                                                             :      3.2499:      8.6270:      7.4394:      1.1876:      0.0000:    YES   
*:             61:CC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                           :      2.5343:      7.4950:      6.6482:      0.8468:      0.0001:    YES   
*:             72:O=C1NNC(=O)NN1                                                                                                                                                                                         :      8.5800:     17.5210:     13.3320:      4.1890:      0.0000:    YES   
*:            170:CNC(=N)NN(O)O                                                                                                                                                                                          :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            189:O=C1OC=CO1                                                                                                                                                                                             :      1.8666:      1.9630:      5.9101:     -3.9471:      0.0000:    YES   
*:            222:N=C1NC=CS1                                                                                                                                                                                             :      3.2161:      7.9830:      7.4020:      0.5810:      0.0000:    YES   
*:            226:NC1=NC(=NC(=N1)S)S                                                                                                                                                                                     :      5.9001:      4.6680:     10.3693:     -5.7013:      0.0001:    YES   
*:            242:OCCC#N                                                                                                                                                                                                 :      2.2896:      8.8300:      6.3777:      2.4523:      0.0000:    YES   
*:            244:NC(=O)C=C                                                                                                                                                                                              :      3.0904:      8.2290:      7.2630:      0.9660:      0.0000:    YES   
*:            250:OC(=O)CNC(S)=S                                                                                                                                                                                         :      3.5845:      7.5820:      7.8093:     -0.2273:      0.0000:    YES   
*:            256:S=C1NCCS1                                                                                                                                                                                              :      1.4535:      4.6310:      5.4533:     -0.8223:      0.0001:    YES   
*:            297:CCC1=NN=NN1                                                                                                                                                                                            :      3.6619:      6.0480:      7.8948:     -1.8468:      0.0000:    YES   
*:            306:CCC=O                                                                                                                                                                                                  :      0.0995:      4.0450:      3.9565:      0.0885:      0.0000:    YES   
*:            312:CCOC(S)=S                                                                                                                                                                                              :     -0.7649:      4.5850:      3.0009:      1.5841:      0.0000:    YES   
*:            314:CCOC=O                                                                                                                                                                                                 :      0.6899:      3.4960:      4.6092:     -1.1132:      0.0000:    YES   
*:            323:C1OCOCO1                                                                                                                                                                                               :      1.7448:      6.7060:      5.7755:      0.9305:      0.0000:    YES   
*:            331:OC(=O)CCS(O)(=O)=O                                                                                                                                                                                     :      6.6563:     12.9070:     11.2053:      1.7017:      0.0000:    YES   
*:            355:N[CH](CS)C(O)=O                                                                                                                                                                                        :      4.5115:     10.2760:      8.8341:      1.4419:      0.0000:    YES   
*:            383:CCC(=O)NN                                                                                                                                                                                              :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            385:NC(=O)NCCS                                                                                                                                                                                             :      5.9494:     10.4240:     10.4238:      0.0002:      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   
*:            413:COCCO                                                                                                                                                                                                  :      1.0201:      7.3780:      4.9743:      2.4037:      0.0000:    YES   
*:            422:CS(=O)(=O)CS(C)(=O)=O                                                                                                                                                                                  :      5.3139:      9.2770:      9.7212:     -0.4442:      0.0000:    YES   
*:            425:CCNC                                                                                                                                                                                                   :      2.5797:      4.6560:      6.6984:     -2.0424:      0.0000:    YES   
*:            453:CCN(CC)[N+]([O-])=O                                                                                                                                                                                    :      2.9985:      5.2490:      7.1614:     -1.9124:      0.0000:    YES   
*:            473:CC(C)(C)O                                                                                                                                                                                              :      1.3146:      5.0000:      5.2998:     -0.2998:      0.0000:    YES   
*:            476:CSCCCO                                                                                                                                                                                                 :      1.3279:      7.2960:      5.3145:      1.9815:      0.0000:    YES   
*:            482:CCOCCO                                                                                                                                                                                                 :      0.8741:      7.2550:      4.8128:      2.4422:      0.0000:    YES   
*:            491:CCCCS(O)(=O)=O                                                                                                                                                                                         :      4.4835:      7.5300:      8.8031:     -1.2731:      0.0000:    YES   
*:            508:CC(CS)CS                                                                                                                                                                                               :      0.5776:      3.6640:      4.4851:     -0.8211:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                 :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            662:NS(=O)(=O)C1=CC=CS1                                                                                                                                                                                    :      3.4332:      6.6400:      7.6420:     -1.0020:      0.0001:    YES   
*:            718:C[CH](C#N)C(N)=O                                                                                                                                                                                       :      4.4940:     11.2100:      8.8147:      2.3953:      0.0001:    YES   
*:            730:OC1=C2CSC[N+]2=NO1                                                                                                                                                                                     :     11.3677:     15.6990:     16.4138:     -0.7148:      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   
*:            854:OC(=O)CNCC(O)=O                                                                                                                                                                                        :      7.4623:     12.4370:     12.0963:      0.3407:      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   
*:            917:CCCC1=NN=NN1                                                                                                                                                                                           :      3.5158:      5.9240:      7.7334:     -1.8094:      0.0000:    YES   
*:            927:NC(=S)NN=CC=NNC(N)=S                                                                                                                                                                                   :      7.4965:     11.4920:     12.1341:     -0.6421:      0.0001:    YES   
*:            945:CC1OCCO1                                                                                                                                                                                               :      1.0085:      4.5290:      4.9614:     -0.4324:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                                                                                       :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1034:CCOC(=O)CON                                                                                                                                                                                            :      3.6651:      7.3050:      7.8984:     -0.5934:      0.0001:    YES   
*:           1039:OCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                :      4.4591:     11.3170:      8.7761:      2.5409:      0.0000:    YES   
*:           1045:CN1CSCSC1                                                                                                                                                                                              :      3.5850:      3.5200:      7.8098:     -4.2898:      0.0000:    YES   
*:           1047:CN1CNC(=O)NC1                                                                                                                                                                                          :      8.2208:      7.5380:     12.9349:     -5.3969:      0.0000:    YES   
*:           1055:CCOC(=O)NNC(N)=O                                                                                                                                                                                       :      8.3047:     13.6350:     13.0276:      0.6074:      0.0000:    YES   
*:           1071:CC(CC(C)=NO)=NO                                                                                                                                                                                        :      4.3194:      9.0830:      8.6217:      0.4613:      0.0001:    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   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                            :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                                                                           :      6.0525:     14.0990:     10.5377:      3.5613:      0.0000:    YES   
*:           1248:NCCN1CCNC1=O                                                                                                                                                                                           :      7.2476:     12.6330:     11.8589:      0.7741:      0.0000:    YES   
*:           1255:COC(=O)NCCSC(N)=N                                                                                                                                                                                      :      7.4588:     14.4200:     12.0924:      2.3276:      0.0000:    YES   
*:           1256:NNC(=O)CC[CH](N)C(O)=O                                                                                                                                                                                 :      9.2453:     17.9000:     14.0674:      3.8326:      0.0000:    YES   
*:           1271:CCOC(=N)N(C)C                                                                                                                                                                                          :      3.2117:      7.7700:      7.3972:      0.3728:      0.0000:    YES   
*:           1292:CS(=O)(=O)N(CCCN(N=O)S(C)(=O)=O)N=O                                                                                                                                                                    :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1308:CC(C)(CO)CO                                                                                                                                                                                            :      1.7588:      6.5140:      5.7910:      0.7230:      0.0000:    YES   
*:           1315:CC(C)CCS(O)(=O)=O                                                                                                                                                                                      :      4.2790:      7.4080:      8.5770:     -1.1690:      0.0000:    YES   
*:           1323:CCS(=O)(=O)CS(=O)(=O)CC                                                                                                                                                                                :      5.8241:      9.0310:     10.2852:     -1.2542:      0.0001:    YES   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                                                                              :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1331:CCC(C)(C)N                                                                                                                                                                                             :      0.9456:      4.6290:      4.8919:     -0.2629:      0.0000:    YES   
*:           1374:CC(C)CNC(=N)NN(O)O                                                                                                                                                                                     :     11.4934:     17.6970:     16.5529:      1.1441:      0.0000:    YES   
*:           1376:N#CC1=CC=CO1                                                                                                                                                                                           :      2.7994:      4.2850:      6.9413:     -2.6563:      0.0001:    YES   
*:           1381:OC1=NC(=C(C=N1)C#N)O                                                                                                                                                                                   :      7.4110:     15.5160:     12.0396:      3.4764:      0.0001:    YES   
*:           1400:OC1=C(C=NC=C1)[N+]([O-])=O                                                                                                                                                                             :      3.8567:      8.0390:      8.1102:     -0.0712:      0.0000:    YES   
*:           1406:ON=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                            :      5.3978:      8.8510:      9.8140:     -0.9630:      0.0001:    YES   
*:           1407:OC(=O)C1=C(O)N=C(O)N=C1                                                                                                                                                                                :      9.0933:     15.0960:     13.8995:      1.1965:      0.0000:    YES   
*:           1416:OC1=C2C=NNC2=NC=N1                                                                                                                                                                                     :      6.8205:     13.6930:     11.3868:      2.3062:      0.0001:    YES   
*:           1421:OC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                  :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1428:OC1=C2NC(=S)NC2=NC(=N1)S                                                                                                                                                                               :      7.6712:     13.3330:     12.3273:      1.0057:      0.0001:    YES   
*:           1434:OC1=C2NC(=O)NC2=NC=N1                                                                                                                                                                                  :      9.4180:     16.5470:     14.2584:      2.2886:      0.0001:    YES   
*:           1435:CN1C=NC(=C1C#N)[N+]([O-])=O                                                                                                                                                                            :      7.0392:      8.5160:     11.6286:     -3.1126:      0.0001:    YES   
*:           1460:OC(=O)C1=CC=CS1                                                                                                                                                                                        :      3.0857:      7.2300:      7.2578:     -0.0278:      0.0000:    YES   
*:           1472:[O-][N+]1=CC=CC=C1S                                                                                                                                                                                    :      1.0668:      9.5750:      5.0259:      4.5491:      0.0000:    YES   
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                                                                                       :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1491:OS(=O)(=O)C1=CC=[N+]([O-])C=C1                                                                                                                                                                         :      4.4086:     16.4830:      8.7204:      7.7626:      0.0001:    YES   
*:           1530:NC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                  :      8.5483:     12.5850:     13.2969:     -0.7119:      0.0001:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                                                                                  :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1537:CC(=C)C#C                                                                                                                                                                                              :      0.0946:      1.5190:      3.9510:     -2.4320:      0.0000:    YES   
*:           1561:CC1=CC(=NC(=N1)O)O                                                                                                                                                                                     :      6.7488:     13.4570:     11.3075:      2.1495:      0.0000:    YES   
*:           1566:NNC(=O)C1=CC=CO1                                                                                                                                                                                       :      5.8231:     11.0350:     10.2841:      0.7509:      0.0000:    YES   
*:           1572:NS(=O)(=O)C1=CC=CN=C1                                                                                                                                                                                  :      3.8812:      9.2570:      8.1373:      1.1197:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                               :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1616:NC1=C2NC=NC2=C(N)N=N1                                                                                                                                                                                  :      9.9425:     16.6130:     14.8382:      1.7748:      0.0001:    YES   
*:           1623:COC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                 :      8.9555:     10.2700:     13.7471:     -3.4771:      0.0001:    YES   
*:           1625:NC1=NC(=C2NC(=S)NC2=N1)N                                                                                                                                                                               :     10.2328:     13.2810:     15.1592:     -1.8782:      0.0001:    YES   
*:           1678:N[N]1=CC=CC=C1                                                                                                                                                                                         :      1.4216:      8.0190:      5.4181:      2.6009:      0.0000:    YES   
*:           1711:NC(=O)NNC1(O)C(=O)NC(=O)NC1=O                                                                                                                                                                          :     18.1125:     24.6840:     23.8705:      0.8135:      0.0001:    YES   
*:           1722:N#CN1CCCC1                                                                                                                                                                                             :      3.2105:      3.9070:      7.3958:     -3.4888:      0.0001:    YES   
*:           1723:CN1N=C(C)CC1=O                                                                                                                                                                                         :      2.9246:      7.4160:      7.0798:      0.3362:      0.0000:    YES   
*:           1736:NC(=O)CC(=C)C(N)=O                                                                                                                                                                                     :      5.4703:     11.6540:      9.8941:      1.7599:      0.0000:    YES   
*:           1738:C[CH]1CC(=O)NC(=O)N1                                                                                                                                                                                   :      5.9218:      9.8570:     10.3933:     -0.5363:      0.0000:    YES   
*:           1749:C[CH]1CNC(=S)SSC(=S)N1                                                                                                                                                                                 :      2.2400:      5.4880:      6.3229:     -0.8349:      0.0001:    YES   
*:           1761:CSC1=NC(=CC(=N1)N)N                                                                                                                                                                                    :      7.2116:     12.3840:     11.8191:      0.5649:      0.0000:    YES   
*:           1780:CC(C)=CC(O)=O                                                                                                                                                                                          :      2.6844:      6.1490:      6.8142:     -0.6652:      0.0000:    YES   
*:           1784:COC(=O)C(C)=C                                                                                                                                                                                          :      1.5367:      3.8390:      5.5453:     -1.7063:      0.0000:    YES   
*:           1805:CC1=CCS(=O)(=O)C1                                                                                                                                                                                      :      3.1382:      5.1750:      7.3158:     -2.1408:      0.0000:    YES   
*:           1811:CO12CC1OC(=O)C2                                                                                                                                                                                        :      2.9917:      8.4750:      7.1539:      1.3211:      0.0000:    YES   
*:           1842:CON=C(C)C(C)=O                                                                                                                                                                                         :      1.6475:      4.5970:      5.6679:     -1.0709:      0.0001:    YES   
*:           1843:O=CN1CCOCC1                                                                                                                                                                                            :      2.3738:      9.2960:      6.4708:      2.8252:      0.0000:    YES   
*:           1844:CC(=O)C(N)C(C)=O                                                                                                                                                                                       :      3.2233:     10.1650:      7.4100:      2.7550:      0.0000:    YES   
*:           1852:CN(C)C(=S)SCC(O)=O                                                                                                                                                                                     :      4.2968:      9.0610:      8.5967:      0.4643:      0.0000:    YES   
*:           1859:CCOC(=O)CC(N)=O                                                                                                                                                                                        :      3.8721:     10.4510:      8.1272:      2.3238:      0.0000:    YES   
*:           1861:O[CH]1CN[CH](C1)C(O)=O                                                                                                                                                                                 :      6.0130:     13.1540:     10.4941:      2.6599:      0.0000:    YES   
*:           1867:CC(=O)OC[CH](N)C(O)=O                                                                                                                                                                                  :      7.1908:     11.4500:     11.7961:     -0.3461:      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   
*:           1911:C=CCN(CC=C)N=O                                                                                                                                                                                         :      3.5243:      5.4500:      7.7427:     -2.2927:      0.0000:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                                                                                      :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           1935:NC(=O)C1=C(N)N(CCO)N=C1                                                                                                                                                                                :      9.8187:     18.2560:     14.7013:      3.5547:      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   
*:           1981:CCCC(=O)C(C)=O                                                                                                                                                                                         :      0.9538:      6.4580:      4.9010:      1.5570:      0.0000:    YES   
*:           2024:CCOC(=O)C(=O)OCC                                                                                                                                                                                       :      3.9118:      5.3620:      8.1711:     -2.8091:      0.0000:    YES   
*:           2037:OC(=O)CCSSCCC(O)=O                                                                                                                                                                                     :      5.4433:     12.9280:      9.8642:      3.0638:      0.0000:    YES   
*:           2043:OC[CH]1C[C](O)(CO)C(=O)O1                                                                                                                                                                              :      6.7359:      7.4240:     11.2932:     -3.8692:      0.0000:    YES   
*:           2063:CC(C)(C)CC#N                                                                                                                                                                                           :      1.1442:      4.0230:      5.1115:     -1.0885:      0.0001:    YES   
*:           2077:OC[CH](C=C)N1CC1                                                                                                                                                                                       :      1.6847:      8.9870:      5.7090:      3.2780:      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   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                                                    :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2161:CC(C)CC=C                                                                                                                                                                                              :     -0.5506:      0.4450:      3.2378:     -2.7928:      0.0000:    YES   
*:           2163:CC1CCCC1                                                                                                                                                                                               :     -0.7773:      0.5930:      2.9872:     -2.3942:      0.0000:    YES   
*:           2186:OCCNC(=S)C(=S)NCCO                                                                                                                                                                                     :      4.0288:     14.3170:      8.3005:      6.0165:      0.0001:    YES   
*:           2196:[O-][N+](=O)CCCCCC[N+]([O-])=O                                                                                                                                                                         :      1.8657:      7.0030:      5.9091:      1.0939:      0.0000:    YES   
*:           2222:C1N2CN3CN1CN(C2)C3                                                                                                                                                                                     :      9.1779:      0.7880:     13.9930:    -13.2050:      0.0001:    YES   
*:           2232:CC(C)COC=C                                                                                                                                                                                             :      0.0398:      1.8730:      3.8905:     -2.0175:      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   
*:           2275:CCC(C)(C)C(O)=O                                                                                                                                                                                        :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2307:CCC(=O)C(OC)OC                                                                                                                                                                                         :      3.5646:      6.4950:      7.7873:     -1.2923:      0.0000:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                                                                          :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           2325:CC(C)COC(=O)CS(O)(=O)=O                                                                                                                                                                                :      5.9870:     10.1540:     10.4653:     -0.3113:      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   
*:           2393:CCOC(=O)C(C)(C)N                                                                                                                                                                                       :      2.6536:      6.0750:      6.7802:     -0.7052:      0.0000:    YES   
*:           2406:CCSCC[CH](N)C(O)=O                                                                                                                                                                                     :      5.2598:     10.5510:      9.6614:      0.8896:      0.0000:    YES   
*:           2469:N[CH]1CCCC[CH]1N                                                                                                                                                                                       :      1.2506:      8.8480:      5.2291:      3.6189:      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   
*:           2542:CC(C)OC[CH](O)CO                                                                                                                                                                                       :      3.8422:      8.4460:      8.0942:      0.3518:      0.0000:    YES   
*:           2556:CS(=O)(=O)OCCCCOS(C)(=O)=O                                                                                                                                                                             :      6.5970:      9.2870:     11.1397:     -1.8527:      0.0001:    YES   
*:           2574:CN(C)C(C)(C)C                                                                                                                                                                                          :      1.7734:      4.0690:      5.8070:     -1.7380:      0.0000:    YES   
*:           2583:CC(C)[CH](O)[CH](C)N                                                                                                                                                                                   :      3.1778:      8.9430:      7.3596:      1.5834:      0.0000:    YES   
*:           2593:CC(C)N(C)CCO                                                                                                                                                                                           :      2.0566:      8.5060:      6.1202:      2.3858:      0.0000:    YES   
*:           2606:NC[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                       :     11.7653:     14.6900:     16.8534:     -2.1634:      0.0001:    YES   
*:           2642:OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                 :      4.1481:      7.5590:      8.4323:     -0.8733:      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   
*:           2663:OC(=O)C1=COC(=O)C=C1                                                                                                                                                                                   :      3.9275:      8.8420:      8.1885:      0.6535:      0.0000:    YES   
*:           2666:OC(=O)C1=CC=C(O1)C(O)=O                                                                                                                                                                                :      7.2490:     11.6620:     11.8605:     -0.1985:      0.0000:    YES   
*:           2673:OC(=O)C1=CC=NC=C1                                                                                                                                                                                      :      3.5337:      9.8480:      7.7531:      2.0949:      0.0000:    YES   
*:           2707:OC1=C2N=CNC2=CC=N1                                                                                                                                                                                     :      5.7400:     13.3020:     10.1923:      3.1097:      0.0000:    YES   
*:           2762:CC1=CC(=CC=[N+]1[O-])[N+]([O-])=O                                                                                                                                                                      :      2.3011:     12.5130:      6.3905:      6.1225:      0.0001:    YES   
*:           2773:OC(=O)CC1=C(NC=N1)C(O)=O                                                                                                                                                                               :      8.3244:     15.2080:     13.0494:      2.1586:      0.0000:    YES   
*:           2777:NS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                    :      3.9949:      8.7770:      8.2630:      0.5140:      0.0001:    YES   
*:           2815:CN1C=NC2=C(O)N=C(O)N=C12                                                                                                                                                                               :     10.8794:     16.3380:     15.8740:      0.4640:      0.0001:    YES   
*:           2824:CSC1=NC2=C(O)N=C(O)N=C2N1                                                                                                                                                                              :     11.4347:     19.2030:     16.4880:      2.7150:      0.0001:    YES   
*:           2848:CC1=NC2=C(N)N=CN=C2S1                                                                                                                                                                                  :      6.9760:     13.1020:     11.5587:      1.5433:      0.0001:    YES   
*:           2870:OC1=CC(=C(O)C=C1)O                                                                                                                                                                                     :      5.8479:     14.2170:     10.3115:      3.9055:      0.0000:    YES   
*:           2877:OCC1=CC=C(O1)C=O                                                                                                                                                                                       :      3.4162:      9.2670:      7.6233:      1.6437:      0.0000:    YES   
*:           2900:CC1=CC=NC=C1                                                                                                                                                                                           :      1.5069:      5.1090:      5.5124:     -0.4034:      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   
*:           2926:NC1=CC(=CC(=C1)O)O                                                                                                                                                                                     :      7.0526:     13.6860:     11.6434:      2.0426:      0.0000:    YES   
*:           2935:C=CCOC(=O)OCC#N                                                                                                                                                                                        :      4.7871:      2.6520:      9.1388:     -6.4868:      0.0001:    YES   
*:           2942:OC(=O)CCC(=O)CSC#N                                                                                                                                                                                     :      5.4231:     12.5360:      9.8420:      2.6940:      0.0001:    YES   
*:           2943:NS(=O)(=O)C1=CC=C(O)C=C1                                                                                                                                                                               :      5.0361:     10.3580:      9.4140:      0.9440:      0.0001:    YES   
*:           2962:ONC(=N)C1=CC=CN=C1                                                                                                                                                                                     :      6.1255:     13.3180:     10.6184:      2.6996:      0.0001:    YES   
*:           2975:NC1=CC=C(C=C1N)[N+]([O-])=O                                                                                                                                                                            :      5.1584:     11.5770:      9.5493:      2.0277:      0.0001:    YES   
*:           2993:CC1=CC(=O)N(NC(N)=O)C1=O                                                                                                                                                                               :     10.2509:     17.5580:     15.1792:      2.3788:      0.0000:    YES   
*:           3001:CN1C=NC(=C1SCC(O)=O)[N+]([O-])=O                                                                                                                                                                       :      9.0369:     13.1640:     13.8371:     -0.6731:      0.0001:    YES   
*:           3002:NC(=N)SC1=CC=CC=N1                                                                                                                                                                                     :      4.1043:     10.6070:      8.3839:      2.2231:      0.0000:    YES   
*:           3006:CC1=NC(=C2C=NNC2=N1)N                                                                                                                                                                                  :      7.9655:     13.1190:     12.6526:      0.4664:      0.0001:    YES   
*:           3030:CS(=O)(=O)C1=NC(=C2N=CNC2=N1)N                                                                                                                                                                         :     11.4367:     15.1990:     16.4902:     -1.2912:      0.0001:    YES   
*:           3049:NC1=CC(=CC=C1)N                                                                                                                                                                                        :      4.2607:      9.1720:      8.5568:      0.6152:      0.0000:    YES   
*:           3089:CC1=C(CO)C(=NC(=N1)O)O                                                                                                                                                                                 :      8.1096:     17.8510:     12.8120:      5.0390:      0.0000:    YES   
*:           3092:CC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                 :      7.7077:     11.5930:     12.3677:     -0.7747:      0.0000:    YES   
*:           3117:CC(C)=C1NC(=S)NC1=S                                                                                                                                                                                    :      2.5818:      5.9630:      6.7008:     -0.7378:      0.0001:    YES   
*:           3123:O=NN(CCC#N)CCC#N                                                                                                                                                                                       :      6.5439:     12.2050:     11.0810:      1.1240:      0.0001:    YES   
*:           3131:NNC(=O)C1=CC=C(O1)C(=O)NN                                                                                                                                                                              :     11.6220:     16.6000:     16.6950:     -0.0950:      0.0000:    YES   
*:           3145:CNC1=C2N=NN(C)C2=NC=N1                                                                                                                                                                                 :      8.6540:     11.8790:     13.4138:     -1.5348:      0.0001:    YES   
*:           3186:CCC(=CC(O)=O)C(O)=O                                                                                                                                                                                    :      6.3424:     11.5510:     10.8583:      0.6927:      0.0000:    YES   
*:           3205:CCN1C=CC=C1                                                                                                                                                                                            :      1.7631:      3.5900:      5.7957:     -2.2057:      0.0000:    YES   
*:           3206:C=CCOCCC#N                                                                                                                                                                                             :      1.9580:      6.2060:      6.0112:      0.1948:      0.0001:    YES   
*:           3225:CCCOC(=O)CSC#N                                                                                                                                                                                         :      3.9867:      6.7350:      8.2539:     -1.5189:      0.0001:    YES   
*:           3232:OCCN1C(=O)CCC1=O                                                                                                                                                                                       :      4.3347:     11.5690:      8.6387:      2.9303:      0.0000:    YES   
*:           3255:CCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                   :      7.2885:      9.2420:     11.9041:     -2.6621:      0.0000:    YES   
*:           3287:ON(O)NC(=N)NN=CC1=CC=CO1                                                                                                                                                                               :     12.9097:     19.0730:     18.1186:      0.9544:      0.0001:    YES   
*:           3289:NNC(=S)NN=CC1=CC=CN1                                                                                                                                                                                   :      7.3890:     12.6200:     12.0153:      0.6047:      0.0001:    YES   
*:           3305:COC1=C(N)C=C(N)C=C1                                                                                                                                                                                    :      5.0171:     10.4000:      9.3930:      1.0070:      0.0000:    YES   
*:           3312:CC(=O)C1=C(C)NN=C1C                                                                                                                                                                                    :      4.0655:      8.0870:      8.3411:     -0.2541:      0.0000:    YES   
*:           3330:NCC1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                              :      6.5971:     10.3200:     11.1398:     -0.8198:      0.0000:    YES   
*:           3356:OC(=O)CN1CSC(=S)N(C1)CC(O)=O                                                                                                                                                                           :      8.6719:     10.2030:     13.4336:     -3.2306:      0.0001:    YES   
*:           3365:NC1=NC(=C2CCCC2=N1)N                                                                                                                                                                                   :      6.5008:      9.0350:     11.0333:     -1.9983:      0.0001:    YES   
*:           3375:CC(=NNC(N)=S)C1=CC=CN1                                                                                                                                                                                 :      6.1993:     10.1180:     10.7000:     -0.5820:      0.0001:    YES   
*:           3404:CC=CC(=O)OCC=C                                                                                                                                                                                         :      2.4702:      3.7210:      6.5774:     -2.8564:      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   
*:           3451:CC1=CC=CC=[N+]1C                                                                                                                                                                                       :      7.3697:      9.7800:     11.9940:     -2.2140:      0.0000:    YES   
*:           3454:CCN(C)C1=CC=CO1                                                                                                                                                                                        :      3.1364:      3.9470:      7.3139:     -3.3669:      0.0000:    YES   
*:           3479:CC1=N[CH](C(O)=O)C(C)(C)S1                                                                                                                                                                             :      4.4465:      8.1010:      8.7623:     -0.6613:      0.0001:    YES   
*:           3526:C[CH]1CCC=CC1                                                                                                                                                                                          :     -0.7823:      1.0560:      2.9817:     -1.9257:      0.0000:    YES   
*:           3535:C1CN(CCO1)C2=NCCS2                                                                                                                                                                                     :      4.9847:     10.1110:      9.3573:      0.7537:      0.0001:    YES   
*:           3546:COC(=O)CCNC(=O)N1CC1                                                                                                                                                                                   :      6.7238:     11.2690:     11.2799:     -0.0109:      0.0000:    YES   
*:           3549:COC(OC)[C]1(C)NC(=O)NC1=O                                                                                                                                                                              :      8.5291:     11.7210:     13.2757:     -1.5547:      0.0000:    YES   
*:           3580:C1CC[CH]2OC[CH]2C1                                                                                                                                                                                     :      0.6656:      4.0600:      4.5824:     -0.5224:      0.0000:    YES   
*:           3581:CC(=O)C1CCCC1                                                                                                                                                                                          :      0.3404:      4.1680:      4.2228:     -0.0548:      0.0000:    YES   
*:           3586:OC(=O)C1CCCCC1                                                                                                                                                                                         :      1.1035:      6.0020:      5.0664:      0.9356:      0.0000:    YES   
*:           3615:CCOC(=O)[CH](O)C=CC                                                                                                                                                                                    :      3.7323:      4.1270:      7.9727:     -3.8457:      0.0000:    YES   
*:           3619:COC(=O)[CH]1CC[CH](O)C1                                                                                                                                                                                :      3.2415:      8.0570:      7.4301:      0.6269:      0.0000:    YES   
*:           3642:O[CH]1CC(O)(C[CH](O)C1O)C(O)=O                                                                                                                                                                         :      9.9266:     11.1200:     14.8206:     -3.7006:      0.0000:    YES   
*:           3644:OC1[CH](O)[CH](O)C2(CO2)[CH](O)[CH]1O                                                                                                                                                                  :     10.1326:     13.8450:     15.0485:     -1.2035:      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   
*:           3659:C[CH]1CCC(CC1)=NO                                                                                                                                                                                      :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3667:C[CH](O)C(=O)NCC(C)=C                                                                                                                                                                                  :      5.5454:      7.9790:      9.9771:     -1.9981:      0.0000:    YES   
*:           3671:OC(=O)CN1CCCCC1                                                                                                                                                                                        :      3.0854:      8.2530:      7.2575:      0.9955:      0.0000:    YES   
*:           3696:OC(=O)CCN1CCOCC1                                                                                                                                                                                       :      3.6757:     11.6070:      7.9101:      3.6969:      0.0000:    YES   
*:           3700:CC(C[CH]1CCS(=O)(=O)C1)=NO                                                                                                                                                                             :      4.7447:      9.1660:      9.0920:      0.0740:      0.0001:    YES   
*:           3708:N[CH](CCCC(O)=O)CC(O)=O                                                                                                                                                                                :      7.2069:     14.8860:     11.8140:      3.0720:      0.0000:    YES   
*:           3717:CCCCCCSC#N                                                                                                                                                                                             :      1.9866:      3.7420:      6.0427:     -2.3007:      0.0001:    YES   
*:           3729:CN1CSC(=S)NCCNC(=S)SC1                                                                                                                                                                                 :      5.9013:      5.7350:     10.3706:     -4.6356:      0.0001:    YES   
*:           3749:CCN(CN(CC)C=O)C=O                                                                                                                                                                                      :      5.7284:      7.1850:     10.1794:     -2.9944:      0.0000:    YES   
*:           3758:OCCN1CSC(=S)N(CCO)C1                                                                                                                                                                                   :      5.4614:      8.1740:      9.8842:     -1.7102:      0.0001:    YES   
*:           3762:CCOC(=O)CC[CH](N)C(N)=O                                                                                                                                                                                :      5.5652:     12.8930:      9.9991:      2.8939:      0.0000:    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   
*:           3770:CCCCN1CCNC1=S                                                                                                                                                                                          :      3.5866:      5.7640:      7.8116:     -2.0476:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                                                         :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3813:CCC(CC)OC(C)=O                                                                                                                                                                                         :      1.0509:      3.2640:      5.0083:     -1.7443:      0.0000:    YES   
*:           3826:CC(C)SCCCC(O)=O                                                                                                                                                                                        :      2.5504:      7.7400:      6.6661:      1.0739:      0.0000:    YES   
*:           3828:CCC[CH](C)OCC(O)=O                                                                                                                                                                                     :      3.4531:      6.8510:      7.6640:     -0.8130:      0.0000:    YES   
*:           3834:CCOCC(=O)COCC                                                                                                                                                                                          :      1.5270:      6.2220:      5.5346:      0.6874:      0.0000:    YES   
*:           3872:CC1CCC(N)CC1                                                                                                                                                                                           :      1.2001:      4.7380:      5.1732:     -0.4352:      0.0000:    YES   
*:           3877:CCCCCCC(N)=O                                                                                                                                                                                           :      1.7259:      7.3360:      5.7546:      1.5814:      0.0000:    YES   
*:           3894:CC(C)NC(=O)C(C)C                                                                                                                                                                                       :      2.7768:      7.1170:      6.9164:      0.2006:      0.0000:    YES   
*:           3927:CSCCCC[CH](N)C(O)=O                                                                                                                                                                                    :      5.1138:     10.4280:      9.4999:      0.9281:      0.0000:    YES   
*:           3930:CCOC(=O)[CH](N)CCSC                                                                                                                                                                                    :      4.1388:      8.0470:      8.4221:     -0.3751:      0.0000:    YES   
*:           3948:CCCCCCSC(N)=S                                                                                                                                                                                          :      1.2818:      4.0000:      5.2636:     -1.2636:      0.0000:    YES   
*:           3953:CCC(C)(C)NC(=O)NC(N)=O                                                                                                                                                                                 :      8.1403:     11.8600:     12.8459:     -0.9859:      0.0000:    YES   
*:           3970:CN1CCN(CCO)CC1                                                                                                                                                                                         :      5.1129:     12.2880:      9.4989:      2.7891:      0.0000:    YES   
*:           3988:ON(O)NC(=N)NC1CCCCC1                                                                                                                                                                                   :     10.9065:     17.8070:     15.9040:      1.9030:      0.0001:    YES   
*:           4001:CCC(O)(CC)CC                                                                                                                                                                                           :      1.6787:      4.6310:      5.7024:     -1.0714:      0.0000:    YES   
*:           4004:CC[CH](C)C(C)(C)O                                                                                                                                                                                      :      0.6798:      4.6310:      4.5980:      0.0330:      0.0000:    YES   
*:           4018:CCOS(=O)(=O)CC(C)(C)C                                                                                                                                                                                  :      2.5190:      4.7800:      6.6314:     -1.8514:      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   
*:           4049:CCCCN(C)CCO                                                                                                                                                                                            :      2.3346:      8.3820:      6.4275:      1.9545:      0.0000:    YES   
*:           4054:CC(=O)SCC[N+](C)(C)C                                                                                                                                                                                   :      7.4460:     15.5290:     12.0783:      3.4507:      0.0000:    YES   
*:           4066:NCNC1=NC(=NC(=N1)NCN)N(CN)CN                                                                                                                                                                           :     19.7993:     16.3380:     25.7352:     -9.3972:      0.0001:    YES   
*:           4087:[O-][N+](=O)C1=CC=CC(=C1)N=C=O                                                                                                                                                                         :      4.0673:      6.0370:      8.3431:     -2.3061:      0.0000:    YES   
*:           4108:O=C1NC2=CC=CC=C2O1                                                                                                                                                                                     :      4.2677:      7.4370:      8.5646:     -1.1276:      0.0000:    YES   
*:           4133:OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O                                                                                                                                                                       :      5.3511:     10.2520:      9.7623:      0.4897:      0.0000:    YES   
*:           4136:OC(=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                       :      5.3692:     10.2930:      9.7824:      0.5106:      0.0000:    YES   
*:           4137:OC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                                                                     :      6.2164:      9.8510:     10.7189:     -0.8679:      0.0000:    YES   
*:           4141:S=C=NC1=CC=CC=C1                                                                                                                                                                                       :      0.5846:      3.1070:      4.4928:     -1.3858:      0.0000:    YES   
*:           4153:[O-][N+](=O)C1=C(NC#N)C=CC=C1                                                                                                                                                                          :      7.0164:      5.8010:     11.6034:     -5.8024:      0.0001:    YES   
*:           4154:[O-][N+](=O)C1=CC2=C(C=C1)C=NN2                                                                                                                                                                        :      5.1337:      8.8480:      9.5220:     -0.6740:      0.0001:    YES   
*:           4172:N#CCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                 :      8.9158:     13.0300:     13.7032:     -0.6732:      0.0001:    YES   
*:           4175:NC1=CC=CC(=C1)C#N                                                                                                                                                                                      :      4.4594:      7.7350:      8.7765:     -1.0415:      0.0001:    YES   
*:           4242:O=CC1=CC=CC=C1                                                                                                                                                                                         :      0.6127:      4.8730:      4.5239:      0.3491:      0.0000:    YES   
*:           4249:O=CC=CC1=CC=CO1                                                                                                                                                                                        :      1.3595:      5.7960:      5.3495:      0.4465:      0.0000:    YES   
*:           4261:OC(=O)C=CC1=CC=CO1                                                                                                                                                                                     :      2.9535:      7.8890:      7.1117:      0.7773:      0.0000:    YES   
*:           4268:OC(=O)C1=CC(=C(O)C=C1)O                                                                                                                                                                                :      6.9656:     14.9320:     11.5472:      3.3848:      0.0000:    YES   
*:           4289:C=CC1=CC=CC=N1                                                                                                                                                                                         :      0.7090:      5.4410:      4.6304:      0.8106:      0.0000:    YES   
*:           4293:NC(=O)C1=CC=CC=C1                                                                                                                                                                                      :      3.3243:      8.6560:      7.5216:      1.1344:      0.0000:    YES   
*:           4319:O=NOCC1=CC=CC=C1                                                                                                                                                                                       :      2.2033:      5.2770:      6.2823:     -1.0053:      0.0001:    YES   
*:           4324:NC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                :      8.0832:     11.2990:     12.7828:     -1.4838:      0.0000:    YES   
*:           4325:CC1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                                                                          :      4.1896:      5.1120:      8.4782:     -3.3662:      0.0000:    YES   
*:           4332:OCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                            :      2.3837:      9.0670:      6.4817:      2.5853:      0.0000:    YES   
*:           4346:ONC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                  :      7.1289:     13.1150:     11.7277:      1.3873:      0.0001:    YES   
*:           4369:CN1N=NC2=C1C=CC=C2                                                                                                                                                                                     :      4.4204:      5.5040:      8.7334:     -3.2294:      0.0000:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                              :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4424:NN=CC1=CC=CC=C1                                                                                                                                                                                        :      2.3470:      6.1280:      6.4411:     -0.3131:      0.0000:    YES   
*:           4428:NC1=CC=CC(=C1)NC=O                                                                                                                                                                                     :      5.5798:     11.5240:     10.0151:      1.5089:      0.0000:    YES   
*:           4436:CC1=C(C=NC=C1)C(N)=O                                                                                                                                                                                   :      4.4560:     11.4950:      8.7728:      2.7222:      0.0000:    YES   
*:           4496:NC(=S)CC1=CC=CC=N1                                                                                                                                                                                     :      1.2173:      9.1670:      5.1922:      3.9748:      0.0000:    YES   
*:           4512:CC1=NC2=C(CNC(=O)N2)C=N1                                                                                                                                                                               :      8.1607:     13.0140:     12.8684:      0.1456:      0.0001:    YES   
*:           4575:CN1C(=O)N(C)C2=C(N=C(NN=O)N2)C1=O                                                                                                                                                                      :     13.0274:     16.1350:     18.2487:     -2.1137:      0.0001:    YES   
*:           4589:CC1=CC(=CC(=C1)O)O                                                                                                                                                                                     :      5.0259:     10.1910:      9.4028:      0.7882:      0.0000:    YES   
*:           4597:CS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                  :      3.4046:      5.9030:      7.6104:     -1.7074:      0.0000:    YES   
*:           4672:NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                 :      2.4082:      6.7670:      6.5088:      0.2582:      0.0001:    YES   
*:           4708:CN(CC1=CC=NC=C1)N=O                                                                                                                                                                                    :      5.6083:      9.6640:     10.0467:     -0.3827:      0.0000:    YES   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                                                 :      5.2314:      7.6900:      9.6300:     -1.9400:      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   
*:           4797:CCOC(CC)=C(C#N)C#N                                                                                                                                                                                     :      4.1627:      7.1040:      8.4485:     -1.3445:      0.0001:    YES   
*:           4798:CC1=CC=C(C=N1)C(C)=NO                                                                                                                                                                                  :      2.8068:      9.1640:      6.9495:      2.2145:      0.0001:    YES   
*:           4844:OCCNC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                          :      5.1506:     10.7570:      9.5406:      1.2164:      0.0000:    YES   
*:           4846:COC1=CC(=C(C)C=C1N)[N+]([O-])=O                                                                                                                                                                        :      3.6046:      9.3100:      7.8316:      1.4784:      0.0001:    YES   
*:           4850:CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                         :      6.3160:     12.3150:     10.8291:      1.4859:      0.0001:    YES   
*:           4854:CCOC(=O)C1=C(O)N=C(SC)N=C1                                                                                                                                                                             :      6.4666:      8.4310:     10.9956:     -2.5646:      0.0000:    YES   
*:           4931:CC1=C(C)C=C(O)C=C1                                                                                                                                                                                     :      2.4573:      6.1660:      6.5631:     -0.3971:      0.0000:    YES   
*:           4939:COCC1=CC=CC=C1                                                                                                                                                                                         :      0.6242:      4.1570:      4.5366:     -0.3796:      0.0000:    YES   
*:           4962:CC1=C(O)C(=CC(=C1)O)C                                                                                                                                                                                  :      5.6237:     10.1490:     10.0637:      0.0853:      0.0000:    YES   
*:           4966:COC1=CC(=CC=C1O)CO                                                                                                                                                                                     :      3.5428:     11.8730:      7.7632:      4.1098:      0.0000:    YES   
*:           4987:SCCC1=CC=CC=C1                                                                                                                                                                                         :      0.6247:      3.5530:      4.5371:     -0.9841:      0.0000:    YES   
*:           5006:NCCC1=CC=CC=C1                                                                                                                                                                                         :      1.9145:      6.0900:      5.9631:      0.1269:      0.0000:    YES   
*:           5011:CC1=C(C)C=C(N)C=C1                                                                                                                                                                                     :      2.0988:      5.6350:      6.1668:     -0.5318:      0.0000:    YES   
*:           5014:N#C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                :      1.2731:      4.4880:      5.2540:     -0.7660:      0.0001:    YES   
*:           5057:CCOC(=O)C1=CNC=C1C                                                                                                                                                                                     :      4.9267:      7.0680:      9.2931:     -2.2251:      0.0000:    YES   
*:           5059:CCCOC(=O)N1C=CC=C1                                                                                                                                                                                     :      2.9596:      4.5930:      7.1184:     -2.5254:      0.0000:    YES   
*:           5067:CC1=CC(=C(C)C=C1)S(N)(=O)=O                                                                                                                                                                            :      4.5990:      6.2890:      8.9309:     -2.6419:      0.0000:    YES   
*:           5074:ON1C(=O)[CH]2CCCC[CH]2C1=O                                                                                                                                                                             :      4.4804:     10.1580:      8.7997:      1.3583:      0.0001:    YES   
*:           5091:CCOC(=O)[CH]1CN(C)C(=O)C1=O                                                                                                                                                                            :      5.6078:     12.5240:     10.0461:      2.4779:      0.0000:    YES   
*:           5104:NC1=CC2=C(NCCN2)C=C1                                                                                                                                                                                   :      7.2007:     12.2970:     11.8071:      0.4899:      0.0000:    YES   
*:           5105:NNC(=O)CCC1=CC=NC=C1                                                                                                                                                                                   :      6.0984:     14.1840:     10.5884:      3.5956:      0.0000:    YES   
*:           5111:CC1=CC=CC(=C1)NNC(N)=O                                                                                                                                                                                 :      7.5028:     12.0320:     12.1411:     -0.1091:      0.0000:    YES   
*:           5152:OCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                 :      9.2953:     17.0110:     14.1228:      2.8882:      0.0001:    YES   
*:           5156:CN1C(=O)N(C)C2=C(N(C)C(=N)N2)C1=O                                                                                                                                                                      :     11.3022:     13.8890:     16.3415:     -2.4525:      0.0001:    YES   
*:           5163:NC(=N)NC(=N)NC1=CC=C(C=C1)S(O)(=O)=O                                                                                                                                                                   :     14.1510:     22.3890:     19.4909:      2.8981:      0.0001:    YES   
*:           5175:CCC1=C(N)C=C(C)N=C1                                                                                                                                                                                    :      2.9142:      8.3950:      7.0683:      1.3267:      0.0000:    YES   
*:           5188:CC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                               :      9.7355:     16.0860:     14.6095:      1.4765:      0.0000:    YES   
*:           5195:O=C=NCCCCCCN=C=O                                                                                                                                                                                       :      2.7226:      4.3190:      6.8564:     -2.5374:      0.0000:    YES   
*:           5223:CCOC(=O)C(CCCC#N)=NO                                                                                                                                                                                   :      5.3884:      9.5670:      9.8036:     -0.2366:      0.0001:    YES   
*:           5232:ON1C(=O)N[CH]2CCCC[CH]2C1=O                                                                                                                                                                            :      6.2442:     11.7120:     10.7497:      0.9623:      0.0001:    YES   
*:           5262:CCN(CC)C1=C2N=NNC2=NC=N1                                                                                                                                                                               :      8.3619:     11.6520:     13.0909:     -1.4389:      0.0001:    YES   
*:           5267:CCCCN1N=NC2=C1N=C(N)N=C2O                                                                                                                                                                              :      9.0089:     12.2870:     13.8062:     -1.5192:      0.0001:    YES   
*:           5278:C[C](O)(C#C)C1CCC1                                                                                                                                                                                     :      1.6800:      5.9710:      5.7038:      0.2672:      0.0001:    YES   
*:           5285:CC1(C)CC(=CC(=C1)O)O                                                                                                                                                                                   :      4.3820:      4.9030:      8.6909:     -3.7879:      0.0000:    YES   
*:           5299:CC(=O)OC1=CCCCC1                                                                                                                                                                                       :      2.3044:      2.6540:      6.3941:     -3.7401:      0.0000:    YES   
*:           5301:CC(=C)COC(=O)C(C)=C                                                                                                                                                                                    :      1.4065:      3.5260:      5.4014:     -1.8754:      0.0000:    YES   
*:           5308:CC(=O)OC(C)=C(C)C(C)=O                                                                                                                                                                                 :      2.4766:      5.9170:      6.5844:     -0.6674:      0.0000:    YES   
*:           5310:CCC(=O)C(C)=C1OCCO1                                                                                                                                                                                    :      1.9960:      5.9830:      6.0531:     -0.0701:      0.0000:    YES   
*:           5311:COC(=O)C1CCC(=O)CC1                                                                                                                                                                                    :      2.0485:      6.9140:      6.1111:      0.8029:      0.0000:    YES   
*:           5317:C=CC(=O)OC[CH]1CCCO1                                                                                                                                                                                   :      2.6476:      6.8510:      6.7735:      0.0775:      0.0000:    YES   
*:           5319:CCCC[CH]1CC(=O)OC1=O                                                                                                                                                                                   :      2.7248:      4.3120:      6.8589:     -2.5469:      0.0000:    YES   
*:           5350:C1C=CC[N+]12CC=CC2                                                                                                                                                                                     :      6.8740:     12.9100:     11.4460:      1.4640:      0.0000:    YES   
*:           5361:C=COCCN1CCCC1=O                                                                                                                                                                                        :      2.8854:      8.4870:      7.0364:      1.4506:      0.0000:    YES   
*:           5365:COC(=O)C1=CCCN(C)C1                                                                                                                                                                                    :      3.8184:      7.3050:      8.0678:     -0.7628:      0.0000:    YES   
*:           5370:OCC1=CCN2CC[CH](O)[CH]12                                                                                                                                                                               :      5.4003:     10.3910:      9.8167:      0.5743:      0.0001:    YES   
*:           5398:NC(=O)[CH]1OCO[CH]2[CH](CO)OCO[CH]12                                                                                                                                                                   :      7.7420:     19.0300:     12.4056:      6.6244:      0.0001:    YES   
*:           5431:CNC1(CCCCC1)C#N                                                                                                                                                                                        :      4.2606:      7.9030:      8.5567:     -0.6537:      0.0001:    YES   
*:           5441:CC1(C)NC(=O)C(C)(C)NC1=O                                                                                                                                                                               :      6.4951:      8.2730:     11.0271:     -2.7541:      0.0000:    YES   
*:           5459:COC(OC)[C]1(C)NC(=O)N(C)C1=O                                                                                                                                                                           :      7.9590:     11.3800:     12.6455:     -1.2655:      0.0000:    YES   
*:           5486:CC(=O)C1CCCCC1                                                                                                                                                                                         :      0.1944:      4.0450:      4.0614:     -0.0164:      0.0000:    YES   
*:           5496:CC(C)(C)[C](C)(O)C#C                                                                                                                                                                                   :      1.9144:      5.6160:      5.9630:     -0.3470:      0.0001:    YES   
*:           5520:OC1[CH]2CCC[CH]1COC2                                                                                                                                                                                   :      0.8732:      8.3750:      4.8118:      3.5632:      0.0000:    YES   
*:           5559:CC(C)OC(=O)CCC(C)=O                                                                                                                                                                                    :      2.1686:      6.5590:      6.2440:      0.3150:      0.0000:    YES   
*:           5574:CCOC(=O)CCC(=O)OCC                                                                                                                                                                                     :      3.6197:      6.0100:      7.8482:     -1.8382:      0.0000:    YES   
*:           5583:CC(=O)OCCSCCOC(C)=O                                                                                                                                                                                    :      3.8616:      8.1050:      8.1156:     -0.0106:      0.0000:    YES   
*:           5588:COCOCCO[CH](C)C(=O)C=O                                                                                                                                                                                 :      3.1825:     10.5670:      7.3648:      3.2022:      0.0000:    YES   
*:           5591:OC[CH]1OCO[CH]2[CH](CO)OCO[CH]12                                                                                                                                                                       :      5.2554:     14.3760:      9.6565:      4.7195:      0.0001:    YES   
*:           5618:NC(=O)CC1CCCCC1                                                                                                                                                                                        :      2.0750:      7.5690:      6.1405:      1.4285:      0.0000:    YES   
*:           5627:CC[CH]1CS[CH](CC)C(=O)N1                                                                                                                                                                               :      2.0004:      9.4450:      6.0580:      3.3870:      0.0000:    YES   
*:           5642:CN(C)CCOC(=O)C(C)=C                                                                                                                                                                                    :      3.5875:      7.0200:      7.8126:     -0.7926:      0.0000:    YES   
*:           5645:C=COCCN1CCOCC1                                                                                                                                                                                         :      2.3725:      7.5870:      6.4693:      1.1177:      0.0000:    YES   
*:           5670:CCOC(=O)CNCC(=O)OCC                                                                                                                                                                                    :      6.5327:      7.1790:     11.0686:     -3.8896:      0.0000:    YES   
*:           5675:CCOC(=O)CNC(=O)OC(C)C                                                                                                                                                                                  :      6.4742:      8.0150:     11.0040:     -2.9890:      0.0000:    YES   
*:           5679:CCOC(=O)CNC(=O)OC[CH](C)O                                                                                                                                                                              :      8.0741:     12.4520:     12.7727:     -0.3207:      0.0000:    YES   
*:           5702:CCN(CC)CCCC#N                                                                                                                                                                                          :      3.2853:      7.3270:      7.4785:     -0.1515:      0.0001:    YES   
*:           5711:CC[CH]1CC[CH](C)N(C1)N=O                                                                                                                                                                               :      2.4777:      5.3040:      6.5857:     -1.2817:      0.0000:    YES   
*:           5772:C[CH]1CCCC[CH]1CO                                                                                                                                                                                      :     -0.1776:      5.0640:      3.6501:      1.4139:      0.0000:    YES   
*:           5788:CSC(=S)O[CH](C)CC(C)C                                                                                                                                                                                  :      1.1728:      4.6140:      5.1430:     -0.5290:      0.0000:    YES   
*:           5828:CCC(C)(C)SCCC(O)=O                                                                                                                                                                                     :      2.5187:      7.6180:      6.6310:      0.9870:      0.0000:    YES   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                                           :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5840:CC(C)(C)C[C](C)(O)C(O)=O                                                                                                                                                                               :      4.3315:      6.3300:      8.6352:     -2.3052:      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   
*:           5854:OC[CH](O)[CH]1OCO[CH]([CH](O)CO)[CH]1O                                                                                                                                                                 :      9.4934:     14.2210:     14.3418:     -0.1208:      0.0001:    YES   
*:           5862:CCCCN=CCCC                                                                                                                                                                                             :      0.3967:      1.5750:      4.2851:     -2.7101:      0.0000:    YES   
*:           5901:CN(C)[CH]1CCCC[CH]1O                                                                                                                                                                                   :      2.5731:      8.6140:      6.6911:      1.9229:      0.0000:    YES   
*:           5918:CCCCCCCOC(N)=O                                                                                                                                                                                         :      2.1702:      6.6640:      6.2458:      0.4182:      0.0000:    YES   
*:           5923:CC(C)C(=O)OCCN(C)C                                                                                                                                                                                     :      4.1961:      6.6930:      8.4855:     -1.7925:      0.0000:    YES   
*:           5974:CCCCCC[CH]1CS(=O)(=O)NN1                                                                                                                                                                               :      5.3727:      7.3300:      9.7862:     -2.4562:      0.0001:    YES   
*:           5988:CCCCOCCCC                                                                                                                                                                                              :     -0.4731:      2.3260:      3.3235:     -0.9975:      0.0000:    YES   
*:           5997:CCCCSCCCCO                                                                                                                                                                                             :      0.7438:      6.8040:      4.6687:      2.1353:      0.0000:    YES   
*:           6013:CCOCC[CH](O)COCC                                                                                                                                                                                       :      2.4609:      8.8180:      6.5671:      2.2509:      0.0000:    YES   
*:           6036:CC(C)(C)CC(C)(C)N                                                                                                                                                                                      :      0.5633:      4.2590:      4.4692:     -0.2102:      0.0000:    YES   
*:           6040:CCN(CC)CC[CH](C)O                                                                                                                                                                                      :      2.9669:      8.2590:      7.1265:      1.1325:      0.0000:    YES   
*:           6049:CCCCOCCOCCN                                                                                                                                                                                            :      1.9979:      8.3690:      6.0552:      2.3138:      0.0000:    YES   
*:           6117:[O-][N+](=O)C1=CC2=C(C=CC=C2)N=N1                                                                                                                                                                      :      4.2318:      8.9550:      8.5248:      0.4302:      0.0001:    YES   
*:           6153:NC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                                                :      7.4356:     11.4420:     12.0668:     -0.6248:      0.0000:    YES   
*:           6176:SC1=NC2=C(C=CC=C2)N=C1S                                                                                                                                                                                :      4.7507:      5.3930:      9.0985:     -3.7055:      0.0001:    YES   
*:           6194:OC(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                 :      3.2373:      9.5690:      7.4254:      2.1436:      0.0000:    YES   
*:           6200:OC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                               :      5.2059:      9.9000:      9.6018:      0.2982:      0.0000:    YES   
*:           6236:ON=CC(=O)C1=CC=CC=C1                                                                                                                                                                                   :      3.3402:      7.9280:      7.5392:      0.3888:      0.0001:    YES   
*:           6237:O[CH]1C(=O)NC2=C1C=CC=C2                                                                                                                                                                               :      5.1749:      9.4520:      9.5676:     -0.1156:      0.0000:    YES   
*:           6239:NC1=CC2=C(COC2=O)C=C1                                                                                                                                                                                  :      4.5535:      8.3470:      8.8806:     -0.5336:      0.0000:    YES   
*:           6264:CC1=CC=CC(=C1[N+]([O-])=O)C(O)=O                                                                                                                                                                       :      5.1930:      9.3260:      9.5876:     -0.2616:      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   
*:           6274:COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O                                                                                                                                                                      :      4.9452:     12.4870:      9.3136:      3.1734:      0.0000:    YES   
*:           6277:COC1=C(C=C(C=O)C=C1O)[N+]([O-])=O                                                                                                                                                                      :      4.8581:     12.4870:      9.2173:      3.2697:      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   
*:           6324:NC1=NC2=NC3=NC(=NC(=C3N=C2C(=N1)N)N)N                                                                                                                                                                  :     16.8266:     24.3450:     22.4488:      1.8962:      0.0001:    YES   
*:           6325:CC1=CC2=C(NC=N2)C=C1                                                                                                                                                                                   :      3.8673:      6.3930:      8.1219:     -1.7289:      0.0000:    YES   
*:           6332:CC1=CC=C2NC(=O)NC2=C1                                                                                                                                                                                  :      6.7860:      9.2540:     11.3486:     -2.0946:      0.0000:    YES   
*:           6333:O=C1CCN2C=CC=CC2=N1                                                                                                                                                                                    :      3.3921:      8.7450:      7.5965:      1.1485:      0.0000:    YES   
*:           6349:NC(=S)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                             :      6.8225:     11.7570:     11.3889:      0.3681:      0.0001:    YES   
*:           6352:CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                       :      5.3728:     10.6130:      9.7864:      0.8266:      0.0001:    YES   
*:           6360:NC(=O)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                       :      4.6190:     11.4490:      8.9529:      2.4961:      0.0000:    YES   
*:           6362:NC1=CC=C(NC(=O)C(O)=O)C=C1                                                                                                                                                                             :      9.4713:     16.0180:     14.3173:      1.7007:      0.0000:    YES   
*:           6381:COC1=CC(=C(C=C1OC)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                            :      4.5262:      9.5320:      8.8504:      0.6816:      0.0001:    YES   
*:           6415:NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                 :      7.8124:     14.7770:     12.4834:      2.2936:      0.0001:    YES   
*:           6458:CC1=CC(=O)C=C(C)C1=O                                                                                                                                                                                   :      2.0632:      8.5230:      6.1274:      2.3956:      0.0000:    YES   
*:           6459:CC(=O)OC1=CC=CC=C1                                                                                                                                                                                     :      2.8629:      4.1880:      7.0116:     -2.8236:      0.0000:    YES   
*:           6471:COC(=O)C1=CC=C(S)C=C1                                                                                                                                                                                  :      1.8343:      5.4720:      5.8744:     -0.4024:      0.0000:    YES   
*:           6508:O=C1OC(=O)[CH]2CC=CC[CH]12                                                                                                                                                                             :      2.0987:      4.7240:      6.1667:     -1.4427:      0.0001:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                                                                                  :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6525:CS(=O)(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                                          :      6.7994:     10.6000:     11.3634:     -0.7634:      0.0000:    YES   
*:           6532:CC(=O)O[CH]1[CH](OC(C)=O)C(=O)OC1=O                                                                                                                                                                    :      8.4481:      8.3500:     13.1862:     -4.8362:      0.0000:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                               :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6541:CC1=CC=C(C=C1)C(N)=O                                                                                                                                                                                   :      3.1291:      8.6130:      7.3058:      1.3072:      0.0000:    YES   
*:           6543:CC1=CC=CC(=C1)C(N)=O                                                                                                                                                                                   :      3.2162:      8.6130:      7.4021:      1.2109:      0.0000:    YES   
*:           6545:CN(C=O)C1=CC=CC=C1                                                                                                                                                                                     :      3.7579:      6.7620:      8.0010:     -1.2390:      0.0000:    YES   
*:           6571:CNC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                  :      6.4005:     10.0750:     10.9225:     -0.8475:      0.0000:    YES   
*:           6591:NC(=O)OCC1=CC=CC=C1                                                                                                                                                                                    :      4.7436:      8.4960:      9.0907:     -0.5947:      0.0000:    YES   
*:           6604:O=C1NC(=O)[CH]2CC=CC[CH]12                                                                                                                                                                             :      3.3338:      7.5160:      7.5321:     -0.0161:      0.0001:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                                                 :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6626:CC1=C(O)C(=C(CO)C=N1)C=O                                                                                                                                                                               :      5.2443:     12.9870:      9.6442:      3.3428:      0.0000:    YES   
*:           6661:COC1=CC=C(C=C1)C=NS(O)(=O)=O                                                                                                                                                                           :      4.6219:      7.8860:      8.9562:     -1.0702:      0.0001:    YES   
*:           6692:[O-][N+]1=C(SC2=NCCN2)C=CC=C1                                                                                                                                                                          :      4.5342:     15.2810:      8.8592:      6.4218:      0.0001:    YES   
*:           6724:NNC(=S)NN=CC1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                   :      6.9222:     12.2500:     11.4992:      0.7508:      0.0001:    YES   
*:           6741:CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                    :      3.3579:      6.2700:      7.5588:     -1.2888:      0.0000:    YES   
*:           6755:CC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                                                               :      6.6280:      9.0000:     11.1739:     -2.1739:      0.0000:    YES   
*:           6758:O=CNCC(=O)NC1=CC=CC=C1                                                                                                                                                                                 :      7.0448:     10.0500:     11.6347:     -1.5847:      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   
*:           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   
*:           6793:NNC(=O)[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                          :      7.6460:     13.4280:     12.2994:      1.1286:      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   
*:           6821:OCC1=CC=C(O1)C=NN2CCOC2=O                                                                                                                                                                              :      6.7958:     12.4780:     11.3595:      1.1185:      0.0000:    YES   
*:           6835:CN(C)N1N=NC2=C(C=CC=C2)C1=O                                                                                                                                                                            :      7.2942:     11.1850:     11.9105:     -0.7255:      0.0001:    YES   
*:           6844:CCOC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                            :      7.5492:     10.2970:     12.1924:     -1.8954:      0.0001:    YES   
*:           6863:C=CCOC1=CC=CC=C1                                                                                                                                                                                       :      0.7574:      3.3790:      4.6838:     -1.3048:      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   
*:           6906:OC(=O)CSCC1=CC=CC=C1                                                                                                                                                                                   :      2.9588:      9.3260:      7.1175:      2.2085:      0.0000:    YES   
*:           6908:CCOC1=CC(=CC=C1O)C=O                                                                                                                                                                                   :      3.0665:      9.9590:      7.2366:      2.7224:      0.0000:    YES   
*:           6920:COC1=CC(=C(OC)C=C1)C=O                                                                                                                                                                                 :      2.9568:      7.3280:      7.1154:      0.2126:      0.0000:    YES   
*:           6935:COC1=C(OC)C=C(C=O)C=C1                                                                                                                                                                                 :      3.1617:      7.3280:      7.3418:     -0.0138:      0.0000:    YES   
*:           6953:CCOC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                              :      6.5008:      8.9510:     11.0334:     -2.0824:      0.0000:    YES   
*:           6957:COC1=C(OC)C=C(C=C1)C(O)=O                                                                                                                                                                              :      5.4387:      9.4210:      9.8592:     -0.4382:      0.0000:    YES   
*:           6970:COC1=CC(=CC(=C1)OC)C(O)=O                                                                                                                                                                              :      5.6129:      9.4210:     10.0518:     -0.6308:      0.0000:    YES   
*:           6974:COC(=O)C1=C(O)C(=CC=C1)OC                                                                                                                                                                              :      6.3281:      6.5700:     10.8424:     -4.2724:      0.0000:    YES   
*:           6980:COC1=C(OC)C(=C(C=C1)C(O)=O)O                                                                                                                                                                           :      8.0077:     10.3040:     12.6993:     -2.3953:      0.0000:    YES   
*:           6981:COC1=CC(=O)C(=C(OC)C1=O)OC                                                                                                                                                                             :      6.4691:      9.4600:     10.9983:     -1.5383:      0.0000:    YES   
*:           6993:CN(C(C)=O)C1=CC=CC=C1                                                                                                                                                                                  :      3.6405:      6.9000:      7.8712:     -0.9712:      0.0000:    YES   
*:           7003:CN(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                  :      3.6405:      7.9710:      7.8712:      0.0998:      0.0000:    YES   
*:           7017:OC1=C2NCCCC2=CC=C1                                                                                                                                                                                     :      3.5918:      9.5510:      7.8174:      1.7336:      0.0000:    YES   
*:           7029:COC1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                 :      4.2309:      9.4380:      8.5239:      0.9141:      0.0000:    YES   
*:           7037:CN(C(C)=O)C1=CC=C(O)C=C1                                                                                                                                                                               :      6.1224:     10.8790:     10.6150:      0.2640:      0.0000:    YES   
*:           7038:CC1=CC(=C(C(=C1)C)[N+]([O-])=O)C                                                                                                                                                                       :      2.1881:      4.5440:      6.2655:     -1.7215:      0.0000:    YES   
*:           7039:CC(C)OC(=O)C1=CC=CN=C1                                                                                                                                                                                 :      3.8394:      7.0960:      8.0911:     -0.9951:      0.0000:    YES   
*:           7048:CCNC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                 :      6.2545:      9.9510:     10.7610:     -0.8100:      0.0000:    YES   
*:           7056:CCOC(=O)C1=C(C)C=CN=C1                                                                                                                                                                                 :      2.8644:      7.1770:      7.0132:      0.1638:      0.0000:    YES   
*:           7068:COC1=C(N)C=C(C=C1)C(C)=O                                                                                                                                                                               :      3.5149:      9.6880:      7.7323:      1.9557:      0.0000:    YES   
*:           7072:CC(=O)C[CH](O)C1=CC=CC=N1                                                                                                                                                                              :      3.7451:     12.5950:      7.9869:      4.6081:      0.0000:    YES   
*:           7086:COCCOC(=O)C1=CC=NC=C1                                                                                                                                                                                  :      3.5132:      9.1510:      7.7304:      1.4206:      0.0000:    YES   
*:           7097:N[C](CO)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                            :      6.5694:     14.3560:     11.1092:      3.2468:      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   
*:           7139:CC(=O)NC1=NC(=CC=C1)NC(C)=O                                                                                                                                                                            :      8.4278:     13.8330:     13.1637:      0.6693:      0.0000:    YES   
*:           7159:NC1=NC(=C2C[CH](CCC2=N1)C#N)N                                                                                                                                                                          :      8.5386:     12.2940:     13.2862:     -0.9922:      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   
*:           7181:C[CH]1CNC2=C(N1)C=CC=C2                                                                                                                                                                                :      4.8743:      8.7210:      9.2352:     -0.5142:      0.0000:    YES   
*:           7202:CC1=CC(=C(C)C=C1)NNC=O                                                                                                                                                                                 :      5.0877:     10.3670:      9.4712:      0.8958:      0.0000:    YES   
*:           7209:CCOC1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                :      6.4127:     10.8010:     10.9360:     -0.1350:      0.0000:    YES   
*:           7216:N[CH](CC1=CC(=CC=C1)N)C(O)=O                                                                                                                                                                           :      6.9290:     13.3710:     11.5067:      1.8643:      0.0000:    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   
*:           7248:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O                                                                                                                                                             :     12.6437:     18.5500:     17.8245:      0.7255:      0.0001:    YES   
*:           7262:CCNC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                             :     10.7958:     17.4280:     15.7816:      1.6464:      0.0000:    YES   
*:           7268:CCNC1=NC2=C(S1)N(C)C(=O)N(C)C2=O                                                                                                                                                                       :     11.3163:     14.7540:     16.3570:     -1.6030:      0.0001:    YES   
*:           7297:NC1=C2N=C(NC2=NC=N1)N3CCOCC3                                                                                                                                                                           :     11.0414:     17.1160:     16.0532:      1.0628:      0.0001:    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   
*:           7385:CCCC1=CC=C(N)C=C1                                                                                                                                                                                      :      2.0112:      5.4320:      6.0700:     -0.6380:      0.0000:    YES   
*:           7398:CC1=C(NCCO)C=CC=C1                                                                                                                                                                                     :      3.9421:      9.6500:      8.2046:      1.4454:      0.0000:    YES   
*:           7418:CCC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                 :      7.6709:     12.8730:     12.3270:      0.5460:      0.0000:    YES   
*:           7422:C[CH]1CC(=O)C[C](C)(C1)C#N                                                                                                                                                                             :      2.0773:      7.4270:      6.1431:      1.2839:      0.0001:    YES   
*:           7429:O=C1CSC(=S)N1C2CCCCC2                                                                                                                                                                                  :      1.6820:      6.9830:      5.7060:      1.2770:      0.0001:    YES   
*:           7437:COC(OC)C1=CC(=CC=C1)N                                                                                                                                                                                  :      4.0391:      8.8420:      8.3119:      0.5301:      0.0000:    YES   
*:           7442:CC[N+]1=CC=C(C=C1)C(=O)OC                                                                                                                                                                              :      9.6881:     11.8890:     14.5570:     -2.6680:      0.0000:    YES   
*:           7444:O=C(CSC#N)OC1CCCCC1                                                                                                                                                                                    :      4.2950:      6.7210:      8.5948:     -1.8738:      0.0001:    YES   
*:           7451:COCC1=C(CO)C=NC(=C1O)C                                                                                                                                                                                 :      5.3215:     15.3750:      9.7296:      5.6454:      0.0000:    YES   
*:           7460:C[CH](CC(O)=O)C(NC(C)=O)(C(O)=O)C(O)=O                                                                                                                                                                 :     13.0708:     21.3260:     18.2967:      3.0293:      0.0000:    YES   
*:           7463:CN(C)CSC1=CC=CC=C1                                                                                                                                                                                     :      3.4209:      4.4390:      7.6285:     -3.1895:      0.0000:    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   
*:           7489:NC1=NC(=NC(=N1)N)[CH]2CCCC=C2                                                                                                                                                                          :      7.6193:      9.0250:     12.2699:     -3.2449:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                              :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7513:CCCCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                              :      8.6130:     11.8890:     13.3685:     -1.4795:      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   
*:           7543:CN(C)CCC1=CC=CC=N1                                                                                                                                                                                     :      2.6267:      8.2910:      6.7504:      1.5406:      0.0000:    YES   
*:           7548:C[CH](CN)C1=C(N)C=CC=C1                                                                                                                                                                                :      4.3620:      9.4190:      8.6689:      0.7501:      0.0000:    YES   
*:           7551:CCCCC1=C(C)N=C(S)N=C1O                                                                                                                                                                                 :      2.7312:      8.4870:      6.8659:      1.6211:      0.0000:    YES   
*:           7552:CC(=C)C(=O)NCNC(=O)C(C)=C                                                                                                                                                                              :      7.3942:      8.5530:     12.0211:     -3.4681:      0.0000:    YES   
*:           7570:CCCCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                              :      7.2696:     11.2250:     11.8833:     -0.6583:      0.0000:    YES   
*:           7581:CCCCNC(=O)NC=C(C(O)=O)C(O)=O                                                                                                                                                                           :     12.5413:     18.8010:     17.7114:      1.0896:      0.0000:    YES   
*:           7589:CCNC(=S)NC1C(=O)N(C)C(=O)N(C)C1=O                                                                                                                                                                      :     11.0295:     15.8150:     16.0399:     -0.2249:      0.0001:    YES   
*:           7605:O=C1CCC[CH]2CCC[CH]12                                                                                                                                                                                  :     -0.1935:      4.2780:      3.6326:      0.6454:      0.0000:    YES   
*:           7610:CC#CC1(O)CCCCC1                                                                                                                                                                                        :      1.7837:      6.1460:      5.8185:      0.3275:      0.0001:    YES   
*:           7641:CC(=O)OC1(CCCCC1)C(O)=O                                                                                                                                                                                :      5.1726:      7.7750:      9.5650:     -1.7900:      0.0000:    YES   
*:           7650:CC(=O)O[CH]1CCC[CH]1OC(C)=O                                                                                                                                                                            :      3.1072:      6.2430:      7.2816:     -1.0386:      0.0000:    YES   
*:           7651:CCOC(=O)[CH]1C[C]1(C)OC(C)=O                                                                                                                                                                           :      2.8257:      6.2430:      6.9704:     -0.7274:      0.0000:    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   
*:           7686:CCCC1(C)CC(=O)NC(=O)C1                                                                                                                                                                                 :      3.9063:      6.9830:      8.1651:     -1.1821:      0.0000:    YES   
*:           7707:CCOC1=CC(CCC1)=NNC(N)=O                                                                                                                                                                                :      6.3013:      9.7170:     10.8128:     -1.0958:      0.0000:    YES   
*:           7737:NC(=O)NC(=O)CC1CCCCC1                                                                                                                                                                                  :      5.7402:      9.5850:     10.1925:     -0.6075:      0.0000:    YES   
*:           7744:CCC(CC)C(=O)NC(=O)NC(C)=O                                                                                                                                                                              :      6.8159:     11.9630:     11.3817:      0.5813:      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   
*:           7778:OC(=O)CCC1CCCCC1                                                                                                                                                                                       :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7819:COC[C]1(C)COC(=O)[CH](C)C1                                                                                                                                                                             :      0.9931:      5.4280:      4.9444:      0.4836:      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   
*:           7842:OCC1(CO)CCC(CO)(CO)C1=O                                                                                                                                                                                :      5.4496:     12.6700:      9.8712:      2.7988:      0.0000:    YES   
*:           7853:C1CCC2(CC1)CCCN2                                                                                                                                                                                       :      1.5706:      4.6290:      5.5829:     -0.9539:      0.0000:    YES   
*:           7854:C[CH](N)CC1=CCCCC1                                                                                                                                                                                     :      1.3145:      4.4750:      5.2997:     -0.8247:      0.0000:    YES   
*:           7873:CCC[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                 :      3.2191:      9.3220:      7.4053:      1.9167:      0.0000:    YES   
*:           7877:CC(C)[CH](O)C(C)(C)[CH](O)C#N                                                                                                                                                                          :      5.6805:      5.7080:     10.1265:     -4.4185:      0.0001:    YES   
*:           7880:C[CH](O)C(=O)NC1CCCCC1                                                                                                                                                                                 :      4.9394:      8.0340:      9.3072:     -1.2732:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                                           :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7895:CCCOC(=O)N1CCCCC1                                                                                                                                                                                      :      2.2550:      6.4600:      6.3395:      0.1205:      0.0000:    YES   
*:           7900:CC(C)[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                                             :      4.0700:      8.4440:      8.3460:      0.0980:      0.0000:    YES   
*:           7922:CCOC(=O)CC[CH](N)C(=O)OCC                                                                                                                                                                              :      5.4589:      8.5750:      9.8815:     -1.3065:      0.0000:    YES   
*:           7935:CCCC=C(CC)C=NNC(N)=S                                                                                                                                                                                   :      3.3658:      5.4960:      7.5675:     -2.0715:      0.0000:    YES   
*:           7956:CC(=O)CC(C)(C)NC(=S)NCCO                                                                                                                                                                               :      4.8748:     13.2350:      9.2358:      3.9992:      0.0000:    YES   
*:           7962:CCOC(=O)NC[CH](C)NC(=O)OCC                                                                                                                                                                             :      8.3719:      9.2970:     13.1019:     -3.8049:      0.0000:    YES   
*:           7974:CC(C)[CH]1CCCC[CH]1O                                                                                                                                                                                   :     -0.1204:      4.9390:      3.7134:      1.2256:      0.0000:    YES   
*:           7990:CCCC1(O)CCCCC1                                                                                                                                                                                         :      1.3717:      4.9390:      5.3630:     -0.4240:      0.0000:    YES   
*:           7993:CC1(CCO)CCCCC1                                                                                                                                                                                         :      0.3967:      4.9390:      4.2851:      0.6539:      0.0000:    YES   
*:           8028:CCCCCCCOC(=O)CO                                                                                                                                                                                        :      1.4076:      3.8240:      5.4027:     -1.5787:      0.0000:    YES   
*:           8032:CCC[CH](C)C(=O)OCCOC                                                                                                                                                                                   :      2.0133:      5.0730:      6.0722:     -0.9992:      0.0000:    YES   
*:           8036:CCCCC(=O)O[CH](C)COC                                                                                                                                                                                   :      2.9883:      5.0730:      7.1501:     -2.0771:      0.0000:    YES   
*:           8047:COCCC(=O)OCC[CH](C)OC                                                                                                                                                                                  :      3.5786:      7.1270:      7.8028:     -0.6758:      0.0000:    YES   
*:           8053:CCCCCCC1SCCS1                                                                                                                                                                                          :      0.5170:      4.6950:      4.4180:      0.2770:      0.0000:    YES   
*:           8066:CN1CCCC[CH]1C(C)(C)O                                                                                                                                                                                   :      2.8272:      8.4920:      6.9721:      1.5199:      0.0000:    YES   
*:           8106:C[CH](O)CC(C)(C)NC(=O)[CH](C)O                                                                                                                                                                         :      6.7153:      9.1150:     11.2705:     -2.1555:      0.0000:    YES   
*:           8118:CCCCCCC(C)C                                                                                                                                                                                            :     -1.2679:     -0.6020:      2.4447:     -3.0467:      0.0000:    YES   
*:           8134:NNC(=O)CCCCCCCC(=O)NN                                                                                                                                                                                  :      8.1921:     15.5900:     12.9031:      2.6869:      0.0000:    YES   
*:           8169:CCSCCS(=O)(=O)CS(=O)(=O)CCSCC                                                                                                                                                                          :      7.3283:     12.7280:     11.9481:      0.7799:      0.0001:    YES   
*:           8211:N#CC(C#N)C1=CC=CC=C1                                                                                                                                                                                   :      4.2158:      8.9910:      8.5072:      0.4838:      0.0001:    YES   
*:           8223:OC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O                                                                                                                                                                     :      3.9462:     12.5480:      8.2091:      4.3389:      0.0001:    YES   
*:           8250:OC(=O)C1=C(C(O)=O)C(=CC(=C1)O)C(O)=O                                                                                                                                                                   :     11.7700:     20.3400:     16.8586:      3.4814:      0.0000:    YES   
*:           8268:OC1=CC=C(C=C1)C2=NC=CS2                                                                                                                                                                                :      3.5439:     10.5140:      7.7644:      2.7496:      0.0001:    YES   
*:           8277:OC(=O)CC1=CC=C(C=C1)C#N                                                                                                                                                                                :      4.2263:      9.3700:      8.5188:      0.8512:      0.0001:    YES   
*:           8278:OC(=O)C1=CC2=CC=CC=C2N1                                                                                                                                                                                :      4.2038:     10.7500:      8.4939:      2.2561:      0.0000:    YES   
*:           8306:OC(=O)C(=O)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                  :      4.6191:     12.1580:      8.9530:      3.2050:      0.0001:    YES   
*:           8314:CC1=NC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                  :      6.8422:     12.8890:     11.4107:      1.4783:      0.0001:    YES   
*:           8421:CC(=O)OC1=C(C=O)C=CC=C1                                                                                                                                                                                :      3.8935:      6.7900:      8.1509:     -1.3609:      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   
*:           8450:CC1=C2NC=CC2=CC=C1                                                                                                                                                                                     :      3.1080:      6.0100:      7.2825:     -1.2725:      0.0000:    YES   
*:           8465:CC1=C(O)C=CC(=C1C)SC#N                                                                                                                                                                                 :      5.1877:      8.9550:      9.5817:     -0.6267:      0.0001:    YES   
*:           8484:NC1=C(C=CC=C1)C=CC(O)=O                                                                                                                                                                                :      5.5014:     11.3400:      9.9285:      1.4115:      0.0000:    YES   
*:           8520:CC(=O)COC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                      :      3.1826:      8.2230:      7.3650:      0.8580:      0.0000:    YES   
*:           8530:COC(=O)C1=CC(=C(C)C=C1)[N+]([O-])=O                                                                                                                                                                    :      3.2113:      6.8210:      7.3967:     -0.5757:      0.0000:    YES   
*:           8533:CC1(C)OC2=C(O1)C=C(C=C2)[N+]([O-])=O                                                                                                                                                                   :      5.1502:      7.3620:      9.5402:     -2.1782:      0.0001:    YES   
*:           8542:CNC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                             :      8.7751:     10.4280:     13.5477:     -3.1197:      0.0000:    YES   
*:           8556:CCSC1=NC2=CC=CC=C2S1                                                                                                                                                                                   :      3.4623:      7.8390:      7.6742:      0.1648:      0.0001:    YES   
*:           8559:CC(=O)N1C(=N)NC2=C1C=CC=C2                                                                                                                                                                             :      6.9872:     12.0100:     11.5711:      0.4389:      0.0001:    YES   
*:           8563:CC(=O)NC1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                                          :      7.8960:     14.8570:     12.5758:      2.2812:      0.0001:    YES   
*:           8600:NC1=C2C(=CC=CC2=CC=C1)N                                                                                                                                                                                :      5.1904:     10.1820:      9.5846:      0.5974:      0.0000:    YES   
*:           8626:O=C(NC1=CC=CC=C1)OCCC#N                                                                                                                                                                                :      6.5990:     10.9210:     11.1419:     -0.2209:      0.0001:    YES   
*:           8628:C[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                          :      7.9375:      9.7750:     12.6217:     -2.8467:      0.0001:    YES   
*:           8637:OC(=O)CCC1=NC2=CC=CC=C2N1                                                                                                                                                                              :      5.2387:     11.3990:      9.6380:      1.7610:      0.0000:    YES   
*:           8673:CCOC(=O)C(=NO)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                :      5.9972:     10.0510:     10.4766:     -0.4256:      0.0001:    YES   
*:           8745:CCOC(=O)C(=O)C1=CC=CC=C1                                                                                                                                                                               :      2.8596:      6.7380:      7.0079:     -0.2699:      0.0000:    YES   
*:           8768:CC(=O)OC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                            :      5.3415:      6.1080:      9.7517:     -3.6437:      0.0000:    YES   
*:           8817:C[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                :      7.7750:     10.8330:     12.4420:     -1.6090:      0.0000:    YES   
*:           8852:C1CC1C2=NO[CH](C2)C3=CC=CO3                                                                                                                                                                            :      4.3814:      4.1620:      8.6903:     -4.5283:      0.0001:    YES   
*:           8854:CC(=O)C1=CC(=C(C=C1)C(C)=O)N                                                                                                                                                                           :      4.2649:     11.2000:      8.5615:      2.6385:      0.0000:    YES   
*:           8877:CNC(=O)[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                          :      6.7931:     10.7080:     11.3565:     -0.6485:      0.0000:    YES   
*:           8902:CC(C)OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                   :      4.0402:      6.6180:      8.3131:     -1.6951:      0.0000:    YES   
*:           8920:OC[CH](O)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                              :      6.1433:     12.4910:     10.6381:      1.8529:      0.0001:    YES   
*:           8925:C1CN=C(S1)SCC2=CC=CC=C2                                                                                                                                                                                :      2.6684:      7.7060:      6.7965:      0.9095:      0.0001:    YES   
*:           8941:CC[C]1(NC(=O)NC1=O)C2=CC=NC=C2                                                                                                                                                                         :      9.1184:     12.5350:     13.9272:     -1.3922:      0.0001:    YES   
*:           8950:CC(=O)NC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O                                                                                                                                                              :      8.8335:     12.0150:     13.6122:     -1.5972:      0.0001:    YES   
*:           8955:CN(C)C(=O)OC1=C(C=C(C=C1C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                    :      8.1279:     11.9170:     12.8322:     -0.9152:      0.0001:    YES   
*:           8968:C1C=C[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                       :      0.4716:      1.2040:      4.3679:     -3.1639:      0.0001:    YES   
*:           8982:CN1C=[N+](C)C(=O)C2=C1C=CC=C2                                                                                                                                                                          :     10.3633:     16.2680:     15.3034:      0.9646:      0.0000:    YES   
*:           8983:CN1NC(=O)C[CH]1C2=CC=CC=C2                                                                                                                                                                             :      5.3797:     11.0960:      9.7939:      1.3021:      0.0001:    YES   
*:           9036:CC1=C(C)C(=C(C)C(=C1C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                        :      2.8672:      6.9070:      7.0163:     -0.1093:      0.0001:    YES   
*:           9090:CSC1=C2C(=CC(=NC2=NC(=N1)N)C)C                                                                                                                                                                         :      7.6897:      9.1900:     12.3477:     -3.1577:      0.0001:    YES   
*:           9094:N#CCN(CCN(CC#N)CC#N)CC#N                                                                                                                                                                               :     12.3952:     21.1480:     17.5498:      3.5982:      0.0002:    YES   
*:           9127:C[CH](C(C)=O)C1=CC=CC=C1                                                                                                                                                                               :      0.8089:      5.2750:      4.7407:      0.5343:      0.0000:    YES   
*:           9133:CC1=CC2=C(OCCSC2)C=C1                                                                                                                                                                                  :      3.1044:      5.7380:      7.2785:     -1.5405:      0.0000:    YES   
*:           9165:CC(C)C1=CC=CC(=O)C(=C1)O                                                                                                                                                                               :      3.2241:      4.5260:      7.4109:     -2.8849:      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   
*:           9242:CCC(=O)C1=C(O)C=C(OC)C=C1                                                                                                                                                                              :      4.9943:      6.9960:      9.3678:     -2.3718:      0.0000:    YES   
*:           9251:CC1=CC(=C(C)C=C1)OCC(O)=O                                                                                                                                                                              :      4.7894:      7.6900:      9.1414:     -1.4514:      0.0000:    YES   
*:           9270:CCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                           :      8.3334:     16.7100:     13.0594:      3.6506:      0.0000:    YES   
*:           9277:CCOC(=O)C1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                                                        :      3.9505:      7.9710:      8.2139:     -0.2429:      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   
*:           9312:C[CH](O)CN=CC1=CC=CC=C1                                                                                                                                                                                :      3.5457:      7.5990:      7.7664:     -0.1674:      0.0000:    YES   
*:           9329:OCCCN=CC1=CC=CC=C1                                                                                                                                                                                     :      1.9650:      7.5990:      6.0189:      1.5801:      0.0000:    YES   
*:           9338:COC1=CC2=C(NCCC2)C=C1                                                                                                                                                                                  :      3.6327:      6.7960:      7.8625:     -1.0665:      0.0000:    YES   
*:           9395:C[CH](CC1=CC=CC=C1)OC(N)=O                                                                                                                                                                             :      4.2641:      8.2490:      8.5606:     -0.3116:      0.0000:    YES   
*:           9422:OCCNC(=O)COC1=CC=CC=C1                                                                                                                                                                                 :      5.2719:     13.4380:      9.6747:      3.7633:      0.0000:    YES   
*:           9427:CCOC(=O)COC1=CC(=CC=C1)N                                                                                                                                                                               :      4.2403:      8.5990:      8.5343:      0.0647:      0.0000:    YES   
*:           9428:CN(C)CC1=CC(=CC=C1O)C(O)=O                                                                                                                                                                             :      7.3881:     14.2100:     12.0143:      2.1957:      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   
*:           9467:NC(=N)N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                        :      8.2431:     15.0880:     12.9595:      2.1285:      0.0000:    YES   
*:           9484:CC(C)OC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                          :      9.2437:     12.4110:     14.0657:     -1.6547:      0.0000:    YES   
*:           9499:CC(=O)NC1=CC=C(C=C1)C=NNC(N)=N                                                                                                                                                                         :      9.8426:     17.2380:     14.7278:      2.5102:      0.0001:    YES   
*:           9524:C1C[CH]2C[CH]1[CH]3CC=C[CH]23                                                                                                                                                                          :     -0.3882:      1.3980:      3.4173:     -2.0193:      0.0001:    YES   
*:           9546:CC(=O)C1=C(C)N2CNCC2=C1C                                                                                                                                                                               :      6.5612:     10.4500:     11.1002:     -0.6502:      0.0000:    YES   
*:           9565:CC(C)OC(=O)NC1=CC(=CC=N1)C                                                                                                                                                                             :      5.8487:     10.2550:     10.3124:     -0.0574:      0.0000:    YES   
*:           9569:C=CC(=O)N1CCN(CC1)C(=O)C=C                                                                                                                                                                             :      6.3402:     10.9910:     10.8558:      0.1352:      0.0000:    YES   
*:           9578:COC(=O)C1=C(C)NC(=C1C)C(C)=NO                                                                                                                                                                          :      6.3105:     11.2030:     10.8230:      0.3800:      0.0001:    YES   
*:           9586:OCCNC1=CC(=O)C(=CC1=O)NCCO                                                                                                                                                                             :      9.6470:     18.5930:     14.5116:      4.0814:      0.0000:    YES   
*:           9614:CCCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                :      6.6179:      9.1560:     11.1628:     -2.0068:      0.0001:    YES   
*:           9686:C[CH](O)[C](C)(O)C1=CC=CC=C1                                                                                                                                                                           :      4.5956:      7.7300:      8.9271:     -1.1971:      0.0000:    YES   
*:           9692:C[CH]1CCO[C](C)(O1)C2=CC=CS2                                                                                                                                                                           :      3.3552:      5.6400:      7.5558:     -1.9158:      0.0001:    YES   
*:           9707:CCCCC1=C(O)C(=C(O)C=C1)O                                                                                                                                                                               :      6.9826:     13.8040:     11.5660:      2.2380:      0.0000:    YES   
*:           9717:C=CCOC(=O)CCC(=O)OCC=C                                                                                                                                                                                 :      3.8862:      6.0200:      8.1428:     -2.1228:      0.0000:    YES   
*:           9732:COC(=O)[CH]1CCC(=O)[CH](C1)C(=O)OC                                                                                                                                                                     :      5.0389:      9.5380:      9.4172:      0.1208:      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   
*:           9770:CC(C)(C)C1=CC=C(N)C=C1                                                                                                                                                                                 :      1.9210:      5.3080:      5.9702:     -0.6622:      0.0000:    YES   
*:           9778:CN(C)C1=C(CCO)C=CC=C1                                                                                                                                                                                  :      3.7376:      8.3380:      7.9786:      0.3594:      0.0000:    YES   
*:           9793:CC[C](O)(CN)C1=CC=CC=C1                                                                                                                                                                                :      4.6266:     10.2810:      8.9613:      1.3197:      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   
*:           9845:N#CCN(CC#N)C1CCCCC1                                                                                                                                                                                    :      5.5139:     10.9430:      9.9423:      1.0007:      0.0001:    YES   
*:           9855:CCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                              :      7.8162:     11.1210:     12.4876:     -1.3666:      0.0001:    YES   
*:           9882:CC(C)CCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                           :      8.6136:      9.0570:     13.3691:     -4.3121:      0.0001:    YES   
*:           9889:CC(=C)[CH]1CCC(=CC1)C                                                                                                                                                                                  :     -0.2682:      0.4200:      3.5500:     -3.1300:      0.0000:    YES   
*:           9906:COC1=CC=C(C[CH](C)NN)C=C1                                                                                                                                                                              :      3.9980:      9.5750:      8.2665:      1.3085:      0.0000:    YES   
*:           9916:CC(C)[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                          :      5.8467:      8.2980:     10.3102:     -2.0122:      0.0001:    YES   
*:           9922:CCC1(CC(C)C)C(=O)NC(=S)NC1=O                                                                                                                                                                           :      4.9956:      8.3210:      9.3693:     -1.0483:      0.0000:    YES   
*:           9933:O[CH](CC(=O)NCC=C)C(=O)NCC=C                                                                                                                                                                           :      8.3667:     11.3340:     13.0962:     -1.7622:      0.0000:    YES   
*:           9954:CCCCNC1=C2N=CNC2=NC(=N1)NC                                                                                                                                                                             :     11.5731:     12.0030:     16.6410:     -4.6380:      0.0001:    YES   
*:           9955:CN(C)CCCNC1=C2N=CNC2=NC=N1                                                                                                                                                                             :     10.9757:     15.8700:     15.9805:     -0.1105:      0.0001:    YES   
*:           9957:CCCN(CCC)C1=C2N=NNC2=NC=N1                                                                                                                                                                             :      8.0698:     11.4070:     12.7680:     -1.3610:      0.0001:    YES   
*:           9959:CN(C)CCCNC1=NC(=C2C=NNC2=N1)O                                                                                                                                                                          :     13.0062:     16.3110:     18.2253:     -1.9143:      0.0001:    YES   
*:          10008:CCOC(CC)=C(C(C)=O)C(C)=O                                                                                                                                                                               :      1.2095:      8.5470:      5.1836:      3.3634:      0.0000:    YES   
*:          10041:CCOC(=O)C[CH](C(C)=O)C(=O)OCC                                                                                                                                                                          :      4.3947:      9.1820:      8.7050:      0.4770:      0.0000:    YES   
*:          10100:CCCCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                               :      6.7043:      8.7500:     11.2583:     -2.5083:      0.0000:    YES   
*:          10102:CCOC1=C(OCC)C(=NC(=N1)N)OCC                                                                                                                                                                            :      7.5847:      6.8330:     12.2316:     -5.3986:      0.0000:    YES   
*:          10119:CCC[C]1(NC(=O)NC1=O)[CH](C)CC                                                                                                                                                                          :      6.6669:      7.9430:     11.2169:     -3.2739:      0.0000:    YES   
*:          10133:CCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                         :      9.3390:     11.1340:     14.1711:     -3.0371:      0.0000:    YES   
*:          10141:CC(C)(C)CC(C)(C)SSC1=NNC(=S)S1                                                                                                                                                                         :      2.1348:      5.5880:      6.2065:     -0.6185:      0.0001:    YES   
*:          10151:CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C                                                                                                                                                                 :      5.6774:      8.5720:     10.1231:     -1.5511:      0.0002:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                                             :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10179:CCCCCC(=O)CC(=O)CC                                                                                                                                                                                     :      1.1720:      6.8630:      5.1422:      1.7208:      0.0000:    YES   
*:          10225:CCCC(=O)[CH](C(C)C)C(C)=O                                                                                                                                                                              :      0.2873:      6.8630:      4.1641:      2.6989:      0.0000:    YES   
*:          10233:CC1CCC2(CC1)OCC(O)CO2                                                                                                                                                                                  :      4.3129:      8.5830:      8.6145:     -0.0315:      0.0000:    YES   
*:          10235:CCOC(=O)C(C)(C)C(=O)C(C)C                                                                                                                                                                              :      1.7596:      6.3130:      5.7919:      0.5211:      0.0000:    YES   
*:          10240:CCOC(=O)[CH](CO)C1CCCC1                                                                                                                                                                                :      2.0340:      7.6880:      6.0952:      1.5928:      0.0000:    YES   
*:          10258:CCCCOC(=O)C(=O)OCCCC                                                                                                                                                                                   :      3.3276:      4.8700:      7.5253:     -2.6553:      0.0000:    YES   
*:          10264:C(CCOCC1CO1)COC[CH]2CO2                                                                                                                                                                                :      2.1987:      9.4550:      6.2772:      3.1778:      0.0000:    YES   
*:          10270:CCOC(OCC)C=CC(=O)OCC                                                                                                                                                                                   :      3.8500:      6.6330:      8.1028:     -1.4698:      0.0000:    YES   
*:          10285:C1CS[CH](C1)CC[CH]2CCCS2                                                                                                                                                                               :      0.1235:      4.9280:      3.9831:      0.9449:      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   
*:          10325:CC(C)C[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                                            :      3.8187:      8.3210:      8.0682:      0.2528:      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   
*:          10342:CCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                                                                                                            :     11.5466:     18.8070:     16.6116:      2.1954:      0.0001:    YES   
*:          10407:CCCCCCCCCC=O                                                                                                                                                                                           :     -0.9227:      3.1840:      2.8264:      0.3576:      0.0000:    YES   
*:          10409:C[CH](CCO)CCC=C(C)C                                                                                                                                                                                    :      0.2340:      4.2460:      4.1052:      0.1408:      0.0000:    YES   
*:          10416:CC=CC[CH](CCO)C(C)C                                                                                                                                                                                    :      0.2340:      4.3180:      4.1052:      0.2128:      0.0000:    YES   
*:          10434:CCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                   :      1.0533:      3.7900:      5.0110:     -1.2210:      0.0000:    YES   
*:          10436:CCCCCC[CH]1OC[CH](C)O1                                                                                                                                                                                 :      0.7724:      3.7900:      4.7004:     -0.9104:      0.0000:    YES   
*:          10449:CCCCCCCCCOC=O                                                                                                                                                                                          :     -0.3324:      2.6350:      3.4790:     -0.8440:      0.0000:    YES   
*:          10464:CCCCC(C)(C)SCCC(O)=O                                                                                                                                                                                   :      2.2266:      7.3720:      6.3081:      1.0639:      0.0000:    YES   
*:          10475:CCCCC(=O)OCC[CH](C)OC                                                                                                                                                                                  :      2.8422:      4.9510:      6.9887:     -2.0377:      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   
*:          10519:CC(C)CN(CC(C)C)CC(O)=O                                                                                                                                                                                 :      4.0183:      7.5270:      8.2889:     -0.7619:      0.0000:    YES   
*:          10528:CCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                                 :      6.7286:     13.8040:     11.2852:      2.5188:      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   
*:          10580:CCO[CH](SCC)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                             :     11.3664:     14.3600:     16.4124:     -2.0524:      0.0001:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                                            :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10625:[O-][N+](=O)C1=C2C(=CC=C1)C=CC=C2[N+]([O-])=O                                                                                                                                                          :      4.3712:      8.0870:      8.6791:     -0.5921:      0.0001:    YES   
*:          10628:OC(=O)C1=C2C=CC=CC2=NC=C1[N+]([O-])=O                                                                                                                                                                  :      5.7898:     13.2620:     10.2473:      3.0147:      0.0001:    YES   
*:          10662:OS(=O)(=O)C1=CC2=CC(=CC(=C2C(=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                    :     16.8849:     24.6740:     22.5133:      2.1607:      0.0001:    YES   
*:          10666:OC1=C2C=CC=CC2=CC=C1N=O                                                                                                                                                                                :      3.1064:      9.2420:      7.2807:      1.9613:      0.0000:    YES   
*:          10670:O=C1C=CC(=O)N1C2=CC=CC=C2                                                                                                                                                                              :      3.8825:      7.4870:      8.1387:     -0.6517:      0.0000:    YES   
*:          10673:OC(=O)C1=C2C=CC=CC2=NC=C1                                                                                                                                                                              :      4.4633:     10.8570:      8.7809:      2.0761:      0.0000:    YES   
*:          10701:OS(=O)(=O)C1=CC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                            :      6.3368:     12.0140:     10.8520:      1.1620:      0.0001:    YES   
*:          10708:O=C1NC2(NC(=O)C1=O)NC3=CC=CC=C3S2                                                                                                                                                                      :     11.9625:     14.0840:     17.0714:     -2.9874:      0.0001:    YES   
*:          10724:N#CCC1=C(CC#N)C=CC=C1                                                                                                                                                                                  :      4.0697:      8.9470:      8.3457:      0.6013:      0.0001:    YES   
*:          10753:CC1=CC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                  :      5.5152:     12.5060:      9.9437:      2.5623:      0.0001:    YES   
*:          10758:COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O                                                                                                                                                                   :      5.2440:     13.7770:      9.6439:      4.1331:      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   
*:          10785:N=C1NC(=O)C2=NN(N=C2N1)C3=CC=CC=C3                                                                                                                                                                     :     10.3502:     19.4190:     15.2889:      4.1301:      0.0001:    YES   
*:          10821:OC(=O)C=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                            :      5.1931:     10.8240:      9.5876:      1.2364:      0.0000:    YES   
*:          10872:COC1=CC2=C(C=C1)N=CC=C2                                                                                                                                                                                :      2.5668:      7.3900:      6.6842:      0.7058:      0.0000:    YES   
*:          10874:NC1=C2C=CC(=CC2=CC=C1)O                                                                                                                                                                                :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10878:NC1=C2C(=CC=CC2=CC=C1)O                                                                                                                                                                                :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10886:CC1=C(C=O)C2=C(N1)C=CC=C2                                                                                                                                                                              :      3.6748:      8.6130:      7.9091:      0.7039:      0.0000:    YES   
*:          10901:COC1=CC2=C(C=C1)N=C(O)C=C2                                                                                                                                                                             :      5.0487:     11.3730:      9.4280:      1.9450:      0.0000:    YES   
*:          10910:OC(=O)C=CC(=O)NC1=CC=CC=C1                                                                                                                                                                             :      5.8590:     13.8180:     10.3238:      3.4942:      0.0000:    YES   
*:          10928:NC1=CC=CC2=CC=CC(=C12)S(O)(=O)=O                                                                                                                                                                       :      7.8377:     13.0610:     12.5113:      0.5497:      0.0001:    YES   
*:          10933:OC(=O)C[CH]1SC2=C(NC1=O)C=CC=C2                                                                                                                                                                        :      7.0346:     15.2290:     11.6235:      3.6055:      0.0001:    YES   
*:          10959:NC1=C2C(=CC=CC2=CC(=C1)S(O)(=O)=O)O                                                                                                                                                                    :     10.6874:     17.0440:     15.6617:      1.3823:      0.0001:    YES   
*:          11005:NC1=C(C=NC=N1)C2=CC=CC=C2                                                                                                                                                                              :      4.7518:     10.1010:      9.0998:      1.0012:      0.0000:    YES   
*:          11011:CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O                                                                                                                                                                        :      8.5762:     18.9710:     13.3278:      5.6432:      0.0001:    YES   
*:          11014:NC1=CC=C(C=C1)N2NC(=O)C=CC2=O                                                                                                                                                                          :      8.6112:     13.3180:     13.3665:     -0.0485:      0.0001:    YES   
*:          11020:OC1(CC2=CC=CC=N2)C(=O)NC(=O)NC1=O                                                                                                                                                                      :     10.0771:     17.5950:     14.9870:      2.6080:      0.0001:    YES   
*:          11024:CCOC(=O)C1=C(C(=NC(=C1C#N)O)C)[N+]([O-])=O                                                                                                                                                             :      9.2365:     15.5780:     14.0577:      1.5203:      0.0001:    YES   
*:          11042:NNC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                             :      5.9931:     12.0440:     10.4721:      1.5719:      0.0000:    YES   
*:          11054:CNC(=O)C(=O)C1=CNC2=C1C=CC=C2                                                                                                                                                                          :      9.0424:     14.4980:     13.8432:      0.6548:      0.0000:    YES   
*:          11056:NNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                            :      7.5585:     11.2240:     12.2026:     -0.9786:      0.0000:    YES   
*:          11064:CC1=C(C)N=C2C=C(C=CC2=N1)C(O)=O                                                                                                                                                                        :      5.5700:     11.1560:     10.0044:      1.1516:      0.0001:    YES   
*:          11082:NC(=S)NC1=C2C=CC=CC2=CC=C1                                                                                                                                                                             :      4.4445:      8.0700:      8.7600:     -0.6900:      0.0001:    YES   
*:          11084:CC1=NN(C2=CC=CC=C2)C(=C1C#N)N                                                                                                                                                                          :      7.9374:     13.2960:     12.6215:      0.6745:      0.0001:    YES   
*:          11098:NC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                       :     11.6324:     16.8630:     16.7065:      0.1565:      0.0001:    YES   
*:          11109:NC1=NC2=C(N=CN2)C(=N1)SCC3=CC=NC=C3                                                                                                                                                                    :     10.6329:     13.5260:     15.6015:     -2.0755:      0.0001:    YES   
*:          11137:OC1=C(C=CC=C1)C=C2CCOC2=O                                                                                                                                                                              :      3.0684:      9.5260:      7.2387:      2.2873:      0.0000:    YES   
*:          11139:CC(C=O)=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                            :      4.2840:      8.5350:      8.5826:     -0.0476:      0.0000:    YES   
*:          11150:OC(=O)[CH]1C[CH]1C2=CC3=C(OCO3)C=C2                                                                                                                                                                    :      5.0969:     10.3990:      9.4813:      0.9177:      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   
*:          11190:CC1=CC=CC2=C1NC=C2CC(O)=O                                                                                                                                                                              :      6.2191:     11.0960:     10.7219:      0.3741:      0.0000:    YES   
*:          11215:COC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O                                                                                                                                                                     :      8.1060:     14.2890:     12.8079:      1.4811:      0.0001:    YES   
*:          11265:CCCC1=NC2=C(C=CC=C2)N=C1O                                                                                                                                                                              :      4.2283:     10.2390:      8.5211:      1.7179:      0.0000:    YES   
*:          11308:CC[C]1(NC(=S)NC1=S)C2=CC=CC=C2                                                                                                                                                                         :      3.0776:      7.5140:      7.2489:      0.2651:      0.0001:    YES   
*:          11316:CC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1                                                                                                                                                                 :      7.2704:     13.3150:     11.8841:      1.4309:      0.0001:    YES   
*:          11331:CCOC(=O)C1=NC2=C(C(=N1)N)C(=NN2C)CC#N                                                                                                                                                                  :     10.6589:     17.2400:     15.6302:      1.6098:      0.0001:    YES   
*:          11332:NNC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NN                                                                                                                                                                   :     14.0887:     20.2600:     19.4220:      0.8380:      0.0001:    YES   
*:          11338:CC(=O)C1=CC2=C(CCC2)C=C1                                                                                                                                                                               :      1.6126:      5.1560:      5.6293:     -0.4733:      0.0000:    YES   
*:          11344:C=CCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                 :      1.7291:      4.7300:      5.7581:     -1.0281:      0.0000:    YES   
*:          11368:COC1=CC2=C(C=C1)C(=O)CCC2                                                                                                                                                                              :      2.3106:      6.4260:      6.4010:      0.0250:      0.0000:    YES   
*:          11384:CCOC(=O)[CH]1O[CH]1C2=CC=CC=C2                                                                                                                                                                         :      2.7306:      6.6640:      6.8653:     -0.2013:      0.0000:    YES   
*:          11404:C=CCOC(=O)OCC1=CC=CC=C1                                                                                                                                                                                :      3.2944:      4.1820:      7.4886:     -3.3066:      0.0000:    YES   
*:          11415:COC1=C(OC)C=C(C=CC(O)=O)C=C1                                                                                                                                                                           :      5.7178:     10.3440:     10.1678:      0.1762:      0.0000:    YES   
*:          11424:CC(=O)OCCOC1=CC2=C(OCO2)C=C1                                                                                                                                                                           :      6.1604:      8.9320:     10.6570:     -1.7250:      0.0000:    YES   
*:          11427:COC1=CC(=CC(=C1OC)OC(C)=O)C(O)=O                                                                                                                                                                       :      7.2262:     11.3400:     11.8353:     -0.4953:      0.0000:    YES   
*:          11430:CC1=CC=C2C=CC=CC2=[N+]1C                                                                                                                                                                               :      8.2994:     10.7900:     13.0218:     -2.2318:      0.0000:    YES   
*:          11431:C1CN=C(C1)CC2=CC=CC=C2                                                                                                                                                                                 :      1.6513:      3.3940:      5.6721:     -2.2781:      0.0000:    YES   
*:          11441:O=C1CCCC[CH]1C2=CC=NC=C2                                                                                                                                                                               :      1.6198:      8.2680:      5.6373:      2.6307:      0.0000:    YES   
*:          11443:CCC1=CC(=C(OC)C=C1)CC#N                                                                                                                                                                                :      3.5014:      6.6700:      7.7174:     -1.0474:      0.0001:    YES   
*:          11453:CN(C)C1=CC=C(C=CC(O)=O)C=C1                                                                                                                                                                            :      6.1096:      9.6860:     10.6009:     -0.9149:      0.0000:    YES   
*:          11455:C[C]1(CO)COC(=N1)C2=CC=CC=C2                                                                                                                                                                           :      2.7511:      9.8860:      6.8879:      2.9981:      0.0001:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                          :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11468:CC=CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                              :      3.8525:      7.5990:      8.1056:     -0.5066:      0.0000:    YES   
*:          11472:O=C1OCCN1CCC2=CC=CC=C2                                                                                                                                                                                 :      3.3058:      8.0450:      7.5012:      0.5438:      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   
*:          11479:COC1=C(NC(=O)CC(C)=O)C=CC=C1                                                                                                                                                                           :      5.2025:     12.6090:      9.5981:      3.0109:      0.0000:    YES   
*:          11480:COC1=CC=C2C(=O)[CH](N)CC2=C1OC                                                                                                                                                                         :      5.7150:     10.4650:     10.1646:      0.3004:      0.0000:    YES   
*:          11481:OC(=O)CCCC(=O)NC1=CC=CC=C1                                                                                                                                                                             :      5.4337:     13.0920:      9.8536:      3.2384:      0.0000:    YES   
*:          11492:OC1=C(C=CC=C1)C(=O)N2CCOCC2                                                                                                                                                                            :      4.7771:     11.0190:      9.1277:      1.8913:      0.0000:    YES   
*:          11517:CC(=O)OCCOC(=O)NC1=CC=CC=C1                                                                                                                                                                            :      6.8263:     10.1610:     11.3932:     -1.2322:      0.0000:    YES   
*:          11523:COC1=CC(=CC=C1O)C=C(C)C[N+]([O-])=O                                                                                                                                                                    :      3.3786:     10.6220:      7.5816:      3.0404:      0.0000:    YES   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                                            :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11529:CC(C)OC(=O)NC1=CC(=CC=C1)C(O)=O                                                                                                                                                                        :      8.4546:     12.1110:     13.1933:     -1.0823:      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   
*:          11540:CCOC(=O)C1=C(NC=C1CCC(O)=O)C(O)=O                                                                                                                                                                      :     10.8705:     16.7700:     15.8642:      0.9058:      0.0000:    YES   
*:          11603:CC1(C)CC(=O)N(N1)C2=CC=CC=C2                                                                                                                                                                           :      5.2999:      9.3870:      9.7057:     -0.3187:      0.0000:    YES   
*:          11613:CC(=O)C(CCC#N)(CCC#N)C(C)=O                                                                                                                                                                            :      5.3326:     13.7500:      9.7419:      4.0081:      0.0001:    YES   
*:          11683:CCN1C[CH](O)C2=CC(=NNC(N)=O)C(=O)C=C12                                                                                                                                                                 :     12.0963:     18.8010:     17.2193:      1.5817:      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   
*:          11694:COC1=NC=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1                                                                                                                                                       :     13.5298:     18.7700:     18.8041:     -0.0341:      0.0002:    YES   
*:          11702:CC1=CC(=C(C)C=C1)OCC=C                                                                                                                                                                                 :      1.9209:      3.2920:      5.9701:     -2.6781:      0.0000:    YES   
*:          11711:COC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                  :      0.9392:      3.5200:      4.8848:     -1.3648:      0.0000:    YES   
*:          11729:COC1=C(OC)C=C(CC=C)C=C1                                                                                                                                                                                :      1.9138:      4.5640:      5.9622:     -1.3982:      0.0000:    YES   
*:          11734:COC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                              :      1.8432:      4.1710:      5.8843:     -1.7133:      0.0000:    YES   
*:          11737:COC1=CC=C(C[CH](C)C=O)C=C1                                                                                                                                                                             :      1.1661:      6.2430:      5.1356:      1.1074:      0.0000:    YES   
*:          11747:O=CCCCOCC1=CC=CC=C1                                                                                                                                                                                    :      0.6189:      6.9470:      4.5307:      2.4163:      0.0000:    YES   
*:          11776:CCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                            :      3.9662:      5.4100:      8.2313:     -2.8213:      0.0000:    YES   
*:          11780:CCOC(=O)C1=CC=CC(=C1)OCC                                                                                                                                                                               :      3.5541:      5.4410:      7.7757:     -2.3347:      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   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                                           :      5.6630:      7.2270:     10.1072:     -2.8802:      0.0000:    YES   
*:          11845:C1CCC(C1)CC2=CC=CN=C2                                                                                                                                                                                  :      1.3720:      4.8510:      5.3633:     -0.5123:      0.0000:    YES   
*:          11854:CCCC(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                :      3.3485:      7.9210:      7.5483:      0.3727:      0.0000:    YES   
*:          11869:CNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                              :      4.1659:      8.0240:      8.4520:     -0.4280:      0.0000:    YES   
*:          11881:CC(C)C(=O)[CH](C)C1=CC=CC=N1                                                                                                                                                                           :      1.0270:      7.9140:      4.9819:      2.9321:      0.0000:    YES   
*:          11903:COC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                :      5.0041:      8.6400:      9.3787:     -0.7387:      0.0000:    YES   
*:          11924:COC1=CC=C(C=C1)C=NCCCO                                                                                                                                                                                 :      2.8612:      8.8270:      7.0096:      1.8174:      0.0000:    YES   
*:          11939:COC1=CC=C(C=C1)[CH](C)CC(N)=O                                                                                                                                                                          :      3.2574:     10.0260:      7.4476:      2.5784:      0.0000:    YES   
*:          11945:C[CH](O)C(=O)N(CCO)C1=CC=CC=C1                                                                                                                                                                         :      6.8919:      8.8960:     11.4658:     -2.5698:      0.0000:    YES   
*:          11949:C[CH](COC1=C(C)C=CC=C1)OC(N)=O                                                                                                                                                                         :      4.6500:      9.4780:      8.9872:      0.4908:      0.0000:    YES   
*:          11966:CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2                                                                                                                                                                        :      5.4553:      7.8120:      9.8775:     -2.0655:      0.0001:    YES   
*:          11968:CCOC(=O)C1=C(C)C(=C(O)N=C1O)CC                                                                                                                                                                         :      6.8442:     11.8760:     11.4130:      0.4630:      0.0000:    YES   
*:          11978:CC(C)C1=CC=C(C=C1)C=NNC(N)=O                                                                                                                                                                           :      5.8319:      9.8150:     10.2938:     -0.4788:      0.0000:    YES   
*:          12007:CCN(CC)C(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                        :     10.2246:     15.5360:     15.1501:      0.3859:      0.0001:    YES   
*:          12024:NC1=NC=NC2=C1N=CN2[C]3(CO)O[CH](CO)[CH](O)[CH]3O                                                                                                                                                       :     16.8778:     23.2680:     22.5055:      0.7625:      0.0001:    YES   
*:          12040:CN(C)CC(=O)NC1=C(C)C=CC=C1                                                                                                                                                                             :      5.8374:     10.1710:     10.3000:     -0.1290:      0.0000:    YES   
*:          12044:CC(C)CCON=CC1=CC=NC=C1                                                                                                                                                                                 :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12058:CN(C)CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                            :      6.0622:     11.0930:     10.5485:      0.5445:      0.0000:    YES   
*:          12067:CN(C)S(=O)(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                        :      6.9547:      5.9510:     11.5351:     -5.5841:      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   
*:          12089:CCOC(=O)C1=CC(=CC(=C1)NS(C)(=O)=O)NS(C)(=O)=O                                                                                                                                                          :      7.0052:     11.6660:     11.5910:      0.0750:      0.0001:    YES   
*:          12094:CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O                                                                                                                                                                      :      8.6536:     10.0770:     13.4133:     -3.3363:      0.0001:    YES   
*:          12098:NNC(=O)CC(CC(=O)NN)C1=CC=CC=C1                                                                                                                                                                         :      9.6056:     17.1750:     14.4659:      2.7091:      0.0000:    YES   
*:          12100:CCC(CC)C=NNC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                                                                   :      4.4272:      9.9670:      8.7409:      1.2261:      0.0001:    YES   
*:          12102:CCCCN1C(=S)NC2=C1N(C)C(=O)N(C)C2=O                                                                                                                                                                     :      8.8629:      9.6930:     13.6447:     -3.9517:      0.0001:    YES   
*:          12201:CCCCCCC1=CC=CN=C1                                                                                                                                                                                      :      0.7767:      4.4930:      4.7051:     -0.2121:      0.0000:    YES   
*:          12223:C[CH](O)CN(C)CC1=CC=CC=C1                                                                                                                                                                              :      4.4284:      9.7210:      8.7422:      0.9788:      0.0000:    YES   
*:          12238:C[N+](C)(C)CC(=O)C1=CC(=C(O)C=C1)O                                                                                                                                                                     :     12.1936:     23.1200:     17.3269:      5.7931:      0.0000:    YES   
*:          12245:CCOC(=O)[CH]1CN(CC(C)C)C(=O)C1=O                                                                                                                                                                       :      5.1112:     12.1550:      9.4971:      2.6579:      0.0000:    YES   
*:          12256:CC1=C(CN2CCCCC2)C(=NC(=N1)S)O                                                                                                                                                                          :      6.1591:     12.1460:     10.6556:      1.4904:      0.0001:    YES   
*:          12269:CCCNC1=NC=C2N=CN(CCC)C2=N1                                                                                                                                                                             :      7.9167:      7.4410:     12.5986:     -5.1576:      0.0001:    YES   
*:          12302:CCCC[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                           :      5.6538:      8.1750:     10.0970:     -1.9220:      0.0001:    YES   
*:          12329:CN(C)CCN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                           :     10.5667:     13.9470:     15.5284:     -1.5814:      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   
*:          12368:CCOC(=O)[CH]1CCCCCCC1=O                                                                                                                                                                                :      1.4170:      6.5450:      5.4130:      1.1320:      0.0000:    YES   
*:          12376:CC(=O)OC[CH]1COC2(CCCCC2)O1                                                                                                                                                                            :      4.1883:      6.8930:      8.4768:     -1.5838:      0.0000:    YES   
*:          12386:COC(=O)CCC(CCC(=O)OC)C(=O)OC                                                                                                                                                                           :      5.9522:      8.5100:     10.4269:     -1.9169:      0.0000:    YES   
*:          12388:COCCOC(=O)CC(=C)C(=O)OCCOC                                                                                                                                                                             :      4.6702:     10.0790:      9.0095:      1.0695:      0.0000:    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   
*:          12434:CCOC(=O)N1CCN([CH](C)C1)C(=O)OCC                                                                                                                                                                       :      7.7674:      8.9710:     12.4336:     -3.4626:      0.0000:    YES   
*:          12438:CC1(C)NC(=N)SC2(C)CCC1CC2                                                                                                                                                                              :      3.4296:      8.0000:      7.6381:      0.3619:      0.0000:    YES   
*:          12443:CO[CH]1C[CH]2CC[C]1(C)C2(C)C                                                                                                                                                                           :     -0.0075:      2.6680:      3.8382:     -1.1702:      0.0000:    YES   
*:          12458:OC(=O)CCCCC1CCCCC1                                                                                                                                                                                     :      0.5193:      5.5100:      4.4206:      1.0894:      0.0000:    YES   
*:          12481:CC1CCC(CC1)OC(=O)C(C)C                                                                                                                                                                                 :      1.7150:      3.1270:      5.7425:     -2.6155:      0.0000:    YES   
*:          12503:OCCCC[CH]1COC2(CCCC2)O1                                                                                                                                                                                :      2.1222:      8.4600:      6.1927:      2.2673:      0.0000:    YES   
*:          12504:CCOC[CH]1COC2(CCCCC2)O1                                                                                                                                                                                :      1.9495:      6.0780:      6.0018:      0.0762:      0.0000:    YES   
*:          12506:CCCCCC(C)(CC(O)=O)CC(O)=O                                                                                                                                                                              :      5.3601:     10.4060:      9.7723:      0.6337:      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   
*:          12538:CCC#CCN(C(C)C)C(C)C                                                                                                                                                                                    :      1.2825:      4.6580:      5.2643:     -0.6063:      0.0001:    YES   
*:          12561:CCOC(=O)C(CCN(C)C)C(=O)OCC                                                                                                                                                                             :      5.6121:      9.1920:     10.0509:     -0.8589:      0.0000:    YES   
*:          12577:C1CCN(CC1)CN2CCCCC2                                                                                                                                                                                    :      3.9697:      5.2150:      8.2351:     -3.0201:      0.0000:    YES   
*:          12622:CCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                :      0.6264:      3.6680:      4.5390:     -0.8710:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                     :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12646:CCCCC[CH](CCC)COC=O                                                                                                                                                                                    :     -0.6751:      2.5130:      3.1002:     -0.5872:      0.0000:    YES   
*:          12653:CCCCCOC(=O)CCCCC                                                                                                                                                                                       :      0.3525:      2.7720:      4.2362:     -1.4642:      0.0000:    YES   
*:          12659:CCCCC[C]1(C)O[CH](C)[CH](C)O1                                                                                                                                                                          :      2.3222:      3.6680:      6.4137:     -2.7457:      0.0000:    YES   
*:          12672:CCCCCC[C]1(C)OC[CH](CO)O1                                                                                                                                                                              :      2.9364:      8.1040:      7.0928:      1.0112:      0.0000:    YES   
*:          12691:CCN(CC)CCC1CCCC1                                                                                                                                                                                       :      0.9815:      3.8100:      4.9316:     -1.1216:      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   
*:          12878:NC(=O)C1=CC2=C(C=CC=C2)C=C1O                                                                                                                                                                           :      5.3764:     10.5480:      9.7903:      0.7577:      0.0000:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                         :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12898:COC1=CC=C(C=C1)C=C2SC(=O)NC2=O                                                                                                                                                                         :      6.4093:      8.2090:     10.9322:     -2.7232:      0.0001:    YES   
*:          12920:CC1=CC(=C(C#N)C2=C(C#N)C(=N)NN12)C                                                                                                                                                                     :     10.2244:     13.2490:     15.1499:     -1.9009:      0.0002:    YES   
*:          12925:CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                       :     10.4623:     16.9390:     15.4129:      1.5261:      0.0001:    YES   
*:          12941:C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                               :      1.1483:      3.3830:      5.1160:     -1.7330:      0.0000:    YES   
*:          12943:C1=CC=C(C=CC2=CC=CC=N2)N=C1                                                                                                                                                                            :      2.3889:      9.6740:      6.4875:      3.1865:      0.0000:    YES   
*:          12982:OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                  :      6.9772:     11.1630:     11.5601:     -0.3971:      0.0001:    YES   
*:          12998:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)O                                                                                                                                                            :     11.5432:     19.1280:     16.6079:      2.5201:      0.0001:    YES   
*:          13023:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CN=C2)C=C1                                                                                                                                                               :      6.8764:     11.6740:     11.4485:      0.2255:      0.0001:    YES   
*:          13046:CSC1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                       :      7.8202:     12.0870:     12.4920:     -0.4050:      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   
*:          13084:COC1=CC2=C(C=CC=C2)C=CC1=O                                                                                                                                                                             :      2.4550:      7.0840:      6.5606:      0.5234:      0.0000:    YES   
*:          13102:COC1=C(C=C2C=CC=CC2=C1)C(O)=O                                                                                                                                                                          :      5.0075:      9.2030:      9.3825:     -0.1795:      0.0000:    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   
*:          13106:OS(=O)(=O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                                                                    :      5.7094:      9.8790:     10.1584:     -0.2794:      0.0001:    YES   
*:          13111:CC(=O)C1=C2OC(=O)C=C(C)C2=CC=C1O                                                                                                                                                                       :      5.3047:      8.5850:      9.7110:     -1.1260:      0.0000:    YES   
*:          13112:CCOC(=O)C1=C(O)C2=CC=CC=C2C1=O                                                                                                                                                                         :      6.1235:     12.2170:     10.6163:      1.6007:      0.0000:    YES   
*:          13126:N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                              :      2.6634:      5.9790:      6.7910:     -0.8120:      0.0000:    YES   
*:          13140:NC1=CC2=C3C(=CC=CC3=C1O)CC2                                                                                                                                                                            :      5.5021:     10.9830:      9.9293:      1.0537:      0.0001:    YES   
*:          13171:CC(=O)N1C=C(C(C)=O)C2=C1C=CC=C2                                                                                                                                                                        :      4.3629:      9.1390:      8.6698:      0.4692:      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   
*:          13184:COC1=CC2=C(SCC(O)=O)C=CN=C2C=C1                                                                                                                                                                        :      7.0049:     14.0540:     11.5907:      2.4633:      0.0001:    YES   
*:          13187:NC1=CC=C(C=C1)C2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                  :      7.8163:     13.1660:     12.4876:      0.6784:      0.0001:    YES   
*:          13194:CCOC(=O)C1=NC(=C2C=CC=CC2=C1O)O                                                                                                                                                                        :      7.8922:     13.0950:     12.5715:      0.5235:      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   
*:          13212:NN=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                           :      4.4963:     10.1040:      8.8173:      1.2867:      0.0000:    YES   
*:          13222:NC(=O)SCC(=O)NC1=CC2=CC=CN=C2C=C1                                                                                                                                                                      :      9.6245:     13.8830:     14.4868:     -0.6038:      0.0001:    YES   
*:          13237:NC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                   :     15.2788:     20.9470:     20.7377:      0.2093:      0.0001:    YES   
*:          13242:C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                       :      9.6823:     13.9140:     14.5506:     -0.6366:      0.0001:    YES   
*:          13285:CC1=NC(=NC(=C1)C)C2=CC=CC=C2                                                                                                                                                                           :      3.6259:      6.5640:      7.8551:     -1.2911:      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   
*:          13305:CCOC(=O)NC1=CC2=C(C=CC=C2)N=C1                                                                                                                                                                         :      5.9783:     11.4320:     10.4557:      0.9763:      0.0000:    YES   
*:          13317:CCOC1=CC=C(C=C1)C=C2NC(=S)NC2=O                                                                                                                                                                        :      5.5992:     10.5390:     10.0366:      0.5024:      0.0001:    YES   
*:          13327:CCOC(=O)C1=NN(C=C1O)C2=CC=CC=C2                                                                                                                                                                        :      6.8942:     13.9240:     11.4683:      2.4557:      0.0000:    YES   
*:          13334:COC1(CC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                     :      7.0017:     11.1100:     11.5871:     -0.4771:      0.0001:    YES   
*:          13361:COC(=O)C1=C(NC(C)=O)C=C(C(=O)OC)C(=C1)[N+]([O-])=O                                                                                                                                                     :      9.3549:     14.9960:     14.1887:      0.8073:      0.0001:    YES   
*:          13417:CC(=O)C(C(C)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                        :      3.1825:     11.3530:      7.3649:      3.9881:      0.0000:    YES   
*:          13460:CC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                        :      3.9263:      7.2800:      8.1872:     -0.9072:      0.0000:    YES   
*:          13469:CC1=CC2=C(C(=C1)C)C(=CN2)CC(O)=O                                                                                                                                                                       :      6.0372:     11.0530:     10.5208:      0.5322:      0.0000:    YES   
*:          13475:CCOC(=O)[C](C)(C#N)C1=CC=CC=C1                                                                                                                                                                         :      3.8001:      7.9870:      8.0477:     -0.0607:      0.0001:    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   
*:          13496:O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2S1)[CH](O)C(O)=O                                                                                                                                                    :     14.5828:     16.2610:     19.9683:     -3.7073:      0.0001:    YES   
*:          13522:CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CO3                                                                                                                                                                       :      7.9261:     12.5420:     12.6091:     -0.0671:      0.0001:    YES   
*:          13540:C1C[CH](OC=C1)C2NC3=CC=CC=C3N2                                                                                                                                                                         :      6.0160:      7.4910:     10.4974:     -3.0064:      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   
*:          13545:CC1=CC=CC2=C1NC=C2C[CH](N)C(O)=O                                                                                                                                                                       :      8.0583:     13.6600:     12.7552:      0.9048:      0.0001:    YES   
*:          13571:COC(=O)CCC1=CC=C(C=C1)N(N=O)C(C)=O                                                                                                                                                                     :      6.3910:     10.6060:     10.9120:     -0.3060:      0.0000:    YES   
*:          13573:CCOC(=O)C1=CC=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                    :      9.5463:     12.0560:     14.4002:     -2.3442:      0.0001:    YES   
*:          13575:NC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                 :     10.7649:     17.6090:     15.7475:      1.8615:      0.0001:    YES   
*:          13607:CCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                   :     12.1476:     14.9710:     17.2760:     -2.3050:      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   
*:          13650:CC1(C)CCC2=C(O1)C=CC(=C2)C(O)=O                                                                                                                                                                        :      5.2468:      8.1370:      9.6471:     -1.5101:      0.0000:    YES   
*:          13672:CC(=O)CCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                           :      3.4841:      7.1940:      7.6983:     -0.5043:      0.0000:    YES   
*:          13694:OC(=O)C(CCCC1=CC=CC=C1)C(O)=O                                                                                                                                                                          :      4.9302:     12.1140:      9.2970:      2.8170:      0.0000:    YES   
*:          13704:CCCC(=O)OC1=CC=C(C=C1)C(=O)OC                                                                                                                                                                          :      5.5597:      6.1330:      9.9930:     -3.8600:      0.0000:    YES   
*:          13705:CC1=CC(=C(O)C(=C1)C)C(=O)CCC(O)=O                                                                                                                                                                      :      6.7648:     10.8100:     11.3252:     -0.5152:      0.0000:    YES   
*:          13721:CC1=CC(C)(C)NC2=C1C=CC=C2                                                                                                                                                                              :      3.1462:      5.5110:      7.3247:     -1.8137:      0.0000:    YES   
*:          13740:S=C(CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                                              :      1.5488:      7.7640:      5.5587:      2.2053:      0.0000:    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   
*:          13833:C[C](CO)(NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                    :      9.7007:     16.1730:     14.5710:      1.6020:      0.0001:    YES   
*:          13856:C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O                                                                                                                                                                     :      9.0438:     12.6800:     13.8447:     -1.1647:      0.0000:    YES   
*:          13859:CCOC1=CC=C(N[CH]2CNC(=O)NC2=O)C=C1                                                                                                                                                                     :     10.3780:     14.0320:     15.3198:     -1.2878:      0.0001:    YES   
*:          13861:CCCC1=NN=C(NS(=O)(=O)C2=CC=C(C)C=C2)O1                                                                                                                                                                 :      6.5078:      9.5750:     11.0411:     -1.4661:      0.0001:    YES   
*:          13893:CC(C)=C(C)C(=O)NNC1=CC=CC=C1                                                                                                                                                                           :      5.2495:     10.2810:      9.6500:      0.6310:      0.0000:    YES   
*:          13902:CC1=CC(=C(C(=C1)C)C(=O)CSC(N)=N)C                                                                                                                                                                      :      5.5720:     12.3630:     10.0065:      2.3565:      0.0000:    YES   
*:          13908:COC(=O)CCC(C)=NNC1=CC=CC=C1                                                                                                                                                                            :      4.5318:      7.5470:      8.8566:     -1.3096:      0.0000:    YES   
*:          13916:O=S(=O)(NN=C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                        :      3.3471:      5.6880:      7.5468:     -1.8588:      0.0001:    YES   
*:          13922:CCCNCC(=O)NC1=C(C=CC=C1)C(O)=O                                                                                                                                                                         :      9.6275:     15.0060:     14.4900:      0.5160:      0.0000:    YES   
*:          13929:CC1=CC=C2N=C(NC2=C1)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                            :     12.2495:     14.7280:     17.3887:     -2.6607:      0.0001:    YES   
*:          13947:S=C(NC1=CC=CC=C1)N2CCCCC2                                                                                                                                                                              :      3.5059:      6.3640:      7.7223:     -1.3583:      0.0001:    YES   
*:          13948:CCO[CH]1CCC[CH](O1)N2C=NC3=C(S)N=CN=C23                                                                                                                                                                :      8.2888:     11.7240:     13.0100:     -1.2860:      0.0001:    YES   
*:          13961:COC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)OC                                                                                                                                                   :     15.4881:     19.0380:     20.9691:     -1.9311:      0.0002:    YES   
*:          13982:CC(C)C(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                            :      1.1355:      4.6760:      5.1019:     -0.4259:      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   
*:          14065:CC[CH](C)OC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                      :      4.5986:      5.2870:      8.9304:     -3.6434:      0.0000:    YES   
*:          14066:CC(C)CCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                            :      3.7272:      4.8510:      7.9671:     -3.1161:      0.0000:    YES   
*:          14084:COC1=C(OC)C=C(C[CH](C)C=O)C=C1                                                                                                                                                                         :      2.5269:      7.4710:      6.6401:      0.8309:      0.0000:    YES   
*:          14094:COC1=CC(=C(CCCC(O)=O)C=C1)C                                                                                                                                                                            :      4.3246:      8.2930:      8.6275:     -0.3345:      0.0000:    YES   
*:          14107:CCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                           :      4.9150:      7.1820:      9.2802:     -2.0982:      0.0000:    YES   
*:          14118:CCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                             :      3.4010:      6.2520:      7.6064:     -1.3544:      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   
*:          14145:CCCC(=O)N(CC)C1=CC=CC=C1                                                                                                                                                                               :      2.8369:      6.5290:      6.9828:     -0.4538:      0.0000:    YES   
*:          14146:CCCC(=O)NCCC1=CC=CC=C1                                                                                                                                                                                 :      3.2609:      8.3330:      7.4515:      0.8815:      0.0000:    YES   
*:          14166:CCOC1=CC2=C(C=C1)[CH](C)NCC2                                                                                                                                                                           :      3.4243:      7.1670:      7.6322:     -0.4652:      0.0000:    YES   
*:          14180:CC(C)OC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                         :      4.3783:      7.1670:      8.6868:     -1.5198:      0.0000:    YES   
*:          14183:O=C1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3                                                                                                                                                                     :      3.7441:      7.1050:      7.9858:     -0.8808:      0.0001:    YES   
*:          14192:CCCCN[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                           :      5.6046:      9.3320:     10.0425:     -0.7105:      0.0000:    YES   
*:          14200:CCOC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                               :      4.8580:      8.5170:      9.2172:     -0.7002:      0.0000:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                           :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14223:OCCN(CCO)C(=O)CC1=CC=CC=C1                                                                                                                                                                             :      5.5308:     13.9870:      9.9610:      4.0260:      0.0000:    YES   
*:          14226:C[C](N)(CCOCC1=CC=CC=C1)C(O)=O                                                                                                                                                                         :      5.5311:     11.6040:      9.9613:      1.6427:      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   
*:          14260:COC1=C(OC(C)C)C=CC(=C1)C=NNC(N)=S                                                                                                                                                                      :      6.3819:      9.6780:     10.9019:     -1.2239:      0.0001:    YES   
*:          14316:CC(=O)N1CC[N+](C)(C)C2=C1C=CC=C2                                                                                                                                                                       :      9.4535:     18.1640:     14.2977:      3.8663:      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   
*:          14392:CC(C)=C1[CH]2CC[CH]1[CH]3COC[CH]23                                                                                                                                                                     :     -0.0931:      3.7120:      3.7436:     -0.0316:      0.0001:    YES   
*:          14397:CCCCCCC1=C(O)C=C(O)C=C1                                                                                                                                                                                :      4.4135:      9.5770:      8.7257:      0.8513:      0.0000:    YES   
*:          14429:OC(=O)C=C(CCC1CCCCC1)C(O)=O                                                                                                                                                                            :      4.1062:     11.1680:      8.3861:      2.7819:      0.0000:    YES   
*:          14432:OC(=O)[CH](CC[CH](CC=C)C(O)=O)CC=C                                                                                                                                                                     :      4.5212:     10.5380:      8.8449:      1.6931:      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   
*:          14452:CCCCCCC1=CC=CC(=N1)C                                                                                                                                                                                   :      0.2386:      4.4510:      4.1102:      0.3408:      0.0000:    YES   
*:          14491:CCNC[CH](O)CC1=C(OC)C=CC=C1                                                                                                                                                                            :      6.2132:     11.1670:     10.7154:      0.4516:      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   
*:          14535:CC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                          :      7.6072:     16.5420:     12.2565:      4.2855:      0.0000:    YES   
*:          14538:CN(C)CC1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                           :      7.4485:     12.7750:     12.0811:      0.6939:      0.0000:    YES   
*:          14553:CC(=O)CC(C)=NCCN=C(C)CC(C)=O                                                                                                                                                                           :      2.9682:      9.2250:      7.1280:      2.0970:      0.0000:    YES   
*:          14564:CCOC(=O)N1CC(=C(C)CN1C(=O)OCC)C                                                                                                                                                                        :      7.2824:      7.3690:     11.8975:     -4.5285:      0.0000:    YES   
*:          14593:O=C(OC1CCCC1)C2CCCCC2                                                                                                                                                                                  :      1.2887:      3.3600:      5.2712:     -1.9112:      0.0000:    YES   
*:          14630:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC                                                                                                                                                                       :      8.4608:      9.1940:     13.2002:     -4.0062:      0.0000:    YES   
*:          14649:CCCC[CH](CC)CNC(=O)C=CC(O)=O                                                                                                                                                                           :      5.6135:     12.3570:     10.0524:      2.3046:      0.0000:    YES   
*:          14655:COC(=O)CCN(CCC(=O)OC)CCC(=O)OC                                                                                                                                                                         :      8.3536:     11.9390:     13.0817:     -1.1427:      0.0000:    YES   
*:          14748:C[CH](CCOCC=O)CCC=C(C)C                                                                                                                                                                                :      0.2020:      4.1260:      4.0698:      0.0562:      0.0000:    YES   
*:          14754:CCCC(=O)OCCCC[CH]1CCCO1                                                                                                                                                                                :      1.7842:      5.9590:      5.8190:      0.1400:      0.0000:    YES   
*:          14758:CCCCCC[C](C)(OC(C)=O)C(C)=O                                                                                                                                                                            :      1.4400:      5.2170:      5.4385:     -0.2215:      0.0000:    YES   
*:          14797:CCCC#CCN(CCC)CCC                                                                                                                                                                                       :      1.2533:      4.5350:      5.2321:     -0.6971:      0.0001:    YES   
*:          14811:CCN[CH](CCC1CCCCC1)C(O)=O                                                                                                                                                                              :      4.2094:      7.8570:      8.5001:     -0.6431:      0.0000:    YES   
*:          14836:C1CCN(CC1)CC[CH]2CCCCN2                                                                                                                                                                                :      3.6854:      7.8100:      7.9209:     -0.1109:      0.0000:    YES   
*:          14845:C(CN1CCOCC1)OCCN2CCOCC2                                                                                                                                                                                :      6.0041:     13.7570:     10.4842:      3.2728:      0.0000:    YES   
*:          14850:CC(C)NC(=O)OCCOCCOC(=O)NC(C)C                                                                                                                                                                          :      8.6038:     10.9830:     13.3583:     -2.3753:      0.0000:    YES   
*:          14854:CC(C)NC1=NC(=NC(=N1)NC(C)C)NC(C)C                                                                                                                                                                      :     10.0960:     10.9590:     15.0079:     -4.0489:      0.0001:    YES   
*:          14855:CC(C)(C)C(=O)C(C)(C)C(C)(C)C                                                                                                                                                                           :     -0.2164:      3.1970:      3.6072:     -0.4102:      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   
*:          14892:CCCCCCCC(=O)OCCCC                                                                                                                                                                                      :      1.1815:      2.6480:      5.1527:     -2.5047:      0.0000:    YES   
*:          14933:CCCCCCCC(=O)N(CC)CC                                                                                                                                                                                    :      1.7396:      6.2840:      5.7697:      0.5143:      0.0000:    YES   
*:          14937:CCCCCCCC(=O)NCCCC                                                                                                                                                                                      :      2.1636:      6.5020:      6.2384:      0.2636:      0.0000:    YES   
*:          14943:CCCCN(CCCC)CC1OCCO1                                                                                                                                                                                    :      2.3291:      7.0950:      6.4214:      0.6736:      0.0000:    YES   
*:          14956:CCCCCCCCCCCC                                                                                                                                                                                           :     -1.6476:     -0.9710:      2.0250:     -2.9960:      0.0000:    YES   
*:          14959:CCCCCCCCCCCC(=O)NN                                                                                                                                                                                     :      2.8704:      9.1000:      7.0199:      2.0801:      0.0000:    YES   
*:          14990:CCC[C](C)(O)CC[C](C)(O)CCC                                                                                                                                                                             :      3.0272:      5.6540:      7.1931:     -1.5391:      0.0000:    YES   
*:          14995:CCCCCCCCCCCCS(O)(=O)=O                                                                                                                                                                                 :      3.3152:      6.5470:      7.5115:     -0.9645:      0.0000:    YES   
*:          15030:CCCCCCCCCC[N+](C)(C)N                                                                                                                                                                                  :      6.4427:     14.1920:     10.9691:      3.2229:      0.0000:    YES   
*:          15036:[O-][N+](=O)C1=C2C=CC=C3C(=O)OC(=O)C(=C23)C=C1                                                                                                                                                         :      7.9042:      8.5020:     12.5849:     -4.0829:      0.0001:    YES   
*:          15040:[N-]=[N+]=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                  :      3.5842:      5.4930:      7.8090:     -2.3160:      0.0001:    YES   
*:          15086:[O-][N+]1=C2C=CC=CC2=[N+]([O-])C3=C1C=CC=C3                                                                                                                                                            :      2.8973:     17.5560:      7.0496:     10.5064:      0.0001:    YES   
*:          15094:OC(=O)C1=C(SC2=CC=C(C=N2)[N+]([O-])=O)C=CC=C1                                                                                                                                                          :      5.5782:     12.8960:     10.0134:      2.8826:      0.0001:    YES   
*:          15157:O=C1OCCC1=CC2=CC=C(C=C2)C#N                                                                                                                                                                            :      3.9266:      7.5590:      8.1875:     -0.6285:      0.0001:    YES   
*:          15166:CC(=O)OC1=CC=C(C=C1)N2C(=O)C=CC2=O                                                                                                                                                                     :      7.2819:      9.4070:     11.8969:     -2.4899:      0.0000:    YES   
*:          15170:N1C2=CC=CC=C2SC3=C1C=CC=C3                                                                                                                                                                             :      3.4348:      7.5560:      7.6438:     -0.0878:      0.0001:    YES   
*:          15185:OC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1                                                                                                                                                 :      7.8164:     13.4290:     12.4878:      0.9412:      0.0001:    YES   
*:          15211:O=C1NN(C2=CC=CC=C2)C3=C1C=CC=C3                                                                                                                                                                        :      5.6326:      9.9240:     10.0735:     -0.1495:      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   
*:          15234:OC1=CC=C(C=C1C(=O)NC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                            :      6.8627:     12.2000:     11.4334:      0.7666:      0.0001:    YES   
*:          15293:O=C(C=CC1=CC=CO1)C=CC2=CC=CO2                                                                                                                                                                          :      3.0087:      7.5610:      7.1727:      0.3883:      0.0000:    YES   
*:          15321:CC1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                                           :      4.2550:      6.5090:      8.5506:     -2.0416:      0.0001:    YES   
*:          15330:O=CNC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                           :      4.3480:      9.1880:      8.6534:      0.5346:      0.0000:    YES   
*:          15359:OC(=O)CC1=CC(=NC=C1)C2=CC=CC=C2                                                                                                                                                                        :      4.2971:     11.3530:      8.5971:      2.7559:      0.0000:    YES   
*:          15360:N[C]1(CC2=CC=CC3=CC=CC1=C23)C(O)=O                                                                                                                                                                     :      5.6313:     11.3660:     10.0721:      1.2939:      0.0001:    YES   
*:          15367:COC1=C(N2CC2)C(=O)C3=CC=CC=C3C1=O                                                                                                                                                                      :      6.0456:     10.9280:     10.5301:      0.3979:      0.0001:    YES   
*:          15402:OC1=CC(=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                                                                :      9.2143:     17.4100:     14.0332:      3.3768:      0.0001:    YES   
*:          15415:N(C=NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                           :      3.9776:      7.1600:      8.2438:     -1.0838:      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   
*:          15441:NC(=O)NC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                       :      7.7731:     12.0710:     12.4399:     -0.3689:      0.0000:    YES   
*:          15475:CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                    :      8.6606:     15.9670:     13.4210:      2.5460:      0.0001:    YES   
*:          15493:[O-][N+](=O)C1=C(NCNC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1                                                                                                                                                  :      9.9086:      9.2530:     14.8008:     -5.5478:      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   
*:          15557:C(CC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                                                             :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15558:C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                             :      3.5497:      6.4720:      7.7708:     -1.2988:      0.0000:    YES   
*:          15584:NC1=CC=C(C=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                       :      5.3993:     11.2080:      9.8156:      1.3924:      0.0000:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                           :      6.9646:      8.4610:     11.5461:     -3.0851:      0.0000:    YES   
*:          15606:CCOC(=O)C1=C2C=C(OC)C=CC2=NC=C1                                                                                                                                                                        :      5.3594:      9.4580:      9.7715:     -0.3135:      0.0000:    YES   
*:          15608:OC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)O                                                                                                                                                                  :     11.7178:     18.5640:     16.8009:      1.7631:      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   
*:          15659:CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                    :      8.8725:     13.9470:     13.6553:      0.2917:      0.0001:    YES   
*:          15671:CN(CC1=CC=CC=C1)C2=C3C=NNC3=NC=N2                                                                                                                                                                      :      9.2324:     12.6000:     14.0532:     -1.4532:      0.0001:    YES   
*:          15686:CC1=CC2=C(C=C1)C=C(C)C(=C2)C                                                                                                                                                                           :      1.0958:      3.1510:      5.0580:     -1.9070:      0.0000:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                            :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15767:C[CH]1CC2=C(C=CC=C2)C(=O)[CH]1CC(O)=O                                                                                                                                                                  :      4.2909:     10.0800:      8.5902:      1.4898:      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   
*:          15815:C=CCN(CC=C)C(=O)C1=CC=CC=C1                                                                                                                                                                            :      3.6149:      7.7350:      7.8429:     -0.1079:      0.0000:    YES   
*:          15823:CC1=C(CC(O)=O)C2=C(N1)C(=CC=C2C)C                                                                                                                                                                      :      6.3807:     11.0100:     10.9006:      0.1094:      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   
*:          15857:CCOC1=CC=C(NC(=O)C2=CNC(=N2)C)C=C1                                                                                                                                                                     :      8.2121:     13.1320:     12.9252:      0.2068:      0.0001:    YES   
*:          15876:CN1CC[CH](C1)C2=CNC3=C2C=CC=C3                                                                                                                                                                         :      6.2914:      9.4240:     10.8018:     -1.3778:      0.0001:    YES   
*:          15882:CC1=CC(C)(C)NC(=S)N1C2=CC=C(O)C=C2                                                                                                                                                                     :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15884:CCOC(=O)NN=C1CCCC2=C1C=CC=C2                                                                                                                                                                           :      4.5401:      8.0120:      8.8657:     -0.8537:      0.0000:    YES   
*:          15902:CC1=C(C=C2CCCC(C)(C)C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                     :      3.3739:      6.8120:      7.5764:     -0.7644:      0.0001:    YES   
*:          15910:C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                        :      3.0011:      9.1820:      7.1643:      2.0177:      0.0001:    YES   
*:          15944:C[CH]1CCO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                        :      3.1891:      5.6360:      7.3721:     -1.7361:      0.0000:    YES   
*:          15951:CC1=CC=C(C=C1)C(=O)OC2CCCC2                                                                                                                                                                            :      3.0768:      4.2800:      7.2480:     -2.9680:      0.0000:    YES   
*:          15969:CCOC(=O)CCC1=CC=C(C=C1)C(C)=O                                                                                                                                                                          :      2.0711:      7.3430:      6.1362:      1.2068:      0.0000:    YES   
*:          16008:COC1=CC2=C(C[CH]([CH](CO)[CH]2O)C(O)=O)C=C1                                                                                                                                                            :      7.4596:     14.4000:     12.0933:      2.3067:      0.0001:    YES   
*:          16033:CCCCNC(=O)C=CC1=CC=CC=C1                                                                                                                                                                               :      3.7596:      8.8660:      8.0029:      0.8631:      0.0000:    YES   
*:          16041:OC(=O)[CH](N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                        :      3.5767:      9.3460:      7.8007:      1.5453:      0.0001:    YES   
*:          16061:CCC(CC)(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                       :      6.6828:     11.6500:     11.2345:      0.4155:      0.0000:    YES   
*:          16090:CC1=CC=C(C=C1)S(=O)(=O)N(CCC(O)=O)CCC(O)=O                                                                                                                                                             :     11.3899:     15.6600:     16.4384:     -0.7784:      0.0001:    YES   
*:          16104:CC1=C(C)C=C(NS(=O)(=O)CC[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                          :      9.9308:     13.2730:     14.8253:     -1.5523:      0.0001:    YES   
*:          16112:CCCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                      :      9.3122:     10.6970:     14.1415:     -3.4445:      0.0001:    YES   
*:          16131:COC1=CC2=C(CCC[CH]2CC(=O)NN)C=C1                                                                                                                                                                       :      5.8374:     12.5950:     10.3000:      2.2950:      0.0000:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                             :      4.7853:      6.3640:      9.1368:     -2.7728:      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   
*:          16213:CC(C)CCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                            :      1.6383:      3.9240:      5.6577:     -1.7337:      0.0000:    YES   
*:          16224:C[CH]1CCO[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                         :      2.8022:      5.2530:      6.9444:     -1.6914:      0.0000:    YES   
*:          16225:C[CH]1O[CH](CCC2=CC=CC=C2)O[CH]1C                                                                                                                                                                      :      3.2255:      5.2530:      7.4124:     -2.1594:      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   
*:          16261:CC(C)(C)C1=CC=C(OCCOC=O)C=C1                                                                                                                                                                           :      2.6918:      5.4490:      6.8223:     -1.3733:      0.0000:    YES   
*:          16266:CCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                          :      3.5014:      5.6270:      7.7175:     -2.0905:      0.0000:    YES   
*:          16274:CO[CH](C)CCOC(=O)C1=C(C)C=CC=C1                                                                                                                                                                        :      2.4680:      5.9790:      6.5749:     -0.5959:      0.0000:    YES   
*:          16276:CCCC[C](O)(CC(O)=O)C1=CC=CC=C1                                                                                                                                                                         :      5.4451:     11.1760:      9.8663:      1.3097:      0.0000:    YES   
*:          16297:CC(=O)OC[CH]1[CH]2C[CH](C=C2)[CH]1COC(C)=O                                                                                                                                                             :      3.1228:      6.1620:      7.2989:     -1.1369:      0.0001:    YES   
*:          16298:O=COCCCOCCCOC1=CC=CC=C1                                                                                                                                                                                :      1.5075:      7.4230:      5.5131:      1.9099:      0.0000:    YES   
*:          16310:CCCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                            :      3.2550:      6.1290:      7.4450:     -1.3160:      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   
*:          16319:OC[CH]1O[CH](OC2=C(CO)C=CC=C2)[CH](O)[CH](O)[CH]1O                                                                                                                                                     :     11.3966:     16.3330:     16.4458:     -0.1128:      0.0001:    YES   
*:          16321:CS(=O)(=O)O[CH]1[CH](O)[CH](O)CO[CH]1OCC2=CC=CC=C2                                                                                                                                                     :     10.9814:     16.4110:     15.9868:      0.4242:      0.0001:    YES   
*:          16331:CCCC[CH](C)NC(=O)C1=CC=CC=C1                                                                                                                                                                           :      2.9182:      7.6990:      7.0727:      0.6263:      0.0000:    YES   
*:          16359:CCOC1=C(C=CC=C1)C(=O)N(CC)CC                                                                                                                                                                           :      3.7330:      8.8300:      7.9735:      0.8565:      0.0000:    YES   
*:          16370:CN(C)C(=O)OC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                       :      5.1294:      6.7400:      9.5172:     -2.7772:      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   
*:          16443:CN1C(=O)N(C)C2=C(N(C)C(=N2)N3CCCCC3)C1=O                                                                                                                                                               :     11.4251:     12.2310:     16.4773:     -4.2463:      0.0001:    YES   
*:          16450:CCCSC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=N1)N                                                                                                                                                  :     15.7457:     18.1030:     21.2538:     -3.1508:      0.0002:    YES   
*:          16471:CCN(CC)CC(=O)NC1=CC=C(CO)C=C1                                                                                                                                                                          :      7.1107:     14.3630:     11.7076:      2.6554:      0.0000:    YES   
*:          16483:COC1=CC(=CC(=C1OC)OC)C(=O)NNC(C)C                                                                                                                                                                      :      8.1604:     14.1300:     12.8681:      1.2619:      0.0000:    YES   
*:          16491:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4                                                                                                                                                                    :     13.9739:     10.0220:     19.2951:     -9.2731:      0.0001:    YES   
*:          16509:CC(=O)C=CC1=C(C)CCCC1(C)C                                                                                                                                                                              :      0.6816:      3.7590:      4.6000:     -0.8410:      0.0000:    YES   
*:          16577:CCOC(=O)CC[CH](NC(=O)OCC=C)C(=O)OCC                                                                                                                                                                    :      8.3486:     10.3970:     13.0762:     -2.6792:      0.0000:    YES   
*:          16602:CCN(CC)CCN(C)C1=CC=CC=C1                                                                                                                                                                               :      4.2816:      7.0030:      8.5799:     -1.5769:      0.0000:    YES   
*:          16610:CCN(CC)CCOC1=CC=C(CN)C=C1                                                                                                                                                                              :      4.8719:     10.3770:      9.2326:      1.1444:      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   
*:          16668:CN1C(=O)N(C)C2=C(N(C)C(=N2)OCC[N+](C)(C)C)C1=O                                                                                                                                                         :     16.5307:     22.9960:     22.1217:      0.8743:      0.0001:    YES   
*:          16671:CC[CH](C)OC(=N)N(CC(C)=C)CC(C)=C                                                                                                                                                                       :      3.4376:      6.8960:      7.6469:     -0.7509:      0.0000:    YES   
*:          16674:CCCCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                            :      5.4504:      7.5730:      9.8721:     -2.2991:      0.0000:    YES   
*:          16676:CCCCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                      :      8.9009:     10.7640:     13.6867:     -2.9227:      0.0000:    YES   
*:          16769:CCN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                             :      4.0633:      7.7330:      8.3387:     -0.6057:      0.0000:    YES   
*:          16790:CN(C)CCCN1C[CH]2CCCC[CH]2C1                                                                                                                                                                            :      3.4335:      7.4690:      7.6423:     -0.1733:      0.0000:    YES   
*:          16815:CCCCCC(=O)O[CH](CC)CCCC                                                                                                                                                                                :      1.8138:      2.5260:      5.8517:     -3.3257:      0.0000:    YES   
*:          16823:CCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                              :      0.3343:      3.4210:      4.2161:     -0.7951:      0.0000:    YES   
*:          16842:CCCCCCC[C]1(C)OCC[CH](C)O1                                                                                                                                                                             :      1.0790:      3.4210:      5.0394:     -1.6184:      0.0000:    YES   
*:          16849:CCCCCC[CH]1OC[CH](CCCCO)O1                                                                                                                                                                             :      1.8996:      7.8570:      5.9466:      1.9104:      0.0000:    YES   
*:          16850:CC(C)CO[CH]1CCC[CH](OCC(C)C)O1                                                                                                                                                                         :      1.7827:      6.3760:      5.8173:      0.5587:      0.0000:    YES   
*:          16852:OCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                   :      3.0154:     11.4400:      7.1801:      4.2599:      0.0000:    YES   
*:          16861:C[CH]1C[CH](C)[CH](C)[C](C)(C1)CN(C)C                                                                                                                                                                  :      0.8107:      3.5620:      4.7428:     -1.1808:      0.0001:    YES   
*:          16867:CCCCCN(CCCCC)C(=O)[CH](C)O                                                                                                                                                                             :      3.6732:      6.9670:      7.9073:     -0.9403:      0.0000:    YES   
*:          16932:O=C1C=CC(=O)N1C2=C3N=CC=CC3=CC=C2                                                                                                                                                                      :      5.3938:     11.3800:      9.8095:      1.5705:      0.0001:    YES   
*:          16942:OC(=O)C1=C(C2=CC=CC=C2)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                             :      6.2690:     12.8860:     10.7771:      2.1089:      0.0001:    YES   
*:          16971:O=C(CC#N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                         :      3.5162:      9.4010:      7.7338:      1.6672:      0.0001:    YES   
*:          16986:OC1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)O                                                                                                                                                                     :      6.9121:     15.5070:     11.4880:      4.0190:      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   
*:          17013:CC1=CC(=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                   :      7.4531:     11.0970:     12.0861:     -0.9891:      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   
*:          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   
*:          17072:OC1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                       :      2.9207:      8.2720:      7.0754:      1.1966:      0.0001:    YES   
*:          17075:OC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                           :      3.2081:      8.2720:      7.3932:      0.8788:      0.0000:    YES   
*:          17078:CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2                                                                                                                                                                      :      3.6372:      7.7010:      7.8675:     -0.1665:      0.0001:    YES   
*:          17092:O=C(SSC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                     :      3.2192:      6.5230:      7.4054:     -0.8824:      0.0001:    YES   
*:          17097:OC(=O)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                    :      4.1468:     10.4800:      8.4309:      2.0491:      0.0000:    YES   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                                                                         :      2.9271:      7.1670:      7.0825:      0.0845:      0.0001:    YES   
*:          17142:CC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                      :      3.7370:      7.9550:      7.9779:     -0.0229:      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   
*:          17218:CC1=NC2=C(C=CC=C2)C3=C(N)C=CC=C13                                                                                                                                                                      :      4.7059:     10.5820:      9.0491:      1.5329:      0.0001:    YES   
*:          17225:O=C(C=NNC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                        :      4.4884:      7.8700:      8.8086:     -0.9386:      0.0000:    YES   
*:          17234:COC1=C(NC2=NC3=CC=CC=C3S2)C=CC=C1                                                                                                                                                                      :      6.8637:     11.3660:     11.4346:     -0.0686:      0.0001:    YES   
*:          17240:NC1=CC=C(N)C2=C(O)C3=C(C=CC=C3)C(=C12)O                                                                                                                                                                :     10.7344:     19.1590:     15.7138:      3.4452:      0.0001:    YES   
*:          17246:O=CNC1=CC=C(C=C1)C2=CC=C(NC=O)C=C2                                                                                                                                                                     :      7.9260:     11.7930:     12.6090:     -0.8160:      0.0001:    YES   
*:          17251:C[C]1(NC(=O)NC1=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                  :      8.9606:     10.7850:     13.7528:     -2.9678:      0.0001:    YES   
*:          17301:OC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3                                                                                                                                                                        :      2.7735:      7.6360:      6.9127:      0.7233:      0.0000:    YES   
*:          17305:O=C1CCCC2=C1C=CC3=C2C=CC=C3                                                                                                                                                                            :      2.0539:      6.2080:      6.1172:      0.0908:      0.0000:    YES   
*:          17307:O1[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                    :      2.5519:      6.1060:      6.6677:     -0.5617:      0.0001:    YES   
*:          17320:COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                        :      2.7103:      6.9390:      6.8428:      0.0962:      0.0000:    YES   
*:          17343:OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                     :      5.5376:      9.2540:      9.9685:     -0.7145:      0.0000:    YES   
*:          17354:CC1=C(OC2=C(C=CC=C2)C(O)=O)C=CC=C1                                                                                                                                                                     :      6.0595:      8.5820:     10.5455:     -1.9635:      0.0000:    YES   
*:          17373:O=S(=O)(OCC1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                                                                               :      6.4361:     10.1210:     10.9618:     -0.8408:      0.0001:    YES   
*:          17389:CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                        :      4.6674:      9.3240:      9.0064:      0.3176:      0.0000:    YES   
*:          17394:NC(=O)CC1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                       :      4.8428:      7.9960:      9.2003:     -1.2043:      0.0001:    YES   
*:          17402:ON=C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      2.8988:      7.4170:      7.0512:      0.3658:      0.0001:    YES   
*:          17419:CC(=O)NC1=CC(=CC=C1O)C2=CC=CC=C2                                                                                                                                                                       :      6.3711:     13.3070:     10.8899:      2.4171:      0.0000:    YES   
*:          17432:CC1=CC(=O)C(=C(C)N1C2=CC=CC=C2)C(O)=O                                                                                                                                                                  :      6.7849:     12.5730:     11.3474:      1.2256:      0.0001:    YES   
*:          17445:CCOC1=C(OCC)C(=O)C2=C(C=CC=C2C1=O)[N+]([O-])=O                                                                                                                                                         :      6.5891:     11.2280:     11.1310:      0.0970:      0.0001:    YES   
*:          17464:CC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                   :      5.7362:      9.4010:     10.1881:     -0.7871:      0.0001:    YES   
*:          17486:N=C(NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      3.8315:      8.4880:      8.0824:      0.4056:      0.0000:    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   
*:          17494:O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                         :      3.8436:      7.8730:      8.0957:     -0.2227:      0.0000:    YES   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                       :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17515:[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                             :      5.0864:      9.5920:      9.4697:      0.1223:      0.0001:    YES   
*:          17523:NNC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                    :      8.3944:     13.3230:     13.1268:      0.1962:      0.0001:    YES   
*:          17530:CC1=CC=C[N+](=C1)CC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                       :     10.0595:     16.0590:     14.9676:      1.0914:      0.0001:    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   
*:          17551:N#CC1CC2CC1C3N=NN(C23)C4=CC=CC=C4                                                                                                                                                                      :      6.8517:      9.1340:     11.4213:     -2.2873:      0.0002:    YES   
*:          17555:C(CSCC1=CC=CC=C1)OC2=C3N=CNC3=NC=N2                                                                                                                                                                    :      9.4834:     12.9100:     14.3307:     -1.4207:      0.0001:    YES   
*:          17563:CN1C(=O)N(C)C2=C(N=C(NCC3=CC=CC=C3)S2)C1=O                                                                                                                                                             :     10.8343:     15.9710:     15.8242:      0.1468:      0.0001:    YES   
*:          17565:CC1=CC2=C(C=C1C)N(CCO)C3=NC(=O)NC(=O)C3=N2                                                                                                                                                             :     11.4730:     14.5030:     16.5303:     -2.0273:      0.0001:    YES   
*:          17567:CN1C(=O)N(C)C2=C(N=C(COC3=CC=CC=C3)N2)C1=O                                                                                                                                                             :     10.7242:     14.0960:     15.7025:     -1.6065:      0.0001:    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   
*:          17639:CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                    :      3.5341:     11.0300:      7.7536:      3.2764:      0.0000:    YES   
*:          17675:C[N+]1=C(C=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                        :      7.6548:     11.4620:     12.3092:     -0.8472:      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   
*:          17747:CCOC(=O)C1=C(O)C2=C(OC)C=CC(=C2N=C1)OC                                                                                                                                                                 :      8.8722:     11.5690:     13.6551:     -2.0861:      0.0001:    YES   
*:          17748:CCOC(=O)C1=NC2=C(OC)C=CC(=C2C(=C1)O)OC                                                                                                                                                                 :      9.8867:     14.6700:     14.7765:     -0.1065:      0.0001:    YES   
*:          17777:COC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                             :      7.1169:     11.7190:     11.7145:      0.0045:      0.0001:    YES   
*:          17804:CCNC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                     :      9.3970:     12.4530:     14.2352:     -1.7822:      0.0001:    YES   
*:          17809:CN1N=CC2=C1N=C(O)N=C2NC3=C(C)C=C(C)C=C3                                                                                                                                                                :      9.8273:     15.9870:     14.7109:      1.2761:      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   
*:          17889:CC(=O)NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NC(C)=O                                                                                                                                                         :     14.3294:     19.5070:     19.6881:     -0.1811:      0.0001:    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   
*:          17918:CCCCC1=C2C=CC=CC2=CC=C1S(O)(=O)=O                                                                                                                                                                      :      5.8613:      9.1980:     10.3264:     -1.1284:      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   
*:          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   
*:          17974:CCOC(=O)[CH]1CCC(=O)N1S(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                          :      7.3957:      9.9140:     12.0227:     -2.1087:      0.0001:    YES   
*:          17975:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C(O)=O                                                                                                                                                            :     12.3151:     16.4550:     17.4612:     -1.0062:      0.0000:    YES   
*:          17978:NNC(=O)C1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                   :     12.3463:     19.5580:     17.4957:      2.0623:      0.0001:    YES   
*:          17980:CC(C)C(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                   :      7.3045:     15.2660:     11.9219:      3.3441:      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   
*:          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   
*:          18022:CC1=CC(=C(C=C1)N2C(=CC(C)(C)NC2=S)C)S(O)(=O)=O                                                                                                                                                         :      8.4460:     11.2930:     13.1839:     -1.8909:      0.0001:    YES   
*:          18026:CCN(CC)C(=O)CNC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                  :     10.2323:     12.6360:     15.1586:     -2.5226:      0.0001:    YES   
*:          18035:CC1=CC=CC(=C1)N2C(=CC(C)(C)NC2=S)C                                                                                                                                                                     :      4.0614:      4.9630:      8.3365:     -3.3735:      0.0001:    YES   
*:          18077:OC1CCC(CC1)C2=CC=C(CC(O)=O)C=C2                                                                                                                                                                        :      4.2617:     11.4890:      8.5579:      2.9311:      0.0000:    YES   
*:          18086:CCOC(=O)[C](CC)(C(=O)OC)C1=CC=CC=C1                                                                                                                                                                    :      3.8106:      7.1030:      8.0592:     -0.9562:      0.0000:    YES   
*:          18113:COC1=C(OC(C)=O)C=CC(=C1)CCCCC(O)=O                                                                                                                                                                     :      6.0594:     10.1330:     10.5453:     -0.4123:      0.0000:    YES   
*:          18159:CC[CH](C)[CH](NC(=O)CC1=CC=CC=C1)C(O)=O                                                                                                                                                                :      6.2604:     12.0390:     10.7675:      1.2715:      0.0000:    YES   
*:          18178:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](N)[CH]1O)C3=CC=CC=C3                                                                                                                                                    :      9.1623:     18.9170:     13.9757:      4.9413:      0.0001:    YES   
*:          18211:CCCC=C(C)C#CC1=CCCCC1                                                                                                                                                                                  :     -0.7681:      0.8930:      2.9973:     -2.1043:      0.0001:    YES   
*:          18215:CC1(C)CCC(C)(C)C2=C1C=CC=C2                                                                                                                                                                            :     -0.1912:      1.8010:      3.6351:     -1.8341:      0.0000:    YES   
*:          18217:CC(C)C1=C2[CH](C)CCC2=C(C)C=C1                                                                                                                                                                         :     -0.3443:      1.9630:      3.4658:     -1.5028:      0.0000:    YES   
*:          18232:CC(=O)C1=CC(=C2C=CC=CN12)C[N+](C)(C)C                                                                                                                                                                  :     10.5545:     21.4070:     15.5149:      5.8921:      0.0001:    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   
*:          18294:CCCCCCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                             :      1.5507:      3.8010:      5.5608:     -1.7598:      0.0000:    YES   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                    :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          18322:C[CH]1O[CH](OCC1(C)C)C2=CC=C(C)C=C2                                                                                                                                                                    :      2.6469:      5.2100:      6.7727:     -1.5627:      0.0000:    YES   
*:          18326:CCC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                          :      2.0697:      5.1300:      6.1347:     -1.0047:      0.0000:    YES   
*:          18339:CCCCCCOC(=O)COC1=CC=CC=C1                                                                                                                                                                              :      1.6020:      4.6560:      5.6176:     -0.9616:      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   
*:          18351:CCCCOCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                            :      1.5436:      5.8570:      5.5530:      0.3040:      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   
*:          18401:C[CH](CC1=CC=CC=C1)N(C)CCC(C)=O                                                                                                                                                                        :      2.0562:      8.3330:      6.1197:      2.2133:      0.0000:    YES   
*:          18455:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NCCC1=CC=CC=C1                                                                                                                                                      :     13.6248:     14.6420:     18.9091:     -4.2671:      0.0001:    YES   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                    :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18499:COCCCNCC(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                           :      6.8187:     12.1560:     11.3848:      0.7712:      0.0000:    YES   
*:          18510:ON=C1C2(CCCCC2)N(O)C(=O)C13CCCCC3                                                                                                                                                                      :      7.3366:     14.2430:     11.9573:      2.2857:      0.0001:    YES   
*:          18518:CCCCCCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                   :      9.2486:      9.7880:     14.0711:     -4.2831:      0.0001:    YES   
*:          18528:CC(C)=CCCC1=CC[C](C)(CC1)C=O                                                                                                                                                                           :     -0.3528:      3.0150:      3.4565:     -0.4415:      0.0000:    YES   
*:          18546:CC(C)OCC1=CC(=CC=C1O)C(C)(C)C                                                                                                                                                                          :      2.8759:      7.4810:      7.0259:      0.4551:      0.0000:    YES   
*:          18551:CCOC(=O)[CH]1C2CCC(CC2)[CH]1C(=O)OCC                                                                                                                                                                   :      3.9132:      5.9830:      8.1727:     -2.1897:      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   
*:          18585:COC1=CC=C(C[CH](O)CNCC(C)C)C=C1                                                                                                                                                                        :      4.8877:     10.9210:      9.2500:      1.6710:      0.0000:    YES   
*:          18594:CCN(CC)CCCNC(=O)C1=CC=C(N)C=C1                                                                                                                                                                         :      7.9467:     14.5770:     12.6319:      1.9451:      0.0000:    YES   
*:          18599:CC=CC(=O)NCCN1CCN(CC1)C(=O)C=CC                                                                                                                                                                        :      8.6690:     14.1250:     13.4304:      0.6946:      0.0000:    YES   
*:          18605:CCCC[CH](CC)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                     :      7.0354:     10.6290:     11.6244:     -0.9954:      0.0001:    YES   
*:          18637:C[CH](O)CCC1=C(C)CC[C]1(C)C(C)=C                                                                                                                                                                       :      1.3854:      4.2930:      5.3781:     -1.0851:      0.0000:    YES   
*:          18650:CCC1(C)COC(OC1)[CH]2CC=CC[CH]2C                                                                                                                                                                        :      1.6065:      3.7100:      5.6225:     -1.9125:      0.0000:    YES   
*:          18659:CCO[CH]1C[CH](CCC=C)O[CH](CCC=C)O1                                                                                                                                                                     :      3.0905:      5.6090:      7.2631:     -1.6541:      0.0000:    YES   
*:          18697:CCCC[CH]1CC[CH]2CCCC[CH]2C1                                                                                                                                                                            :     -1.3216:     -0.0370:      2.3854:     -2.4224:      0.0000:    YES   
*:          18721:CC(C)[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                          :      1.4198:      3.6540:      5.4161:     -1.7621:      0.0000:    YES   
*:          18738:CCC=C(C)CO[CH](C)OCC(C)=CCC                                                                                                                                                                            :      1.5231:      2.9100:      5.5303:     -2.6203:      0.0000:    YES   
*:          18759:CCCCCCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                             :      4.8077:     10.0370:      9.1616:      0.8754:      0.0000:    YES   
*:          18782:CCN(CC)CCOC(=O)CC1CCCCC1                                                                                                                                                                               :      2.3974:      6.3090:      6.4970:     -0.1880:      0.0000:    YES   
*:          18807:OCCN(CCO)C(=O)CCCCC(=O)N(CCO)CCO                                                                                                                                                                       :      9.8570:     18.0900:     14.7437:      3.3463:      0.0000:    YES   
*:          18811:S=C(NCCN1CCNCC1)C(=S)NCCN2CCNCC2                                                                                                                                                                       :     11.7382:     22.8100:     16.8235:      5.9865:      0.0001:    YES   
*:          18815:C[CH](CO)CC1CCC(CC1)C(C)(C)C                                                                                                                                                                           :     -0.0692:      4.3260:      3.7700:      0.5560:      0.0000:    YES   
*:          18820:CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C                                                                                                                                                                        :      0.0818:      2.4020:      3.9370:     -1.5350:      0.0000:    YES   
*:          18830:CCCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                 :     -0.3961:      3.2980:      3.4086:     -0.1106:      0.0000:    YES   
*:          18847:CCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                   :      2.1063:      6.8790:      6.1751:      0.7039:      0.0000:    YES   
*:          18858:CCCS(=O)(=O)CCCCCCCCCCC(O)=O                                                                                                                                                                           :      4.2868:      8.9790:      8.5857:      0.3933:      0.0000:    YES   
*:          18868:CCCCCCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                             :      6.1444:     13.3130:     10.6394:      2.6736:      0.0000:    YES   
*:          18885:CCCCC(O)(CCCC)CC(C)(C)C                                                                                                                                                                                :      0.7123:      3.7700:      4.6339:     -0.8639:      0.0000:    YES   
*:          18897:CCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCC                                                                                                                                                                     :      6.2310:      8.3030:     10.7351:     -2.4321:      0.0001:    YES   
*:          18907:CCCCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                            :      7.6373:     15.3000:     12.2898:      3.0102:      0.0000:    YES   
*:          18923:OC1=CC=C(C2=C1C(=O)C3=C(C(=CC=C3[N+]([O-])=O)O)C2=O)[N+]([O-])=O                                                                                                                                       :     10.6743:     15.0710:     15.6473:     -0.5763:      0.0001:    YES   
*:          18936:OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3[N+]([O-])=O)C2=O                                                                                                                                             :      9.2098:     17.2320:     14.0282:      3.2038:      0.0001:    YES   
*:          18958:N#CC1(C#N)[CH]2C=C[CH]([CH]3C=C[CH]23)C1(C#N)C#N                                                                                                                                                       :      9.1149:     14.7330:     13.9233:      0.8097:      0.0003:    YES   
*:          18959:NC1=NC(=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1)O                                                                                                                                                           :     12.4544:     14.3060:     17.6153:     -3.3093:      0.0001:    YES   
*:          19103:[O-][N+](=O)C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2                                                                                                                                                           :      4.0742:      9.0390:      8.3506:      0.6884:      0.0001:    YES   
*:          19110:CC1=C(O)C2=C(C(=C1)N)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                            :      8.5844:     12.7900:     13.3368:     -0.5468:      0.0001:    YES   
*:          19131:NC1=C2N=C(NC2=NC=N1)N=NC3=C(O)C=CC4=C3C=CC=C4                                                                                                                                                          :     14.6367:     20.7100:     20.0278:      0.6822:      0.0001:    YES   
*:          19133:N#CCCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                       :      4.5526:      8.3840:      8.8795:     -0.4955:      0.0001:    YES   
*:          19153:O=C(NC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2                                                                                                                                                                :      8.7653:     13.8630:     13.5369:      0.3261:      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   
*:          19165:N=C1NC(=C(S1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                   :      4.7217:     10.6820:      9.0665:      1.6155:      0.0001:    YES   
*:          19167:N(N=CC1=NC2=C(C=CC=C2)C=C1)C3=CC=NC=C3                                                                                                                                                                 :      7.3946:     13.1630:     12.0214:      1.1416:      0.0001:    YES   
*:          19191:O=C1OCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                       :      2.8371:      6.2980:      6.9830:     -0.6850:      0.0001:    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   
*:          19227:OC(=O)COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                  :      4.5911:     11.2180:      8.9221:      2.2959:      0.0000:    YES   
*:          19233:CC(=O)OC1=CC=C(C=C1C(O)=O)C2=CC=CC=C2                                                                                                                                                                  :      7.2381:     10.0000:     11.8484:     -1.8484:      0.0000:    YES   
*:          19235:OC1=CC=C(C=C1)[CH]2CC(=O)C3=C(O2)C=C(O)C=C3O                                                                                                                                                           :      8.8971:     16.5330:     13.6826:      2.8504:      0.0001:    YES   
*:          19265:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CS3                                                                                                                                                                  :     10.5178:     14.9750:     15.4743:     -0.4993:      0.0001:    YES   
*:          19267:NC1=C(C=CC=C1)C=C(C(O)=O)C2=CC=CC=C2                                                                                                                                                                   :      6.6157:     12.6880:     11.1604:      1.5276:      0.0000:    YES   
*:          19282:CC(=O)NC1=CC=C2C(=C1O)CC3=CC=CC=C23                                                                                                                                                                    :      7.2534:     13.7010:     11.8654:      1.8356:      0.0001:    YES   
*:          19337:CCOC1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1                                                                                                                                                                     :      6.7177:     11.2420:     11.2731:     -0.0311:      0.0001:    YES   
*:          19374:OC1=C(C=CC=C1)C=NNC(=S)NN=CC2=C(O)C=CC=C2                                                                                                                                                              :      8.8951:     16.0990:     13.6804:      2.4186:      0.0001:    YES   
*:          19395:OC1=CC=C(C=C1)[CH]2CCC3=C2C=CC=C3                                                                                                                                                                      :      2.6310:      7.4910:      6.7551:      0.7359:      0.0001:    YES   
*:          19414:C[CH](C(O)=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                  :      4.3176:      8.3460:      8.6198:     -0.2738:      0.0000:    YES   
*:          19422:COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                       :      2.5643:      5.9430:      6.6814:     -0.7384:      0.0000:    YES   
*:          19428:COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2                                                                                                                                                                       :      4.2359:      9.1180:      8.5294:      0.5886:      0.0000:    YES   
*:          19430:CC1=CC=CC(=C1)OC(=O)CC2=CC=CC=C2                                                                                                                                                                       :      3.6264:      5.2390:      7.8556:     -2.6166:      0.0000:    YES   
*:          19440:COC1=CC=C(C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                    :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    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   
*:          19487:CN(C)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                       :      4.2479:      5.5750:      8.5427:     -2.9677:      0.0001:    YES   
*:          19488:CCNC1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                         :      4.6719:      6.7640:      9.0114:     -2.2474:      0.0001:    YES   
*:          19514:NCCCC1=CC2=C(C=C1)C3=CC=CC=C3O2                                                                                                                                                                        :      4.3855:      8.0850:      8.6948:     -0.6098:      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   
*:          19552:COC1=CC=C(C=C1)N2C(=O)[CH]3[CH]4CC[CH](O4)[CH]3C2=O                                                                                                                                                    :      7.4850:     11.2870:     12.1214:     -0.8344:      0.0002:    YES   
*:          19558:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=C(C=CC=C2)[N+]([O-])=O)C                                                                                                                                                :      7.1732:      8.8010:     11.7767:     -2.9757:      0.0001:    YES   
*:          19588:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=C(O)C=C2                                                                                                                                                        :     12.5421:     16.9630:     17.7122:     -0.7492:      0.0001:    YES   
*:          19632:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3CCCC3=N2)N                                                                                                                                                            :      8.2294:     12.9670:     12.9444:      0.0226:      0.0001:    YES   
*:          19653:CC(C)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                        :      5.4378:     11.3840:      9.8581:      1.5259:      0.0001:    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   
*:          19670:C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C                                                                                                                                                                    :      3.4852:      7.1350:      7.6995:     -0.5645:      0.0000:    YES   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                        :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19701:COCCOC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                         :      2.9698:      7.6680:      7.1297:      0.5383:      0.0000:    YES   
*:          19703:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=CC=CC=C2)C                                                                                                                                                              :      5.4405:      6.3980:      9.8612:     -3.4632:      0.0001:    YES   
*:          19722:C(CCC1=CC=CC=N1)CC2=CC=CC=C2                                                                                                                                                                           :      0.9601:      5.8330:      4.9079:      0.9251:      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   
*:          19757:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C                                                                                                                                                                   :      3.5984:      6.7010:      7.8247:     -1.1237:      0.0001:    YES   
*:          19782:CC1=CC=C(NS(=O)(=O)C2=C(C)C=CC(=C2)C)C=C1                                                                                                                                                              :      3.4677:      6.5040:      7.6802:     -1.1762:      0.0001:    YES   
*:          19784:COC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)OC                                                                                                                                                                :     11.0803:     16.1540:     16.0961:      0.0579:      0.0000:    YES   
*:          19827:C1CCN2CC3=C(C[CH]2C1)C4=C(N3)C=CC=C4                                                                                                                                                                   :      5.7177:      9.6140:     10.1676:     -0.5536:      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   
*:          19857:CN(C)C1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                          :      8.8695:     12.2910:     13.6520:     -1.3610:      0.0001:    YES   
*:          19860:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)NNS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                :     13.5413:     15.9360:     18.8168:     -2.8808:      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   
*:          19916:CC1=C(N2CCCCC2)S(=O)(=O)C3=CC=CC=C3C1                                                                                                                                                                  :      5.5012:      5.8010:      9.9282:     -4.1272:      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   
*:          19957:O=C1C=CC=C2[CH]3C[CH](CN12)[CH]4CCCCN4C3                                                                                                                                                               :      6.3071:     11.0410:     10.8192:      0.2218:      0.0002:    YES   
*:          20005:CC(C)C1=CC=C(C=C1)[CH](CC=C)OC(C)=O                                                                                                                                                                    :      1.6871:      4.3190:      5.7117:     -1.3927:      0.0000:    YES   
*:          20047:C[CH](CN1CCCCC1)C(=O)C2=CC=CC=C2                                                                                                                                                                       :      2.7144:      8.0540:      6.8474:      1.2066:      0.0000:    YES   
*:          20072:CCCCCCC(=NOCC1=CC=CC=C1)C(O)=O                                                                                                                                                                         :      4.4222:      7.0320:      8.7354:     -1.7034:      0.0001:    YES   
*:          20112:CCN(CC)CCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                         :      3.8305:      8.2980:      8.0812:      0.2168:      0.0001:    YES   
*:          20129:COC(=O)CCN1CCN(CC1)C2=CC(=CC=C2)C                                                                                                                                                                      :      6.4217:     10.0620:     10.9459:     -0.8839:      0.0001:    YES   
*:          20130:COC(=O)CCN1CCN(CC1)C2=C(C)C=CC=C2                                                                                                                                                                      :      5.9319:     10.0620:     10.4044:     -0.3424:      0.0001:    YES   
*:          20178:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)(C)C                                                                                                                                                                      :      2.3770:      3.4870:      6.4744:     -2.9874:      0.0000:    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   
*:          20180:CCCC[CH](CC)OC(=O)CC1=CC=CC=C1                                                                                                                                                                         :      1.6440:      4.1110:      5.6640:     -1.5530:      0.0000:    YES   
*:          20194:CCCCCCC(=O)OCCC1=CC=CC=C1                                                                                                                                                                              :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20224:CCCCCCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                        :      3.3821:      4.9170:      7.5855:     -2.6685:      0.0000:    YES   
*:          20232:CCC(CC)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                      :      3.1509:      5.3820:      7.3299:     -1.9479:      0.0000:    YES   
*:          20252:CCC(=O)OCCCOCCCOC1=CC=CC=C1                                                                                                                                                                            :      3.0213:      7.4370:      7.1867:      0.2503:      0.0000:    YES   
*:          20257:CCC1(C)COC(OC1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                     :      5.3130:      7.7080:      9.7202:     -2.0122:      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   
*:          20294:CCOC(=O)C1=C(OCCN(CC)CC)C=CC=C1                                                                                                                                                                        :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20300:COC(=O)CCC1=CC=C(CN(CCO)CCO)C=C1                                                                                                                                                                       :      6.4268:     13.6160:     10.9516:      2.6644:      0.0000:    YES   
*:          20309:C1CCN(CC1)C2(CCCCC2)C3=CC=CS3                                                                                                                                                                          :      4.1887:      5.5230:      8.4772:     -2.9542:      0.0001:    YES   
*:          20318:C[N+](C)(C)CCN(CC1=CC=CS1)C2=CC=CC=N2                                                                                                                                                                  :     10.6733:     19.6330:     15.6462:      3.9868:      0.0001:    YES   
*:          20335:CCCCNC(OC1=CC=CC=C1)=NCCCC                                                                                                                                                                             :      5.4891:      7.5850:      9.9149:     -2.3299:      0.0000:    YES   
*:          20351:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNCC                                                                                                                                                                       :      7.9193:     12.1700:     12.6015:     -0.4315:      0.0000:    YES   
*:          20425:CCCCN(CCCC)CC1=C(O)C(=NC=C1)C                                                                                                                                                                          :      5.7024:     11.6140:     10.1506:      1.4634:      0.0000:    YES   
*:          20428:CC[N+](C)(CC)CCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                              :      9.7302:     18.2510:     14.6036:      3.6474:      0.0001:    YES   
*:          20435:CC(=O)[C]1(C)CC[CH]2CCCC(C)(C)[CH]2C1                                                                                                                                                                  :     -0.2603:      3.5390:      3.5587:     -0.0197:      0.0001:    YES   
*:          20448:OC(=O)[CH](C1CCCCC1)C2(O)CCCCCC2                                                                                                                                                                       :      3.2519:      9.8100:      7.4416:      2.3684:      0.0000:    YES   
*:          20469:CC(C)(C)OC1=NC(=NC(=N1)OC(C)(C)C)OC(C)(C)C                                                                                                                                                             :      7.0544:      5.6140:     11.6454:     -6.0314:      0.0001:    YES   
*:          20475:CN(C)C[CH]1CCC[CH](CN2CCCCC2)C1=O                                                                                                                                                                      :      4.0463:     10.6400:      8.3198:      2.3202:      0.0000:    YES   
*:          20496:CC(C)[CH]1C[CH](OC(C)=O)[CH](C)[CH](C1)C(C)C                                                                                                                                                           :      0.8534:      2.6350:      4.7900:     -2.1550:      0.0000:    YES   
*:          20545:C[N+]1(C)CCC[CH](C1)C#CC[N+]2(C)CCCC2                                                                                                                                                                  :     12.0096:     18.9590:     17.1235:      1.8355:      0.0001:    YES   
*:          20557:CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC                                                                                                                                                                   :      8.9268:      7.0250:     13.7154:     -6.6904:      0.0001:    YES   
*:          20583:CCCCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                :     -0.5421:      3.1750:      3.2471:     -0.0721:      0.0000:    YES   
*:          20604:CCCCCCCCCCCCNC(=O)OCCO                                                                                                                                                                                 :      4.4194:     10.0210:      8.7323:      1.2887:      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   
*:          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   
*:          20664:OC1=C(C=CC=C1)C2=NC3=C(S2)N=C(S3)C4=C(O)C=CC=C4                                                                                                                                                        :      9.1065:     19.7700:     13.9140:      5.8560:      0.0002:    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   
*:          20671:S1C(=NC2=C1N=C(S2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                              :      4.7836:     11.8040:      9.1349:      2.6691:      0.0002:    YES   
*:          20689:CC1=CC(=C2C(=C1C(O)=O)OC3=CC(=C4C(=O)OCC4=C23)O)O                                                                                                                                                      :     15.0980:     16.6480:     20.5379:     -3.8899:      0.0001:    YES   
*:          20704:CC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                            :      7.5571:     14.4390:     12.2011:      2.2379:      0.0001:    YES   
*:          20752:O=C(CN1C(=O)C2=C(C=CC=C2)C1=O)NC3=CC=CC=C3                                                                                                                                                             :      9.0741:     13.4260:     13.8782:     -0.4522:      0.0001:    YES   
*:          20755:OS(=O)(=O)C1=CC=C(C=C1)N=NSC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                       :      6.1408:     12.0780:     10.6353:      1.4427:      0.0001:    YES   
*:          20758:OC1=C(N=NC2=CC=C(C=C2)S(O)(=O)=O)C3=C(C=CC=C3)C=C1                                                                                                                                                     :     10.2627:     16.1560:     15.1923:      0.9637:      0.0001:    YES   
*:          20764:OC1=C(N=NC2=CC=CC=C2)C(=CC3=CC=CC=C13)S(O)(=O)=O                                                                                                                                                       :      9.1698:     16.1560:     13.9840:      2.1720:      0.0001:    YES   
*:          20768:CC(=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                          :      5.4342:     11.2480:      9.8542:      1.3938:      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   
*:          20792:O(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                      :      3.9095:      4.9390:      8.1685:     -3.2295:      0.0001:    YES   
*:          20801:COC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                     :      3.8407:      6.4800:      8.0926:     -1.6126:      0.0001:    YES   
*:          20814:OC(=O)C=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                :      5.5916:     10.5110:     10.0282:      0.4828:      0.0000:    YES   
*:          20826:O=C(CC1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3                                                                                                                                                             :      7.6984:     11.9710:     12.3573:     -0.3863:      0.0001:    YES   
*:          20827:OC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(OCO3)C=C2)O                                                                                                                                                            :      8.1365:     14.4350:     12.8417:      1.5933:      0.0001:    YES   
*:          20835:CC1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                      :      3.7471:      7.2340:      7.9891:     -0.7551:      0.0001:    YES   
*:          20845:COC1=CC=C(C=C1)C(=O)[CH](C#N)C2=CC=CC=C2                                                                                                                                                               :      4.9209:     10.7120:      9.2867:      1.4253:      0.0001:    YES   
*:          20853:OC(=O)C1=C(CC2=CNC3=C2C=CC=C3)C=CC=C1                                                                                                                                                                  :      6.8998:     11.7990:     11.4745:      0.3245:      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   
*:          20878:NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=CC=C3                                                                                                                                                                   :      6.6353:      9.2950:     11.1821:     -1.8871:      0.0001:    YES   
*:          20885:[O-][N+](=O)C1=C(NC(=N1)SOCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                     :      7.6627:     11.7620:     12.3178:     -0.5558:      0.0001:    YES   
*:          20891:[O-][N+](=O)C1=C(NCCN2C(=O)C3=C(C=CC=C3)C2=O)C=CC=C1                                                                                                                                                   :     10.4752:     12.8360:     15.4272:     -2.5912:      0.0001:    YES   
*:          20899:NC1=CC2=C(O)C(=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                          :     19.8731:     25.9390:     25.8168:      0.1222:      0.0001:    YES   
*:          20909:N#CCCNC1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                      :      6.3857:     10.1460:     10.9061:     -0.7601:      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   
*:          20923:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC=CC=C3                                                                                                                                                                :     10.6122:     15.0920:     15.5786:     -0.4866:      0.0001:    YES   
*:          20929:O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CC=C3                                                                                                                                                             :      6.8344:     10.8660:     11.4022:     -0.5362:      0.0001:    YES   
*:          20931:O=C1CCC(=O)NC2=CC=C(C=C2)C3=CC=C(N1)C=C3                                                                                                                                                               :      7.3133:     12.4210:     11.9315:      0.4895:      0.0001:    YES   
*:          20942:COC1=CC(=C(OC)C=C1)NC(=O)C(=CC2=CC=CO2)C#N                                                                                                                                                             :      9.6775:     14.9470:     14.5453:      0.4017:      0.0001:    YES   
*:          21009:COC1=CC2=C(O[CH](CC2=O)C3=CC=CC=C3)C=C1                                                                                                                                                                :      5.7666:      8.9140:     10.2217:     -1.3077:      0.0001:    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   
*:          21038:COC1=CC=C(C=C1)C(=O)OCC2=CC3=C(OCO3)C=C2                                                                                                                                                               :      7.0805:      9.7140:     11.6742:     -1.9602:      0.0001:    YES   
*:          21053:C[N+]1=C(OC2=C1C=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                  :     10.3148:     12.4720:     15.2498:     -2.7778:      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   
*:          21090:CC[CH](N1C(=O)C2=CC=CC=C2S1(=O)=O)C3=CC=CC=C3                                                                                                                                                          :      7.0978:      9.4160:     11.6934:     -2.2774:      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   
*:          21107:CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2                                                                                                                                                                  :      7.6087:     11.3850:     12.2581:     -0.8731:      0.0001:    YES   
*:          21117:OC(=O)CC[CH](NC(=O)C1=CC=C(C=C1)N2N=C3NC(=N)NC(=O)C3=N2)C(O)=O                                                                                                                                         :     19.5987:     30.9750:     25.5135:      5.4615:      0.0001:    YES   
*:          21170:CN(C(=S)SSC(=S)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                             :      3.7151:      3.8330:      7.9537:     -4.1207:      0.0001:    YES   
*:          21173:CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)C=C                                                                                                                                                    :      7.7719:      9.3250:     12.4386:     -3.1136:      0.0001:    YES   
*:          21186:OC1=CC(=C(C=C1)C=NNC(=N)C(=N)NN=CC2=C(O)C=C(O)C=C2)O                                                                                                                                                   :     16.7401:     29.2930:     22.3533:      6.9397:      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   
*:          21237:COC1=CC=C(CC(=O)OCC2=CC=CC=C2)C=C1                                                                                                                                                                     :      3.8759:      7.1700:      8.1314:     -0.9614:      0.0000:    YES   
*:          21264:COC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)[CH](C)O                                                                                                                                                             :      6.1290:     10.3900:     10.6223:     -0.2323:      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   
*:          21272:CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1                                                                                                                                                                      :      2.2459:      5.4170:      6.3295:     -0.9125:      0.0001:    YES   
*:          21303:CCOC(=O)[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                  :      5.0002:      7.6720:      9.3744:     -1.7024:      0.0001:    YES   
*:          21319:NC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                 :      5.6803:     10.7030:     10.1263:      0.5767:      0.0001:    YES   
*:          21332:COC1=C(NOC(=O)CCOC2=CC=CC=C2)C=CC=C1                                                                                                                                                                   :      5.8579:     10.0740:     10.3227:     -0.2487:      0.0001:    YES   
*:          21362:CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=CC=C2[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O                                                                                                                               :     13.5542:     17.5230:     18.8311:     -1.3081:      0.0001:    YES   
*:          21371:CC(=C(C)C1=CC=C(N)C=C1)C2=CC=C(N)C=C2                                                                                                                                                                  :      5.1189:     10.4200:      9.5056:      0.9144:      0.0000:    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   
*:          21432:CC(C)(C)C1=CC=C(OC2=CC=CC=C2)C=C1                                                                                                                                                                      :      2.0776:      3.5170:      6.1434:     -2.6264:      0.0000:    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   
*:          21506:CN(CC1=CC=CC=C1)[CH](CO)C2=CC=CC=C2                                                                                                                                                                    :      4.6530:     10.9360:      8.9905:      1.9455:      0.0001:    YES   
*:          21514:C[CH]1CCCN(C1)C2=C(O)C=CC3=C2C=CC=C3                                                                                                                                                                   :      6.2669:      8.9240:     10.7748:     -1.8508:      0.0001:    YES   
*:          21523:COC1=CC=C(C=C1OC)[CH](N)CC2=CC=CC=C2                                                                                                                                                                   :      3.9540:      9.6400:      8.2178:      1.4222:      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   
*:          21539:CCN(CC1=CC=C(C=C1)S(O)(=O)=O)C2=CC=CC(=C2)C                                                                                                                                                            :      8.7298:     11.3250:     13.4976:     -2.1726:      0.0001:    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   
*:          21564:OCCN(CCO)C1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                               :     11.0093:     16.8930:     16.0176:      0.8754:      0.0001:    YES   
*:          21569:CCCN1C=NC2=C1N=C(N)N=C2SCCC3=CC=CC=C3                                                                                                                                                                  :      8.5319:      8.9430:     13.2788:     -4.3358:      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   
*:          21589:CC(=O)CC(C)=NC1=CC=CC(=C1)N=C(C)CC(C)=O                                                                                                                                                                :      3.6548:      9.4110:      7.8870:      1.5240:      0.0000:    YES   
*:          21597:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(N)C=CC=C2                                                                                                                                                          :      7.9959:      9.6720:     12.6862:     -3.0142:      0.0001:    YES   
*:          21654:CCN(CC)C[CH](O)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                   :      5.0099:     10.6090:      9.3851:      1.2239:      0.0000:    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   
*:          21693:C[CH]1CCCCN1CCCOC2=C(C=CC(=C2)[N+]([O-])=O)C#N                                                                                                                                                         :      5.8719:     10.8390:     10.3381:      0.5009:      0.0001:    YES   
*:          21726:CCN(CC)CCCCNC(=O)C1=NOC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                                       :      9.6352:     16.3950:     14.4985:      1.8965:      0.0001:    YES   
*:          21751:CCOC(=O)[CH](CCC(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                  :      1.9010:      6.8930:      5.9481:      0.9449:      0.0000:    YES   
*:          21754:CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC                                                                                                                                                                      :      4.0877:      5.9140:      8.3656:     -2.4516:      0.0000:    YES   
*:          21853:CCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                   :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          21863:CCOC(=O)[CH](CS(=O)(=O)N(CC)CC)NC(=O)C1=CC=CC=C1                                                                                                                                                       :      9.8550:     13.0030:     14.7416:     -1.7386:      0.0001:    YES   
*:          21867:CC(C)(C)C1=CC(=C(O)C=C1)C2CCCCC2                                                                                                                                                                       :      2.4344:      5.5380:      6.5378:     -0.9998:      0.0000:    YES   
*:          21901:C[CH]1CC(C)(C)O[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                              :      3.7883:      4.9630:      8.0346:     -3.0716:      0.0001:    YES   
*:          21922:CCCCOCCOCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                           :      1.9003:      8.0970:      5.9473:      2.1497:      0.0000:    YES   
*:          21939:CCCN(CCC)C(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                       :      3.0117:      7.1900:      7.1760:      0.0140:      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   
*:          21945:CCN(CC)CCOCC1=CC2=C(CCC2)C=C1                                                                                                                                                                          :      2.6980:      7.2400:      6.8292:      0.4108:      0.0000:    YES   
*:          21965:C[CH]1CCCCN1CCCNC(=O)C2=CC=C(N)C=C2                                                                                                                                                                    :      7.5579:     14.6860:     12.2021:      2.4839:      0.0001:    YES   
*:          21991:CCOC[CH](CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                 :      6.7007:     12.5320:     11.2544:      1.2776:      0.0000:    YES   
*:          22029:CCN(CC)CCOC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                        :      2.3669:      6.1000:      6.4632:     -0.3632:      0.0000:    YES   
*:          22049:CCN(CC)CC1=C(O)C=C(CN(CC)CC)C(=C1)O                                                                                                                                                                    :      8.5439:     16.2650:     13.2921:      2.9729:      0.0000:    YES   
*:          22105:O=C1CCCCCCCCCCCCCCCO1                                                                                                                                                                                  :     -1.0580:      2.5110:      2.6768:     -0.1658:      0.0000:    YES   
*:          22119:CCCCCC(=O)OCCCCOC(=O)CCCCC                                                                                                                                                                             :      2.4514:      5.0260:      6.5566:     -1.5306:      0.0000:    YES   
*:          22161:CCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                               :     -0.6882:      3.0520:      3.0857:     -0.0337:      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   
*:          22253:S1C2=CC=CC=C2C=C1C3=NC4=CC=CC=C4C=C3                                                                                                                                                                   :      4.6128:      8.5530:      8.9461:     -0.3931:      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   
*:          22284:O=C(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                    :      2.4582:      6.7210:      6.5641:      0.1569:      0.0001:    YES   
*:          22293:CC12C(=O)OC(=O)C(C3=C1C=CC=C3)C4=C2C=CC=C4                                                                                                                                                             :      6.4424:      7.3830:     10.9687:     -3.5857:      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   
*:          22300:C1=CC2=C(C=C1)C3=C[N+]4=C(C=CC=C4)C=C3C=C2                                                                                                                                                             :      9.7164:     15.3940:     14.5883:      0.8057:      0.0001:    YES   
*:          22306:OC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2                                                                                                                                                                   :      3.3213:     11.7830:      7.5183:      4.2647:      0.0001:    YES   
*:          22315:OC(=O)C1=C(NC2=CC3=C(C=CC=C3)C=C2)C=CC=C1                                                                                                                                                              :      6.4653:     11.6860:     10.9941:      0.6919:      0.0001:    YES   
*:          22371:O[CH](CC1=NC2=C(C=CC=C2)C=C1)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                 :      6.1126:     13.9320:     10.6042:      3.3278:      0.0001:    YES   
*:          22403:O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3                                                                                                                                                          :     14.3430:     17.0740:     19.7031:     -2.6291:      0.0003:    YES   
*:          22420:C[CH]1CCC2=CC3=C(SC4=CC=CC=C34)C=C2C1=O                                                                                                                                                                :      3.7122:      7.8830:      7.9504:     -0.0674:      0.0001:    YES   
*:          22431:O=C1O[CH](CC2=CC=CC=C2)[CH](C1=O)C3=CC=CC=C3                                                                                                                                                           :      4.7531:      8.5750:      9.1012:     -0.5262:      0.0001:    YES   
*:          22432:OC(=O)C1=C(C=CC=C1)C(=O)C2=CC3=C(CCC3)C=C2                                                                                                                                                             :      4.7308:     10.5540:      9.0766:      1.4774:      0.0001:    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   
*:          22454:CC1=CC=C(NC2=CC3=C(C=CC=C3)C=C2)C=C1                                                                                                                                                                   :      4.4385:      6.9470:      8.7534:     -1.8064:      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   
*:          22459:CC1=CC=C(C=C1)[CH](O)C2=C3C=CC=CC3=CC=N2                                                                                                                                                               :      4.7954:     11.6070:      9.1480:      2.4590:      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   
*:          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   
*:          22516:C[N+]1=C2C=CC=CC2=C(C=CC3=CC=NC=C3)C=C1                                                                                                                                                                :     10.0728:     15.3560:     14.9824:      0.3736:      0.0001:    YES   
*:          22520:NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                   :      6.7242:     13.3210:     11.2803:      2.0407:      0.0001:    YES   
*:          22538:OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(=O)NC3=C4N=CC=CC4=CC=C3                                                                                                                                               :     10.5969:     20.2820:     15.5618:      4.7202:      0.0002:    YES   
*:          22540:CC1=NC(=CC=C1)NC2=C(C)C(=O)N(C2=O)C3=NC(=CC=C3)C                                                                                                                                                       :     11.8299:     15.5990:     16.9249:     -1.3259:      0.0001:    YES   
*:          22541:CC(=O)[CH](N=NC1=C(C=C(C)C=C1)[N+]([O-])=O)C(=O)NC2=CC=CC=C2                                                                                                                                           :      9.4774:     15.5420:     14.3240:      1.2180:      0.0001:    YES   
*:          22579:COC1=CC=CC(=C1OC)C=C(C(O)=O)C2=CC=CC=C2                                                                                                                                                                :      5.7620:     11.6930:     10.2166:      1.4764:      0.0000:    YES   
*:          22586:CCOC(=O)C1=CC=C(C=CC2=CC=C(C=C2)S(O)(=O)=O)C=C1                                                                                                                                                        :      7.6307:     12.3060:     12.2825:      0.0235:      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   
*:          22607:O[CH](C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3                                                                                                                                                              :     10.4522:     16.2400:     15.4018:      0.8382:      0.0001:    YES   
*:          22614:CCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                  :      6.5045:     10.5530:     11.0375:     -0.4845:      0.0001:    YES   
*:          22635:CCNC(=N)NC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                   :      8.4243:     12.4460:     13.1599:     -0.7139:      0.0001:    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   
*:          22718:CCCOC1=CC=C(OCC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                    :      3.7299:      7.5040:      7.9700:     -0.4660:      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   
*:          22805:COC1=CC=C(C=C1)C(=O)[CH](NCCO)C2=CC=CC=C2                                                                                                                                                              :      6.3610:     13.9910:     10.8788:      3.1122:      0.0001:    YES   
*:          22832:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=CC=C4                                                                                                                                         :     16.4688:     19.4420:     22.0533:     -2.6113:      0.0002:    YES   
*:          22834:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC=C(NC(C)=O)C=C3)C1=O                                                                                                                                               :     16.3110:     20.5040:     21.8788:     -1.3748:      0.0001:    YES   
*:          22851:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)N3CCCCC3                                                                                                                                                                  :      6.5717:     10.0150:     11.1117:     -1.0967:      0.0001:    YES   
*:          22889:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC3=NC4=C(N3C)C(=O)N(C)C(=O)N4C)C1=O                                                                                                                                        :     20.5289:     22.8730:     26.5419:     -3.6689:      0.0002:    YES   
*:          22935:CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                      :      3.4974:      8.4320:      7.7130:      0.7190:      0.0000:    YES   
*:          22944:CC(C)CC[N+]1=CC=CC(=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                :      8.2299:     12.7750:     12.9449:     -0.1699:      0.0000:    YES   
*:          22950:CC(C)(C)C1=CC(=C(O)C=C1)CNC2=CC=CC=C2                                                                                                                                                                  :      5.9559:     10.0420:     10.4309:     -0.3889:      0.0001:    YES   
*:          22959:CN[CH](CC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                :      5.8411:      9.2980:     10.3040:     -1.0060:      0.0000:    YES   
*:          22964:CN(CC1=C(O)C(=CC=C1)C)CC2=C(O)C(=CC=C2)C                                                                                                                                                               :      8.3893:     14.5030:     13.1211:      1.3819:      0.0001:    YES   
*:          23014:CC(C)NC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC(C)C                                                                                                                                                           :     11.3163:     14.3270:     16.3570:     -2.0300:      0.0001:    YES   
*:          23018:CC1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CC3(C)C                                                                                                                                                                 :      2.8012:      4.9320:      6.9433:     -2.0113:      0.0001:    YES   
*:          23023:CCC1=C(CC[CH]([CH]1C)C(O)=O)C2=CC=C(OC)C=C2                                                                                                                                                            :      4.8357:      8.1930:      9.1925:     -0.9995:      0.0000:    YES   
*:          23024:COC1=CC=C(C=CC(=O)OCC2CCCCC2)C=C1                                                                                                                                                                      :      3.2546:      6.2280:      7.4446:     -1.2166:      0.0000:    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   
*:          23105:O=C(CCC1CCCCC1)OCCOC2=CC=CC=C2                                                                                                                                                                         :      1.9034:      5.4910:      5.9507:     -0.4597:      0.0000:    YES   
*:          23107:CCOC(=O)C(C(=O)OCC)C(C)(C)CC1=CC=CC=C1                                                                                                                                                                 :      3.4000:      6.7350:      7.6053:     -0.8703:      0.0000:    YES   
*:          23119:CCCC1=C(OCC=C)C(=CC(=C1)C(=O)NC)CCC                                                                                                                                                                    :      4.8845:      8.8450:      9.2464:     -0.4014:      0.0000:    YES   
*:          23144:CCCN(CC)CCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                     :      7.9932:     13.3120:     12.6833:      0.6287:      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   
*:          23225:CCCCC1(CC)COC(OC1)C2=C(OC)C=CC=C2                                                                                                                                                                      :      3.0242:      6.1110:      7.1899:     -1.0789:      0.0000:    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   
*:          23249:CCCCNC1=CC(=C(C=C1)C#N)OCCN(CC)CC                                                                                                                                                                      :      8.6939:     11.1880:     13.4579:     -2.2699:      0.0001:    YES   
*:          23262:CCN(CC)C1=CC=CC(=C1)C(=O)OCCNCC(C)C                                                                                                                                                                    :      7.4311:      9.1660:     12.0618:     -2.8958:      0.0000:    YES   
*:          23263:CCCCNC1=CC(=CC=C1)C(=O)OCCNCC(C)C                                                                                                                                                                      :      7.8551:     10.3550:     12.5305:     -2.1755:      0.0000:    YES   
*:          23289:CC(C)C1=CC(=C(CN(C)C)C(=C1C)C)C(C)C                                                                                                                                                                    :      1.4955:      4.8660:      5.4998:     -0.6338:      0.0000:    YES   
*:          23301:CCN(CC)CCSCCN(CC)C(=O)C1=CC=C(N)C=C1                                                                                                                                                                   :      8.1288:     16.0850:     12.8331:      3.2519:      0.0001:    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   
*:          23313:CN(C)CCOC(=O)C1CC2(C1)CC(C2)C(=O)OCCN(C)C                                                                                                                                                              :      8.4219:     12.7140:     13.1572:     -0.4432:      0.0001:    YES   
*:          23325:O=C(CCCCCC1CCCCC1)OC[CH]2CCCO2                                                                                                                                                                         :      1.2471:      5.6990:      5.2252:      0.4738:      0.0000:    YES   
*:          23361:CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC                                                                                                                                                                   :      3.1395:      4.9030:      7.3174:     -2.4144:      0.0000:    YES   
*:          23369:CCCCCCCCCCCC(=O)CN1CCOCC1                                                                                                                                                                              :      1.4523:      7.2430:      5.4520:      1.7910:      0.0000:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                                                                             :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23416:CCCCN(CCCC)C(=N)OCC(C)(C)CC(C)C                                                                                                                                                                        :      2.7972:      6.2920:      6.9389:     -0.6469:      0.0000:    YES   
*:          23421:CCCCCCCCCCCCCCCCCO                                                                                                                                                                                     :     -1.6147:      3.4010:      2.0614:      1.3396:      0.0000:    YES   
*:          23435:O=C1C=CC(=O)N1C2=C3C=CC=C(N4C(=O)C=CC4=O)C3=CC=C2                                                                                                                                                      :     10.6747:     16.9140:     15.6477:      1.2663:      0.0001:    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   
*:          23460:[O-][N+](=O)C1=CC(=C(NN2C3=C(C=CC=C3)C4=CC=CC=C24)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                      :     11.1112:     11.5450:     16.1303:     -4.5853:      0.0002:    YES   
*:          23462:C1=CC2=CC3=C(C=C2C=C1)C4=C(C=CC=C4)C=C3                                                                                                                                                                :      3.3587:      5.3000:      7.5596:     -2.2596:      0.0001:    YES   
*:          23465:O=C1C=CC(C=C1)=NC2=CC3=C(NC4=CC=CC=C34)C=C2                                                                                                                                                            :      7.0681:     11.0130:     11.6605:     -0.6475:      0.0001:    YES   
*:          23494:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CO4                                                                                                                                                                :      4.5025:      5.5160:      8.8241:     -3.3081:      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   
*:          23512:NC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)S                                                                                                                                                      :      9.1208:     11.2510:     13.9299:     -2.6789:      0.0002:    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   
*:          23517:COC1=CC2=C(SC3=NC4=CC=CC=C4S3)C=C(C)N=C2C=C1                                                                                                                                                           :      7.1965:     13.7400:     11.8025:      1.9375:      0.0002:    YES   
*:          23554:[O-][N+](=O)C1=CC=C(C=C1)N=NNC2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                               :     10.3754:     12.1790:     15.3169:     -3.1379:      0.0001:    YES   
*:          23566:CC(=O)OC1=C2C=CC=CC2=C(OC(C)=O)C3=C1C=CC=C3                                                                                                                                                            :      7.4606:      8.1290:     12.0945:     -3.9655:      0.0001:    YES   
*:          23576:CC1=C2C(=C[N+]3=CC=CC=C13)C=CC4=C2C=CC=C4                                                                                                                                                              :      9.1036:     15.3510:     13.9108:      1.4402:      0.0001:    YES   
*:          23579:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CN=C3                                                                                                                                                                :      4.3808:     11.7330:      8.6896:      3.0434:      0.0001:    YES   
*:          23587:COC(=O)C1=C2C=CC=CC2=NC(=C1C)C3=CC=CC=C3                                                                                                                                                               :      5.2038:      9.4250:      9.5995:     -0.1745:      0.0001:    YES   
*:          23590:CC1=CC=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1                                                                                                                                                             :      7.5017:     10.7640:     12.1399:     -1.3759:      0.0001:    YES   
*:          23596:COC1=CC=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1                                                                                                                                                            :      8.0921:     12.0340:     12.7925:     -0.7585:      0.0001:    YES   
*:          23605:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=CC=C(NC3=CC=CC=C3)C=C2                                                                                                                                                    :     10.5955:     14.8730:     15.5601:     -0.6871:      0.0001:    YES   
*:          23617:O=S(=O)(NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)N3N=N3)C4=CC=CC=C4                                                                                                                                        :     12.0154:     13.2400:     17.1300:     -3.8900:      0.0002:    YES   
*:          23632:O=C(N1CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CC4                                                                                                                                                         :      7.9790:     12.3010:     12.6676:     -0.3666:      0.0001:    YES   
*:          23641:CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O)C                                                                                                                                                   :     11.8058:     16.0710:     16.8982:     -0.8272:      0.0001:    YES   
*:          23647:NC1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N                                                                                                                                                        :     15.3141:     22.9000:     20.7767:      2.1233:      0.0001:    YES   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                    :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    YES   
*:          23694:CNC(=O)C1(CC=C)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                               :      4.7755:     10.0120:      9.1260:      0.8860:      0.0001:    YES   
*:          23702:COC1=CC2=C(C=C1)N=C(CCC3=CC=CC=C3)C=C2                                                                                                                                                                 :      3.2585:      8.3170:      7.4488:      0.8682:      0.0001:    YES   
*:          23708:CSC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                            :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23712:COC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                            :     10.2528:     15.9360:     15.1813:      0.7547:      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   
*:          23763:CCOC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=C(NO)C=CC=C2                                                                                                                                                          :     10.1773:     16.9710:     15.0978:      1.8732:      0.0001:    YES   
*:          23768:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3                                                                                                                                                               :      9.2638:     10.0780:     14.0879:     -4.0099:      0.0002:    YES   
*:          23783:CC1=CC2=C(C=C1C)N(CCOC(=O)CCC(O)=O)C3=NC(=O)NC(=O)C3=N2                                                                                                                                                :     14.9817:     17.6950:     20.4093:     -2.7143:      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   
*:          23820:CC(=O)O[CH]([CH](OC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                       :      6.7431:      8.4420:     11.3012:     -2.8592:      0.0001:    YES   
*:          23821:CCCCOC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                               :      4.8476:      6.7140:      9.2056:     -2.4916:      0.0000:    YES   
*:          23845:CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                               :      6.5272:     11.8660:     11.0626:      0.8034:      0.0001:    YES   
*:          23846:CC1=CC2=CC=CC=C2C=[N+]1C[CH](O)C3=CC=CC=C3                                                                                                                                                             :     11.2687:     16.1970:     16.3044:     -0.1074:      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   
*:          23856:CC(=O)OC1=CC(=CC=C1)CN2CCC3=C(C2)C=CC=C3                                                                                                                                                               :      6.4114:      8.8570:     10.9345:     -2.0775:      0.0001:    YES   
*:          23861:CCCCN1C(=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1C)C                                                                                                                                                             :      5.7871:      9.4880:     10.2444:     -0.7564:      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   
*:          23921:CCN(CCOC(=O)COC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2                                                                                                                                                    :      6.9966:     10.3630:     11.5814:     -1.2184:      0.0001:    YES   
*:          23938:COC1=C(C=CC=C1)C=NNC(=N)C(=N)NN=CC2=C(OC)C=CC=C2                                                                                                                                                       :     10.6491:     15.8180:     15.6194:      0.1986:      0.0001:    YES   
*:          23942:S=C(NCCNC(=S)SSC(=S)NNC1=CC=CC=C1)SSC(=S)NNC2=CC=CC=C2                                                                                                                                                 :     11.3035:     15.2130:     16.3429:     -1.1299:      0.0002:    YES   
*:          23960:CCC[CH]1[CH](CC2=C1C=CC(=C2)O)C3=CC=C(O)C=C3                                                                                                                                                           :      5.9938:     11.1050:     10.4728:      0.6322:      0.0001:    YES   
*:          23989:CCN(CC)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                  :      4.0248:      9.2080:      8.2960:      0.9120:      0.0000:    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   
*:          24089:COC1=C(NC(=O)NC2=CC(=C(O)C=C2C)C(C)C)C=CC=C1                                                                                                                                                           :      9.7091:     14.8330:     14.5802:      0.2528:      0.0001:    YES   
*:          24100:CC1=CC=C(C=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                  :      6.7213:      7.5620:     11.2771:     -3.7151:      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   
*:          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   
*:          24202:COCCN(C)[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                            :      5.9023:     12.7450:     10.3717:      2.3733:      0.0001:    YES   
*:          24204:O=C1CC2(CCCCC2)CC(=O)N1CCC3=CC=CC=C3                                                                                                                                                                   :      3.5287:      7.8420:      7.7476:      0.0944:      0.0001:    YES   
*:          24219:COC1=C(OC)C=C(C[CH](N)C2=CC=C(OC)C(=C2)OC)C=C1                                                                                                                                                         :      7.3477:     12.0950:     11.9696:      0.1254:      0.0001:    YES   
*:          24231:CCOC(=O)C(CCC(=O)C1=CC=CC=C1)(NC(C)=O)C(=O)OCC                                                                                                                                                         :      8.8977:     14.9390:     13.6832:      1.2558:      0.0000:    YES   
*:          24272:CC1=C2CCC(=O)C2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                :      2.6551:      4.8100:      6.7818:     -1.9718:      0.0001:    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   
*:          24289:CC[CH]1C2=C(CC[C]1(C)C(O)=O)C3=C(C[CH](O)CC3)C=C2                                                                                                                                                      :      5.8834:     11.5130:     10.3507:      1.1623:      0.0001:    YES   
*:          24308:CCCC[CH](CC)CN1C(=O)C=C(C)C2=C1C=CC=C2                                                                                                                                                                 :      2.3918:      6.8120:      6.4908:      0.3212:      0.0000:    YES   
*:          24316:CCCCCCCCS(=O)(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                :      5.6573:      6.0820:     10.1008:     -4.0188:      0.0001:    YES   
*:          24317:OC1(CCCCC1)[CH](C(=O)N2CCOCC2)C3=CC=CC=C3                                                                                                                                                              :      4.7834:     14.5800:      9.1347:      5.4453:      0.0001:    YES   
*:          24325:COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3                                                                                                                                                                    :      7.9863:     13.7640:     12.6756:      1.0884:      0.0001:    YES   
*:          24330:C1CN(CCO1)CCN2CC[CH](C2)C3=CNC4=C3C=CC=C4                                                                                                                                                              :      9.6026:     14.7700:     14.4625:      0.3075:      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   
*:          24353:CCC[CH](C)OC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                                                                           :      8.6243:     14.0770:     13.3809:      0.6961:      0.0001:    YES   
*:          24363:CC(C)[CH]1CCC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                             :     -0.0792:      4.3750:      3.7589:      0.6161:      0.0000:    YES   
*:          24402:COC1=C2CCCCC2=C(C=C1)[CH](O)CN3CCCCC3                                                                                                                                                                  :      6.2173:     11.0820:     10.7199:      0.3621:      0.0001:    YES   
*:          24404:CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2                                                                                                                                                                      :      3.3573:      9.0350:      7.5581:      1.4769:      0.0000:    YES   
*:          24440:CC(C)(C)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C                                                                                                                                                                  :     -0.1099:      1.3880:      3.7250:     -2.3370:      0.0000:    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   
*:          24447:CC(C)(C)N1COC2=C(C1)C=C3OCN(CC3=C2)C(C)(C)C                                                                                                                                                            :      5.9370:      8.8660:     10.4100:     -1.5440:      0.0001:    YES   
*:          24451:CCCCCOC(=O)C1=CC=C(NC(=O)CNCC(C)C)C=C1                                                                                                                                                                 :      7.0348:     11.8860:     11.6237:      0.2623:      0.0000:    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   
*:          24500:CCCCOCCOCCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                   :      5.2194:     10.5530:      9.6167:      0.9363:      0.0000:    YES   
*:          24514:CCC[CH](O)[CH](C(=O)OCCN(CC)CC)C1=CC=CC=C1                                                                                                                                                             :      6.2113:     11.7280:     10.7133:      1.0147:      0.0000:    YES   
*:          24545:CCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCC                                                                                                                                                    :     11.3179:      9.7750:     16.3588:     -6.5838:      0.0001:    YES   
*:          24546:CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C                                                                                                                                                          :      9.4716:      9.7750:     14.3176:     -4.5426:      0.0000:    YES   
*:          24562:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C                                                                                                                                                                 :      3.9153:      8.5650:      8.1750:      0.3900:      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   
*:          24625:CCC[CH](C)OC1=NC(=NC(=N1)O[CH](C)CCC)O[CH](C)CCC                                                                                                                                                       :      7.8089:      5.2460:     12.4795:     -7.2335:      0.0001:    YES   
*:          24631:CCCCCC[C](C)(O)C#C[C](C)(O)CCCCCC                                                                                                                                                                      :      2.5629:      6.1200:      6.6799:     -0.5599:      0.0001:    YES   
*:          24640:CCCCCCCCCCCC[CH](C(C)=O)C(=O)OCC                                                                                                                                                                       :      1.3724:      5.3290:      5.3637:     -0.0347:      0.0000:    YES   
*:          24656:CCCCCCCCC=CCCCCCCCC(N)=O                                                                                                                                                                               :      0.3988:      6.0380:      4.2874:      1.7506:      0.0000:    YES   
*:          24669:OCCN(CCO)C(=O)CCCCCCCCC(=O)N(CCO)CCO                                                                                                                                                                   :      9.2728:     17.5990:     14.0979:      3.5011:      0.0000:    YES   
*:          24701:CCCCCCCCCC(CO)CCCCCCC                                                                                                                                                                                  :     -1.0170:      3.2780:      2.7222:      0.5558:      0.0000:    YES   
*:          24715:CCCCN(CCCC)CCCCCCCCCCO                                                                                                                                                                                 :      0.7282:      7.0290:      4.6515:      2.3775:      0.0000:    YES   
*:          24731:[O-][N+](=O)C1=CC(=C(NN=C2C3=C(C=CC=C3)C4=CC=CC=C24)C=C1)[N+]([O-])=O                                                                                                                                  :      8.6199:     11.4050:     13.3761:     -1.9711:      0.0002:    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   
*:          24745:O=C1C2=C(C=CC=C2)N(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                            :      5.2562:      8.0530:      9.6574:     -1.6044:      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   
*:          24795:OC1=CC=C(C=C1)C2(OS(=O)(=O)C3=CC=CC=C23)C4=CC=C(O)C=C4                                                                                                                                                 :     10.2848:     16.6820:     15.2166:      1.4654:      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   
*:          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   
*:          24850:O=C(NNC(=O)C1=CC=NC=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                                    :     14.1051:     20.7140:     19.4402:      1.2738:      0.0001:    YES   
*:          24851:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)SCC4=C(C=CC=C4)[N+]([O-])=O                                                                                                                                          :     11.4170:     12.8100:     16.4684:     -3.6584:      0.0002:    YES   
*:          24852:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                :      3.0538:      8.8480:      7.2226:      1.6254:      0.0001:    YES   
*:          24881:O=C([CH](C1=CC=CC=C1)[N+]2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      8.9610:     14.7900:     13.7532:      1.0368:      0.0001:    YES   
*:          24883:OC(CC1=CC=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                               :      4.2347:     11.6090:      8.5282:      3.0808:      0.0001:    YES   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                                                  :      5.3198:      8.0400:      9.7277:     -1.6877:      0.0001:    YES   
*:          24900:CCOC=C1N=C(OC1=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                             :      5.3741:      7.0460:      9.7878:     -2.7418:      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   
*:          24930:C1CN(CCO1)C2=C(N=C3C=CC=CC3=C2)C4=CC=CC=C4                                                                                                                                                             :      6.5453:     11.2400:     11.0826:      0.1574:      0.0001:    YES   
*:          24978:CC[N+]1=C2C=C(N)C3=C(C=CC=C3)C2=NC4=CC(=CC=C14)C                                                                                                                                                       :     13.6483:     16.5230:     18.9351:     -2.4121:      0.0002:    YES   
*:          24982:CN(CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                 :      9.4473:     15.6520:     14.2908:      1.3612:      0.0001:    YES   
*:          24990:CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3[CH]2N4CCOCC4                                                                                                                                                          :      8.3045:     15.1860:     13.0275:      2.1585:      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   
*:          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   
*:          25050:O=C([CH](CC1=CC=CC=C1)N2CCOCC2)C3=CC=CC=C3                                                                                                                                                             :      4.0413:     10.1470:      8.3143:      1.8327:      0.0001:    YES   
*:          25051:O=C(C[CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                             :      3.5161:     11.4470:      7.7337:      3.7133:      0.0001:    YES   
*:          25052:CCN(CC)CCOC1=CC2=C(C=C1)C3=CC=CC=C3C2=O                                                                                                                                                                :      5.1500:     10.3330:      9.5400:      0.7930:      0.0001:    YES   
*:          25106:COC1=C(OC)C=C(C=C1)C=NNC(=S)NN=CC2=CC(=C(OC)C=C2)OC                                                                                                                                                    :     10.6668:     13.0450:     15.6390:     -2.5940:      0.0001:    YES   
*:          25121:CCOC(=O)[CH](CC)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                           :      4.6108:      9.8860:      8.9439:      0.9421:      0.0001:    YES   
*:          25154:CCN(CC)C[CH](OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                             :      5.3059:      9.4570:      9.7123:     -0.2553:      0.0001:    YES   
*:          25176:CCOC(=O)CCC1=C(NC2=C1C(=CC=C2)C(=O)OCC)C(=O)OCC                                                                                                                                                        :      9.9532:     12.5230:     14.8501:     -2.3271:      0.0001:    YES   
*:          25177:CCOC(=O)[CH](C#N)[CH](C(C(=O)OCC)C(=O)OCC)C1=CC=CC=C1                                                                                                                                                  :      8.3600:     12.8630:     13.0887:     -0.2257:      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   
*:          25204:CCN(CC)C[CH](OC(=O)C1=CC=C(N)C=C1)C2=CC=CC=C2                                                                                                                                                          :      7.4293:     11.9390:     12.0598:     -0.1208:      0.0001:    YES   
*:          25206:CCOC1=CC=C(NC(=O)NC2=CC(=CC=C2C)C(C)C)C=C1                                                                                                                                                             :      7.0812:     10.7280:     11.6750:     -0.9470:      0.0001:    YES   
*:          25214:CCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCS(O)(=O)=O)C=C2                                                                                                                                             :     14.8963:     19.2600:     20.3148:     -1.0548:      0.0001:    YES   
*:          25236:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3C=C2)O                                                                                                                                                  :      4.6677:     10.7800:      9.0068:      1.7732:      0.0002:    YES   
*:          25250:C[C]12CC[C]3(O)[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                                                                                   :      4.6360:     12.2000:      8.9718:      3.2282:      0.0002:    YES   
*:          25256:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC(=O)O2                                                                                                                                            :      6.6472:     11.6520:     11.1952:      0.4568:      0.0002:    YES   
*:          25261:CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                     :      2.6150:      6.1310:      6.7375:     -0.6065:      0.0000:    YES   
*:          25276:CCN(CC)CCCOC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                   :      4.2843:      8.6720:      8.5830:      0.0890:      0.0000:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                           :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    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   
*:          25316:C[CH]1CCC(=O)C2=C3C(=CC(=C12)C)C(C)(C)CC3(C)C                                                                                                                                                          :      1.8534:      4.6860:      5.8955:     -1.2095:      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   
*:          25328:C[C]12CC[CH]3[CH](CC=C4CC(=O)CC[C]34C)[CH]1CCC2=O                                                                                                                                                      :      1.5776:      7.1610:      5.5906:      1.5704:      0.0002:    YES   
*:          25329:C[C]12CCC(=O)C[CH]1CC=C3[CH]2CC[C]4(C)[CH]3CCC4=O                                                                                                                                                      :      1.5872:      7.1610:      5.6012:      1.5598:      0.0002:    YES   
*:          25388:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2S                                                                                                                                                    :      1.1745:      5.4660:      5.1450:      0.3210:      0.0002:    YES   
*:          25412:CCCCCCC(C(=O)OCC)(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                 :      4.1414:      6.4880:      8.4250:     -1.9370:      0.0000:    YES   
*:          25418:CC[N+](CC)(CC)CCOCC1=C2C=CC=CC2=CC=C1                                                                                                                                                                  :      7.1068:     16.1220:     11.7033:      4.4187:      0.0000:    YES   
*:          25421:CCN(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                   :      3.4711:      7.5240:      7.6839:     -0.1599:      0.0000:    YES   
*:          25431:CCN(CC)CC[C](C(O)=O)(C1=CC=CC=C1)C2(O)CCCC2                                                                                                                                                            :      7.8582:     14.3440:     12.5340:      1.8100:      0.0001:    YES   
*:          25439:CCCCOC(=O)C[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCCCC                                                                                                                                                    :      6.2608:      9.0750:     10.7681:     -1.6931:      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   
*:          25471:CCCCN(CCCC)CCOC(=O)C1=C(C)C(=CC=C1C)[N+]([O-])=O                                                                                                                                                       :      4.1346:      9.2210:      8.4174:      0.8036:      0.0001:    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   
*:          25500:COC1=CC=C(CC[C]2(C)OCC(C)(C)[CH](O2)C(C)C)C=C1                                                                                                                                                         :      2.7338:      5.8660:      6.8688:     -1.0028:      0.0001:    YES   
*:          25527:CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCSC(N)=N)C=C1                                                                                                                                                             :      4.9856:     11.7590:      9.3583:      2.4007:      0.0001:    YES   
*:          25559:CC[N+](CC)(CCC#CC[N+](CC)(CC)CC#C)CC#C                                                                                                                                                                 :     11.7164:     19.5690:     16.7994:      2.7696:      0.0002:    YES   
*:          25604:CCCCCCCCCCCCCCCCCCOC=O                                                                                                                                                                                 :     -1.6467:      1.5270:      2.0260:     -0.4990:      0.0000:    YES   
*:          25625:CCCCCCCCCCCCCCCCSC(NC)=NC                                                                                                                                                                              :      2.4106:      6.0860:      6.5115:     -0.4255:      0.0000:    YES   
*:          25627:CCCCCCC(O)(CCCCCC)CCCCCC                                                                                                                                                                               :     -0.0737:      3.1550:      3.7650:     -0.6100:      0.0000:    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   
*:          25658:OC1=C2C=CC3=CC=CC4=CC=C(C5=C1C=CC=C5)C2=C34                                                                                                                                                            :      4.6226:     10.0740:      8.9570:      1.1170:      0.0002:    YES   
*:          25680:C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                               :      3.1723:      5.4050:      7.3536:     -1.9486:      0.0001:    YES   
*:          25683:C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3                                                                                                                                                        :      5.4193:      6.8540:      9.8377:     -2.9837:      0.0001:    YES   
*:          25686:N#CC(C1=CC=CC=C1)=C(C2=CC=CC=C2)C3=CC=NC=C3                                                                                                                                                            :      5.3791:     10.7900:      9.7933:      0.9967:      0.0001:    YES   
*:          25692:O=NN(C1=CC2=C(C=CC=C2)C=C1)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                       :      6.1311:      7.9360:     10.6246:     -2.6886:      0.0001:    YES   
*:          25716:OC1=C(N=NC2=CC3=C(C=C2)C=C(C=C3)S(O)(=O)=O)C4=C(C=CC=C4)C=C1                                                                                                                                           :     11.1295:     17.1670:     16.1506:      1.0164:      0.0002:    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   
*:          25765:OC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(=O)C3=CC=C(O)C=C3                                                                                                                                                    :      7.8315:     17.1200:     12.5045:      4.6155:      0.0001:    YES   
*:          25772:N#CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                              :      4.0045:      7.7930:      8.2737:     -0.4807:      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   
*:          25784:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)C=CC4=CC=CO4                                                                                                                                                         :      7.7384:     12.4270:     12.4016:      0.0254:      0.0001:    YES   
*:          25785:ON=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C4=C1C=CC=C4                                                                                                                                                    :     10.4214:     18.9670:     15.3677:      3.5993:      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   
*:          25843:O=C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3                                                                                                                                                            :      5.5355:      7.2130:      9.9662:     -2.7532:      0.0001:    YES   
*:          25855:O[C](CC1=CC=CC=N1)(C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      5.1376:     10.7620:      9.5263:      1.2357:      0.0001:    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   
*:          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   
*:          25924:OC(=O)C[CH]1CCCC2=C1C=C3C=CC4=C(C=CC=C4)C3=C2                                                                                                                                                          :      3.7768:      9.3190:      8.0219:      1.2971:      0.0001:    YES   
*:          25928:O=S(=O)(SCC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      2.9647:      8.2950:      7.1241:      1.1709:      0.0001:    YES   
*:          25949:O=C(C1=CC=CC=C1)C2=C[N+](=CC=C2)CCC3=CC=CC=C3                                                                                                                                                          :      9.0113:     14.2360:     13.8088:      0.4272:      0.0001:    YES   
*:          25976:CC(=O)N(CC1=CC=CC=C1)[CH]2CC(=O)N(CC3=CC=CC=C3)C2=O                                                                                                                                                    :      8.5907:     14.2760:     13.3438:      0.9322:      0.0001:    YES   
*:          26018:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)OC4CCCCC4                                                                                                                                                            :      7.5235:      9.9910:     12.1639:     -2.1729:      0.0001:    YES   
*:          26031:CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2                                                                                                                                                         :     10.9035:     14.2710:     15.9007:     -1.6297:      0.0001:    YES   
*:          26048:CC(=O)NC1=CC=C(C=C1)C=NCCN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                       :     10.4643:     14.2400:     15.4151:     -1.1751:      0.0001:    YES   
*:          26050:O=C(CCSCCC(=O)NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                          :      8.3883:     14.6270:     13.1201:      1.5069:      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   
*:          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   
*:          26106:CCCCCCSC(=S)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                              :      4.7537:      6.8480:      9.1018:     -2.2538:      0.0001:    YES   
*:          26107:CCN(CC)C[CH](O)C1=CC2=C3C=C(O)C=CC3=CC=C2C=C1                                                                                                                                                          :      8.7170:     15.6020:     13.4835:      2.1185:      0.0001:    YES   
*:          26122:CCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                              :      6.6567:      9.6350:     11.2057:     -1.5707:      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   
*:          26140:COC1=CC(=CC(=C1OC)OC)[C]2(O)N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                    :     10.3983:     16.6930:     15.3422:      1.3508:      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   
*:          26152:C[N+]1(C)CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                      :     11.7485:     21.5920:     16.8348:      4.7572:      0.0001:    YES   
*:          26156:CN(C(=O)CCCCC(=O)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                           :      7.1783:      9.0940:     11.7824:     -2.6884:      0.0001:    YES   
*:          26172:C(CNC[CH]1COC2=C(O1)C=CC=C2)NC[CH]3COC4=C(O3)C=CC=C4                                                                                                                                                   :     11.5211:     15.9510:     16.5835:     -0.6325:      0.0002:    YES   
*:          26183:COC1=C(NC(=O)N2CCN(CC2)C(=O)NC3=C(OC)C=CC=C3)C=CC=C1                                                                                                                                                   :     14.8648:     22.7830:     20.2801:      2.5029:      0.0001:    YES   
*:          26190:COC1=CC=CC(=C1OC)C=NNC(=N)C(=N)NN=CC2=C(OC)C(=CC=C2)OC                                                                                                                                                 :     13.0823:     18.2740:     18.3095:     -0.0355:      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   
*:          26245:C[C](CN1CCCC1)(OC2=CC=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                                                         :      6.8464:     12.0720:     11.4154:      0.6566:      0.0001:    YES   
*:          26260:C(COC1=C(OCC2=CC=CC=C2)C=CC=C1)CN3CCOCC3                                                                                                                                                               :      6.2001:     11.0400:     10.7009:      0.3391:      0.0001:    YES   
*:          26275:C[CH](N1CCN(CC1)[CH](C)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                         :      4.8704:      9.9140:      9.2309:      0.6831:      0.0001:    YES   
*:          26291:CC(C)(C)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                 :      1.9138:     11.1040:      5.9622:      5.1418:      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   
*:          26325:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                    :      3.1409:      5.7800:      7.3188:     -1.5388:      0.0001:    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   
*:          26336:CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC                                                                                                                                                 :      5.8486:      9.8600:     10.3124:     -0.4524:      0.0001:    YES   
*:          26339:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2                                                                                                                                                       :      2.3419:      5.0030:      6.4356:     -1.4326:      0.0001:    YES   
*:          26349:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(N=C=O)[CH]3CC2                                                                                                                                                     :      2.1451:      3.5210:      6.2180:     -2.6970:      0.0001:    YES   
*:          26355:OC[CH]1O[CH](OC[CH]2O[CH](O[CH](C#N)C3=CC=CC=C3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                              :     23.0650:     22.5000:     29.3456:     -6.8456:      0.0002:    YES   
*:          26359:COC1=C(C[CH](C)N[CH](C)CC2=C(OC)C=CC=C2)C=CC=C1                                                                                                                                                        :      3.7581:      8.9280:      8.0012:      0.9268:      0.0001:    YES   
*:          26367:CCOCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)NCCO                                                                                                                                                              :      4.8499:     14.0690:      9.2082:      4.8608:      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   
*:          26384:CCN(CC)CCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                          :      7.3946:     14.2140:     12.0215:      2.1925:      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   
*:          26394:C1CCC(CC1)N(CSC2=NC3=C(S2)C=CC=C3)C4CCCCC4                                                                                                                                                             :      5.0810:      8.0780:      9.4637:     -1.3857:      0.0001:    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   
*:          26471:CCCCCC(=CC1=CC=CC=C1)[CH]2O[CH](C)CC(C)(C)O2                                                                                                                                                           :      2.7727:      4.7030:      6.9118:     -2.2088:      0.0001:    YES   
*:          26490:CCCCOC(=O)C1=CC=CC(=C1)C(=O)OC[CH](CC)CCCC                                                                                                                                                             :      3.3069:      5.4200:      7.5024:     -2.0824:      0.0000:    YES   
*:          26516:CCN(CC)CCC[CH](C)NC1=C2C=C(C)C(=CC2=NC=C1)C                                                                                                                                                            :      6.2964:     11.7520:     10.8074:      0.9446:      0.0001:    YES   
*:          26537:C[CH](N1CCN(C)CC1)[C](O)(C2CCCCC2)C3=CC=CC=C3                                                                                                                                                          :      6.6499:     12.8760:     11.1982:      1.6778:      0.0001:    YES   
*:          26556:CCCCCCCCCCCCC1=CC=C(C=C1)C(C)=O                                                                                                                                                                        :     -0.8053:      3.6130:      2.9563:      0.6567:      0.0000:    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   
*:          26584:CCCCCCCCCCCCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                                 :      2.4249:      5.8210:      6.5273:     -0.7063:      0.0001:    YES   
*:          26595:C[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)C1                                                                                                                                            :      1.0925:      4.6540:      5.0543:     -0.4003:      0.0002:    YES   
*:          26623:O=C(CCCCCCCCC(=O)N1CCCCC1)N2CCCCC2                                                                                                                                                                     :      3.0553:      9.3150:      7.2242:      2.0908:      0.0000:    YES   
*:          26631:CCCCCC=CCC=CCCCCCCCC(=O)OCC                                                                                                                                                                            :      0.5717:      1.7750:      4.4785:     -2.7035:      0.0000:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                                                                              :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26635:CCCCCCC(C1CCCCCC1)(C(=O)OCC)C(=O)OCC                                                                                                                                                                   :      3.4025:      4.8890:      7.6081:     -2.7191:      0.0000:    YES   
*:          26636:CCCCOCCOCCOC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                      :      0.3540:      6.1850:      4.2379:      1.9471:      0.0000:    YES   
*:          26663:CC1CCC(CC1)CCN(C)CCC2CCCCCCC2                                                                                                                                                                          :      0.6112:      3.0570:      4.5222:     -1.4652:      0.0000:    YES   
*:          26670:CC(C)(C)CC(C)(C)NCC#CCNC(C)(C)CC(C)(C)C                                                                                                                                                                :      3.2797:      7.5380:      7.4723:      0.0657:      0.0001:    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   
*:          26678:CCCCCCCCCCCCCCCCCC(=O)OCC                                                                                                                                                                              :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26680:CCCCCCCCCCCCCCCC(=O)O[CH](C)COC                                                                                                                                                                        :      1.3819:      3.7190:      5.3742:     -1.6552:      0.0000:    YES   
*:          26684:CCCCCCCCCCCC(=O)OCCOCCOCCCC                                                                                                                                                                            :      1.1938:      5.7750:      5.1663:      0.6087:      0.0000:    YES   
*:          26715:[O-][N+](=O)C1=CC2=C(C=C1)C(=O)N(C3C4=C(OC5=C3C=CC=C5)C=CC=C4)C2=O                                                                                                                                     :     11.1429:     13.2420:     16.1653:     -2.9233:      0.0003:    YES   
*:          26719:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=S)SC1=CC5=CC=CS5                                                                                                                                                 :      6.6505:     11.7990:     11.1988:      0.6002:      1.0002:          No
*:          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   
*:          26776:COC1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                           :      3.1979:      6.9430:      7.3819:     -0.4389:      0.0001:    YES   
*:          26777:COC1=CC=C(C=C1)C23C(C4=CC=CC=C24)C5=CC=CC=C35                                                                                                                                                          :      2.4895:      6.3880:      6.5987:     -0.2107:      0.0002:    YES   
*:          26782:COC1=C(C=CC=C1)C23C4=CC=CC=C4C2(O)C5=CC=CC=C35                                                                                                                                                         :      5.2729:     10.8270:      9.6759:      1.1511:      0.0002:    YES   
*:          26831:C1=CC=C(C=C1)C=NC(N=CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                           :      4.3808:      4.2740:      8.6896:     -4.4156:      0.0001:    YES   
*:          26881:CN(C1=CC2=C(C=C1)C3=CC=CC=C3C2)S(=O)(=O)C4=CC=C(C)C=C4                                                                                                                                                 :      7.8823:      6.7850:     12.5607:     -5.7757:      0.0001:    YES   
*:          26903:CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                 :     13.1240:     16.3350:     18.3555:     -2.0205:      0.0001:    YES   
*:          26929:CC1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                              :      4.0078:      6.2100:      8.2773:     -2.0673:      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   
*:          26979:CCOC(=O)C(CC1=CC=C(C=C1)[N+]([O-])=O)(CC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OCC                                                                                                                              :      8.4994:     12.8790:     13.2428:     -0.3638:      0.0001:    YES   
*:          26984:CCC(=O)OC1=CC=C(C=C1)C(=CC)C2=CC=C(OC(=O)CC)C=C2                                                                                                                                                       :      5.7416:      7.3050:     10.1940:     -2.8890:      0.0001:    YES   
*:          27015:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCN4CCCCC4)C=C1                                                                                                                                                           :      9.0087:     13.5240:     13.8059:     -0.2819:      0.0002:    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   
*:          27033:CCOC(=O)[CH]([CH](C(=O)OCC)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                 :      6.0346:      9.4240:     10.5180:     -1.0940:      0.0001:    YES   
*:          27040:CCOC(=O)C[C](O)(C1=CC2=C(OCO2)C=C1)C3=CC(=C(OC)C(=C3)OC)OC                                                                                                                                             :     12.5957:     16.7520:     17.7714:     -1.0194:      0.0001:    YES   
*:          27044:O=C1CCCC[CH]1CN(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                              :      3.5180:      9.6600:      7.7357:      1.9243:      0.0001:    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   
*:          27053:CN1O[CH]2CC[CH]1C[CH](C2)OC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                    :      5.7109:      9.1860:     10.1601:     -0.9741:      0.0001:    YES   
*:          27055:CCN(CC)C[CH]1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                       :      6.2318:      9.1100:     10.7360:     -1.6260:      0.0001:    YES   
*:          27063:CCOC(=O)N1CCCC[CH]1C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      6.6628:     13.0820:     11.2124:      1.8696:      0.0001:    YES   
*:          27067:CCOC(=O)[CH](NC(=O)C1=CC=CC=C1)C(C)(C)SCC2=CC=CC=C2                                                                                                                                                    :      6.1140:     12.2090:     10.6058:      1.6032:      0.0001:    YES   
*:          27093:COC(=O)[CH]1[CH](O)CC[CH]2CN3CCC4=C(NC5=CC=CC=C45)[CH]3C[CH]12                                                                                                                                         :     10.3998:     16.5380:     15.3439:      1.1941:      0.0003:    YES   
*:          27098:COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)N3CCCCC3                                                                                                                                                       :      9.6667:     14.3820:     14.5333:     -0.1513:      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   
*:          27109:CC1=CC=C(O)C2=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C#C                                                                                                                                                 :      5.7336:     11.0570:     10.1852:      0.8718:      0.0002:    YES   
*:          27120:CC(=O)OC1=CC2=CC[CH]3[CH]4CCC(=O)[C]4(C)CC(=O)[C]3(S)[C]2(C)CC1                                                                                                                                        :      4.9874:     10.4790:      9.3603:      1.1187:      0.0002:    YES   
*:          27128:CCCCN(CCCC)C1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                             :      4.3680:      9.2740:      8.6755:      0.5985:      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   
*:          27131:CCC(=O)C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                             :      3.7009:      9.3040:      7.9380:      1.3660:      0.0001:    YES   
*:          27134:C1CCN(CC1)CCOC2=CC=C(CCC3=CC=CC=C3)C=C2                                                                                                                                                                :      3.7284:      7.5920:      7.9684:     -0.3764:      0.0001:    YES   
*:          27143:C[CH]1COC[CH](C)N1C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                      :      3.9749:     10.3500:      8.2409:      2.1091:      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   
*:          27146:OCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                            :      4.3304:     12.0290:      8.6339:      3.3951:      0.0001:    YES   
*:          27166:CC=C1CN2CC[CH]1C[CH]2[CH](O)C3=C4C=C(NCCO)C=CC4=NC=C3                                                                                                                                                  :     10.8248:     18.1190:     15.8136:      2.3054:      0.0001:    YES   
*:          27167:CN(C)CCC(C(=O)NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2                                                                                                                                                         :      9.9453:     16.1310:     14.8413:      1.2897:      0.0001:    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   
*:          27210:CC(C)(C)C1=CC(=C(O)C=C1)CC2=C(O)C=CC(=C2)C(C)(C)C                                                                                                                                                      :      5.4278:     10.4610:      9.8471:      0.6139:      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   
*:          27228:CC(=O)S[CH]1CC(=O)C=C2CC[CH]3[CH]4CCC(=O)O[C]4(C)CC[CH]3[C]12C                                                                                                                                         :      4.5977:      9.9590:      8.9294:      1.0296:      0.0002:    YES   
*:          27229:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CS)[C]4(C)CC(=O)[CH]23                                                                                                                                      :      5.8585:     12.8630:     10.3232:      2.5398:      0.0002:    YES   
*:          27253:CC[CH]([CH](CC)C1=CC=C(C=C1)N(C)C)C2=CC=C(OC)C=C2                                                                                                                                                      :      3.2437:      5.7300:      7.4325:     -1.7025:      0.0001:    YES   
*:          27271:CN(C)CC1=CC2=C(CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)C=C1O                                                                                                                                                  :      5.2149:     12.6820:      9.6118:      3.0702:      0.0002:    YES   
*:          27322:C[CH]1C[C]2(C)C(=CC1=O)CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH]5O[C]235                                                                                                                                     :      3.7058:     11.1170:      7.9434:      3.1736:      0.0003:    YES   
*:          27332:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C(=O)CO                                                                                                                                            :      5.0991:      5.8010:      9.4837:     -3.6827:      0.0002:    YES   
*:          27352:CC[CH]1CCCN1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                                                           :      3.6537:      7.6350:      7.8858:     -0.2508:      0.0001:    YES   
*:          27353:O=C(OCCCN1CCCC1)[CH](C2CCCCC2)C3=CC=CC=C3                                                                                                                                                              :      3.9828:      7.6350:      8.2496:     -0.6146:      0.0001:    YES   
*:          27359:COC1=CC(=C2N=CC=CC2=C1)NCCCCCC[CH]3CCCCN3                                                                                                                                                              :      6.5712:     13.3950:     11.1112:      2.2838:      0.0001:    YES   
*:          27362:COC1=CC(=C2N=CC=CC2=C1)NCCN(CC(C)C)C3CCCC3                                                                                                                                                             :      7.0658:     13.1770:     11.6579:      1.5191:      0.0001:    YES   
*:          27394:CC(=O)[CH]1[CH](S)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                       :      2.8414:      9.3830:      6.9878:      2.3952:      0.0002:    YES   
*:          27399:CC(=O)[C]12O[CH]1C[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                      :      3.3686:     10.0100:      7.5706:      2.4394:      0.0003:    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   
*:          27411:CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                     :      6.1686:      9.4800:     10.6660:     -1.1860:      0.0000:    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   
*:          27448:CCCCCOC1=CC=C(OCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                              :      8.4311:     12.9870:     13.1674:     -0.1804:      0.0001:    YES   
*:          27469:CCCCCCCCCC[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                 :      1.6914:      6.9590:      5.7164:      1.2426:      0.0000:    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   
*:          27481:CCCCCCCCCCCCCCCC1=CC(=CC=C1)O                                                                                                                                                                          :      0.4124:      4.4850:      4.3024:      0.1826:      0.0000:    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   
*:          27519:CCCCCCCCC=CCCCCCCCC1=NC[CH](C)O1                                                                                                                                                                       :      0.5622:      2.4420:      4.4681:     -2.0261:      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   
*:          27564:CCCCCCCCN(CCCCCCCC)C(=N)OCCCC                                                                                                                                                                          :      2.2157:      5.8010:      6.2960:     -0.4950:      0.0000:    YES   
*:          27606:CN(C(=O)C1=CC=CC=C1)C2=CC=CC3=C2C(=O)C4=CC=CC(=C4C3=O)N                                                                                                                                                :     10.4478:     17.2820:     15.3969:      1.8851:      0.0001:    YES   
*:          27624:NC1=C2C(=C(C=CC2=C(C=C1N=NC3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)N=NC4=CC=C(C=C4)[N+]([O-])=O)O                                                                                                            :     23.2964:     30.9070:     29.6014:      1.3056:      0.0002:    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   
*:          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   
*:          27661:CC(=O)NC1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3                                                                                                                                                     :      7.6702:     11.4560:     12.3261:     -0.8701:      0.0001:    YES   
*:          27703:CC1=CC2=CC=CC=C2C=[N+]1CC(=O)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                     :     11.0555:     15.6760:     16.0687:     -0.3927:      0.0001:    YES   
*:          27743:CC1=CC=C(C=C1)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                       :      2.9782:      7.0280:      7.1390:     -0.1110:      0.0001:    YES   
*:          27745:O=C(C[CH](SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      2.4990:      9.0430:      6.6093:      2.4337:      0.0001:    YES   
*:          27751:C[CH](C1=CC=CC=C1)C(C(O)=O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                    :      5.4601:      9.2940:      9.8828:     -0.5888:      0.0001:    YES   
*:          27760:COC1=CC=C(C=C1OC(C)=O)[CH]2CC(=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3O2                                                                                                                                       :     10.5846:     14.6720:     15.5481:     -0.8761:      0.0001:    YES   
*:          27763:O=C(C[CH](NCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                        :      4.5220:     10.7170:      8.8457:      1.8713:      0.0001:    YES   
*:          27769:COC1=CC=C(C=C1)C(=NCC2=CC=CC=C2)C3=CC=C(OC)C=C3                                                                                                                                                        :      5.3245:      8.0490:      9.7329:     -1.6839:      0.0001:    YES   
*:          27774:CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                             :      8.2307:      9.4670:     12.9458:     -3.4788:      0.0001:    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   
*:          27861:OC1=C(CNCC2=CC=CC=C2)C=C(O)C(=C1)CNCC3=CC=CC=C3                                                                                                                                                        :     10.8379:     19.6270:     15.8281:      3.7989:      0.0001:    YES   
*:          27868:OC(=O)[CH](CSSC[CH](NC(=O)CC1=CC=CC=C1)C(O)=O)NC(=O)CC2=CC=CC=C2                                                                                                                                       :     14.1651:     22.2670:     19.5065:      2.7605:      0.0001:    YES   
*:          27870:OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CC2=CC=CC=C2)C(O)=O                                                                                                                                        :     13.6065:     19.8120:     18.8889:      0.9231:      0.0001:    YES   
*:          27881:CCC(=O)C(CC)(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2                                                                                                                                                 :      6.6072:      9.9630:     11.1510:     -1.1880:      0.0001:    YES   
*:          27902:CCN(CC)C(=CC(=O)C1=CC=C(OC)C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                   :      8.0845:     13.2570:     12.7842:      0.4728:      0.0001:    YES   
*:          27903:CC1(C)O[CH]2O[CH]3[CH](CNC4=CC=CC=C4)O[CH](O[CH]3[CH]2O1)C5=CC=CC=C5                                                                                                                                   :     11.7453:     16.9030:     16.8313:      0.0717:      0.0003:    YES   
*:          27904:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](NC(=S)SCC3=CC=CC=C3)[CH]1O)C4=CC=CC=C4                                                                                                                                  :      9.5229:     19.1660:     14.3743:      4.7917:      0.0002:    YES   
*:          27908:N#CC(CCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                              :      4.5911:      9.6230:      8.9222:      0.7008:      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   
*:          27919:O=C(CCCSCCCC(=O)NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                        :      8.0963:     14.3810:     12.7972:      1.5838:      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   
*:          27935:COC1=CC=C(C=C1OC)[CH]2[CH]3COC[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                                                                               :      6.5164:     11.3620:     11.0506:      0.3114:      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   
*:          27972:O=S(=O)(N1CCOCC1)C2=CC=C(OCCOC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C=C2                                                                                                                                       :     12.1325:     16.9100:     17.2594:     -0.3494:      0.0002:    YES   
*:          27982:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C)C#C                                                                                                                                            :      3.8513:      7.4240:      8.1042:     -0.6802:      0.0002:    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   
*:          27987:COC1=CC=C(C=C1OC)[CH]2[CH](CO)[CH](CO)CC3=C2C=C(OC)C(=C3)OC                                                                                                                                            :      8.2154:     13.9240:     12.9289:      0.9951:      0.0001:    YES   
*:          28027:CCCCN(CCCC)C(=N)C1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                             :      4.7579:      8.6360:      9.1065:     -0.4705:      0.0001:    YES   
*:          28036:CSCC[CH](N)C(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)[CH](N)CCSC)C=C2                                                                                                                                  :     16.1884:     24.1120:     21.7433:      2.3687:      0.0001:    YES   
*:          28043:C[CH]1C[C]2(C)[CH]3[CH](CCC2=CC1=O)[CH]4CC[CH](C(C)=O)[C]4(C)CC3=O                                                                                                                                     :      2.4190:     10.4830:      6.5208:      3.9622:      0.0002:    YES   
*:          28108:CCN(CC)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(CC)CC)C=C1                                                                                                                                         :     11.7000:     12.0900:     16.7812:     -4.6912:      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   
*:          28140:CCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                             :      6.1947:     14.2810:     10.6949:      3.5861:      0.0001:    YES   
*:          28148:CCOC(=O)N1CCN(CCCOC2=C(C=CC=C2)C3CCCCC3)CC1                                                                                                                                                            :      6.3530:     11.9510:     10.8700:      1.0810:      0.0001:    YES   
*:          28159:CCCCCC(=CC1=CC=CC=C1)[CH]2OCC(C)(C)[CH](O2)C(C)C                                                                                                                                                       :      2.0225:      4.4570:      6.0824:     -1.6254:      0.0001:    YES   
*:          28163:C[CH](CO)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                      :      4.4276:      9.5200:      8.7414:      0.7786:      0.0002:    YES   
*:          28182:CC1(C)CCC[N+]1(C)CCOC(=O)[C](O)(C2CCCC2)C3=CC=CC=C3                                                                                                                                                    :     10.8110:     16.5830:     15.7984:      0.7846:      0.0001:    YES   
*:          28190:CCCCN(CCCC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                         :      9.6004:     17.1340:     14.4601:      2.6739:      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   
*:          28219:CC[N+](C)(CC)CCOC(=O)[CH](C1=CC=CC=C1)C2(O)CCC(C)CC2                                                                                                                                                   :      9.6769:     19.8570:     14.5446:      5.3124:      0.0001:    YES   
*:          28283:CCCCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                            :     -0.2789:      1.4180:      3.5382:     -2.1202:      0.0000:    YES   
*:          28284:CCCCCCCCCCCC(=O)OC[CH](C)CCC[CH](C)CC                                                                                                                                                                  :     -0.6722:      1.4180:      3.1034:     -1.6854:      0.0000:    YES   
*:          28343:OC1=C(C=NNC(=S)NN=CC2=C3C=CC=CC3=CC=C2O)C4=C(C=CC=C4)C=C1                                                                                                                                              :     10.1410:     18.1190:     15.0577:      3.0613:      0.0002:    YES   
*:          28365:OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                      :     15.3675:     20.1690:     20.8358:     -0.6668:      0.0002:    YES   
*:          28392:OC1=C(CC2CCC(CC2)C3=CC=CC=C3)C(=O)C4=C(C=CC=C4)C1=O                                                                                                                                                    :      4.8414:      9.1280:      9.1989:     -0.0709:      0.0001:    YES   
*:          28409:O[C]1(CN(C[CH](O1)C2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                 :      7.0013:     14.3180:     11.5867:      2.7313:      0.0001:    YES   
*:          28450:CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)CC)C(=CC=C1)CC                                                                                                                                                 :      9.5966:     15.3620:     14.4559:      0.9061:      0.0002:    YES   
*:          28454:C(CC[N+]1=CC2=C(C=CC=C2)C=C1)CC[N+]3=CC4=CC=CC=C4C=C3                                                                                                                                                  :     15.5708:     14.0410:     21.0605:     -7.0195:      0.0001:    YES   
*:          28480:CCOC(=O)[CH](CC(=O)C1=CC2=C(OCO2)C=C1)CC3=CC(=C(OC)C(=C3)OC)OC                                                                                                                                         :     11.2060:     14.9750:     16.2351:     -1.2601:      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   
*:          28483:CC1=CC=C(C=C1)S(=O)(=O)O[CH](COC(=O)C2=CC=CC=C2)[CH]3O[CH]4OC(C)(C)O[CH]4[CH]3O                                                                                                                        :     11.8530:     19.9070:     16.9503:      2.9567:      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   
*:          28557:CCCOC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                         :      5.5645:      9.7120:      9.9983:     -0.2863:      0.0001:    YES   
*:          28590:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC=C(C(C)=O)[C]4(C)CC(=O)[CH]23)C1                                                                                                                               :      3.9009:      9.8100:      8.1591:      1.6509:      0.0002:    YES   
*:          28592:CC(=O)O[CH]1C[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=CC1=O)OC(C)=O                                                                                                                                  :      5.6040:      8.4120:     10.0419:     -1.6299:      0.0002:    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   
*:          28631:CC[N+](C)(CC)CCCN(C)C(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                  :     12.5244:     21.2150:     17.6926:      3.5224:      0.0001:    YES   
*:          28635:CC(=O)O[CH]1CC[C]2(C)[CH](CC=C3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                   :      2.7809:      6.1200:      6.9208:     -0.8008:      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   
*:          28682:C[N+](C)(C)CCOC(OCC[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                :     14.9621:     23.1290:     20.3876:      2.7414:      0.0001:    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   
*:          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   
*:          28848:CN(C)C[CH](OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                 :      6.5677:     10.2170:     11.1073:     -0.8903:      0.0001:    YES   
*:          28880:CCOCC1=C(C=CC=C1)C(O)(C2=C(OC)C=CC=C2)C3=C(OC)C=CC=C3                                                                                                                                                  :      7.6465:     13.0710:     12.3000:      0.7710:      0.0001:    YES   
*:          28893:CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                    :      9.0183:     14.2780:     13.8166:      0.4614:      0.0001:    YES   
*:          28903:CCN(CC)CCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)N                                                                                                                                             :     13.2098:     17.8730:     18.4503:     -0.5773:      0.0002:    YES   
*:          28909:CN(C)C1=CC=C(C=C1)C([CH](O)C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C                                                                                                                                              :      8.7288:     12.3230:     13.4965:     -1.1735:      0.0001:    YES   
*:          28911:COC1=CC(=CC=C1O)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                :      8.0824:     13.2200:     12.7819:      0.4381:      0.0001:    YES   
*:          28931:C[CH](CN1CCCCCCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                       :      4.7692:      9.3770:      9.1190:      0.2580:      0.0001:    YES   
*:          28933:CN(CCCC[CH]1CCCN(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                  :      7.7688:     11.1050:     12.4351:     -1.3301:      0.0001:    YES   
*:          28938:CC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                             :      8.2722:     15.5730:     12.9917:      2.5813:      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   
*:          29032:CCN(CC)C1=CC=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC=C(C=C2)N(CC)CC                                                                                                                                             :     12.6322:     16.4670:     17.8119:     -1.3449:      0.0001:    YES   
*:          29039:C[CH]1C[CH]2[CH](CC[C]3(C)[CH]2CC[C]3(OC(C)=O)C(C)=O)[C]4(C)CCC(=O)C=C14                                                                                                                               :      4.3832:      8.8390:      8.6923:      0.1467:      0.0002:    YES   
*:          29050:CCCCN(CCCC)C[CH](O)C1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                          :      4.1208:     10.0330:      8.4022:      1.6308:      0.0001:    YES   
*:          29052:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                         :      5.0706:      7.8100:      9.4523:     -1.6423:      0.0001:    YES   
*:          29067:CCCCCCCCCCCCNC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                      :      7.1373:     11.8120:     11.7370:      0.0750:      0.0001:    YES   
*:          29070:CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[C](O)(CC=C)C[C]12C                                                                                                                                  :      3.6410:     11.1270:      7.8717:      3.2553:      0.0002:    YES   
*:          29071:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC(=O)[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                :      4.8319:     11.8120:      9.1883:      2.6237:      0.0002:    YES   
*:          29099:C[CH](CCC(O)=O)[CH]1CCC2=C3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                                 :      7.7487:     10.7620:     12.4130:     -1.6510:      0.0002:    YES   
*:          29103:CN(C)CCC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                     :      7.4454:      8.9210:     12.0776:     -3.1566:      0.0002:    YES   
*:          29127:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                               :      4.8328:      9.2630:      9.1893:      0.0737:      0.0001:    YES   
*:          29140:CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC                                                                                                                                                             :      4.4201:      7.4410:      8.7331:     -1.2921:      0.0000:    YES   
*:          29154:CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC                                                                                                                                                                    :      1.5624:      4.6440:      5.5738:     -0.9298:      0.0000:    YES   
*:          29185:CCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                                                                               :     -3.4001:     -0.4470:      0.0876:     -0.5346:      0.0000:    YES   
*:          29189:CCCCCCCCCCCCSCCCCCCCCCCCC                                                                                                                                                                              :     -2.3559:      0.3980:      1.2420:     -0.8440:      0.0000:    YES   
*:          29252:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(N)C=C4)C=C2                                                                                                                            :     17.7146:     22.6970:     23.4305:     -0.7335:      0.0002:    YES   
*:          29258:CN1CCC([CH](C1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                  :      4.1949:      8.1480:      8.4841:     -0.3361:      0.0001:    YES   
*:          29270:CC1=NC2=C(C=C(NC(=O)CCCC(=O)NC3=CC4=C(N)C=C(C)N=C4C=C3)C=C2)C(=C1)N                                                                                                                                    :     15.7380:     26.4450:     21.2453:      5.1997:      0.0002:    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   
*:          29320:CCCCN(CCCC)CCC(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                      :      4.3039:      9.4720:      8.6046:      0.8674:      0.0001:    YES   
*:          29332:COC1=CC=C(C=C1)[CH]([CH](N2CCOCC2)C(=O)C3=CC=C(OC)C=C3)N4CCOCC4                                                                                                                                        :     10.2234:     18.0720:     15.1488:      2.9232:      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   
*:          29399:CCC(C(C)C)C(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                          :     12.8600:     21.1870:     18.0636:      3.1234:      0.0001:    YES   
*:          29432:CCCCN(CC)CCCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                   :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29433:CCCCN(CCC)CCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                   :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29442:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)[CH](C)CCCCCC                                                                                                                                                     :      2.8691:      7.7060:      7.0184:      0.6876:      0.0000:    YES   
*:          29453:CCCCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                   :      0.5579:      3.3900:      4.4633:     -1.0733:      0.0000:    YES   
*:          29473:C1=CC2=C(C=C1)C3=CC=CC=C3C2C4C5=CC=CC=C5C6=C4C=CC=C6                                                                                                                                                   :      4.8839:      6.2970:      9.2459:     -2.9489:      0.0003:    YES   
*:          29515:O=C(C=CC1=CC=CC=C1)[CH](C(=O)C=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                           :      4.6491:     14.6060:      8.9863:      5.6197:      0.0001:    YES   
*:          29528:CC(C)=NN=C1[CH](C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C1C=CC=C4                                                                                                                                       :      5.8891:     11.5290:     10.3571:      1.1719:      0.0001:    YES   
*:          29530:N(N=C(C1=CC=CC=C1)C(=NNC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                             :      8.6656:     11.5160:     13.4266:     -1.9106:      0.0001:    YES   
*:          29533:S=C1N(CCSC2=C3N=CN(CC4=CC=CC=C4)C3=NC=N2)C=NC5=C1N=CN5CC6=CC=CC=C6                                                                                                                                     :     15.6850:     17.9240:     21.1868:     -3.2628:      0.0004:    YES   
*:          29535:C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                  :      4.5074:      7.4370:      8.8295:     -1.3925:      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   
*:          29547:C[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                          :      5.4533:     12.6000:      9.8753:      2.7247:      0.0001:    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   
*:          29569:CC(=O)OC1=CC=C(C=C1OC(C)=O)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC(C)=O)C(=C4)OC(C)=O                                                                                                                       :     12.4555:     14.0430:     17.6165:     -3.5735:      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   
*:          29573:CN(C)CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=C4C=CC=CC4=CC=N3                                                                                                                                                 :      5.9674:     13.4180:     10.4436:      2.9744:      0.0001:    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   
*:          29613:CC(C)C1=CC=C(C=C1)C=C2CCCC(=CC3=CC=C(C=C3)C(C)C)C2=O                                                                                                                                                   :      1.5754:      6.8240:      5.5881:      1.2359:      0.0001:    YES   
*:          29616:COC1=CC=C(CC(=O)C2=C(OC)C(=C3OC(C)(C)C=CC3=C2O)CC=C(C)C)C=C1                                                                                                                                           :      6.4453:     10.4440:     10.9720:     -0.5280:      0.0001:    YES   
*:          29685:CCN(CC)CC1=CC(=CC(=C1O)C2=CC=CC=C2)[CH]3C[CH](C)CC(C)(C)C3                                                                                                                                             :      4.5362:      9.7100:      8.8615:      0.8485:      0.0001:    YES   
*:          29701:CC(C)[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3                                                                                                                                           :     12.3585:     14.1170:     17.5092:     -3.3922:      0.0001:    YES   
*:          29704:CN(C)CCCNCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)CNCCCN(C)C)C=C2                                                                                                                                    :     20.1766:     26.0950:     26.1523:     -0.0573:      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   
*:          29710:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](OC=O)[C]12C)OC=O                                                                                                                      :      6.2909:      9.9510:     10.8013:     -0.8503:      0.0002:    YES   
*:          29716:CCCCCCCCCCCCCCCCC[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                          :      5.6009:      7.8040:     10.0385:     -2.2345:      0.0001:    YES   
*:          29723:CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CCSCCC(=O)O[CH]3C[CH]4CC[C]3(C)C4(C)C                                                                                                                                :      5.1323:      7.3120:      9.5204:     -2.2084:      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   
*:          29740:CCCCCCCCCCCCCCCCCC(=O)C1=CC=C(OC)C(=C1)OC                                                                                                                                                              :      2.2801:      5.4960:      6.3673:     -0.8713:      0.0000:    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   
*:          29769:CCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                                                                                                            :     -2.9291:      2.2930:      0.6083:      1.6847:      0.0000:    YES   
*:          29771:C[N+]1(CCCCCCCCCC[N+]2(C)CCCCCCC2)CCCCCCC1                                                                                                                                                             :     10.0802:     16.3990:     14.9905:      1.4085:      0.0000:    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   
*:          29787:O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)C3=CC(=CC=C3)C4=CC=CC=C4                                                                                                                                               :      3.4225:      8.8630:      7.6301:      1.2329:      0.0001:    YES   
*:          29796:CN(C)C1=CC=C(C=C1)C(C2=C(O)C3=C(OC2=O)C=C(O)C=C3)C4=C(O)C5=C(OC4=O)C=C(O)C=C5                                                                                                                          :     20.9031:     23.7260:     26.9556:     -3.2296:      0.0002:    YES   
*:          29818:COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(OC)C=C(C=C2OC)C(=O)C3=CC4=C(OCO4)C=C3C                                                                                                                                 :     13.8268:     17.3670:     19.1325:     -1.7655:      0.0002:    YES   
*:          29828:O=C(C[CH](N1CCN(CC1)CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                          :      7.2422:     15.3960:     11.8530:      3.5430:      0.0001:    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   
*:          29860:COC1=CC=C(CN2CCN(CC3=CC=C(OC)C=C3)C2C4=CC=C(OC)C(=C4)OC)C=C1                                                                                                                                           :     11.6190:     13.7880:     16.6917:     -2.9037:      0.0001:    YES   
*:          29861:CCN(CC)C1=C2C=CC=NC2=C(CC3=C4N=CC=CC4=C(C=C3)N(CC)CC)C=C1                                                                                                                                              :      9.1934:     14.2110:     14.0101:      0.2009:      0.0002:    YES   
*:          29891:CCCCOC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                         :      8.4244:     16.4750:     13.1600:      3.3150:      0.0002:    YES   
*:          29900:CCCCCCCCCCCCOC(=O)N[CH]1C2=C(OC3=C1C=CC=C3C)C=CC=C2                                                                                                                                                    :      4.5334:      8.8540:      8.8583:     -0.0043:      0.0001:    YES   
*:          29907:CCCCCC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                              :      7.7764:     12.6950:     12.4435:      0.2515:      0.0002:    YES   
*:          29940:CC(C)(C)CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                      :      8.2814:     10.4560:     13.0018:     -2.5458:      0.0002:    YES   
*:          29952:CCCCCCCCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                               :      5.2923:      8.7420:      9.6973:     -0.9553:      0.0000:    YES   
*:          29957:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                         :      5.0580:      7.9710:      9.4383:     -1.4673:      0.0001:    YES   
*:          29978:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                  :      0.1155:      3.7930:      3.9741:     -0.1811:      0.0002:    YES   
*:          29983:CCN(CC)CC1=CC(=CC(=C1O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C                                                                                                                                               :      2.1556:      7.4580:      6.2295:      1.2285:      0.0001:    YES   
*:          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   
*:          30036:COC1=C2C(=C(OC)C=C1)C(=C3C=CC=CC3=C2C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                            :      5.8081:      8.9750:     10.2676:     -1.2926:      0.0002:    YES   
*:          30059:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(NS(=O)(=O)C4=CC=C(NC(C)=O)C=C4)C=C3                                                                                                        :     20.9504:     24.0140:     27.0078:     -2.9938:      0.0003:    YES   
*:          30082:CCN(CC)C1=CC2=C(C=C1)C3(OC(=O)C4=C3C=CC=C4)C5=C(O2)C=C(C=C5)N(CC)CC                                                                                                                                    :     12.0121:     11.1900:     17.1262:     -5.9362:      0.0003:    YES   
*:          30083:CCNC1=CC2=C(C=C1C)C(=C3C=C(C)C(C=C3O2)=NCC)C4=C(C=CC=C4)C(=O)OCC                                                                                                                                       :     10.0807:     10.4760:     14.9910:     -4.5150:      0.0002:    YES   
*:          30109:CC(C)(C)C1=CC=C(O)C(=C1)CN(CC2=C(O)C=CC(=C2)C(C)(C)C)C3=CC=CC=C3                                                                                                                                       :      8.5423:     13.3950:     13.2903:      0.1047:      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   
*:          30208:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(CC)CC                                                                                                                                                         :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30249:COC1=CC=C(C=C1)C2(C3=CC=C(OC)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=C(OC)C=C5                                                                                                                                   :      7.8089:     11.9750:     12.4795:     -0.5045:      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   
*:          30308:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OC(C)=O                                                                                                                :      4.1543:      6.9830:      8.4392:     -1.4562:      0.0004:    YES   
*:          30325:CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)C                                                                                                                               :     -0.7906:      2.7850:      2.9724:     -0.1874:      0.0002:    YES   
*:          30358:NC1=CC2=C(C=C1)N=C3C=C(NC4=CC=CC=C4)C(C=C3N2C5=CC=CC=C5)=NC6=CC=CC=C6                                                                                                                                  :     13.6371:     14.4810:     18.9228:     -4.4418:      0.0003:    YES   
*:          30376:CC1(C)O[CH]2O[CH]([CH](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]2O1                                                                                                             :     13.3974:     17.2030:     18.6578:     -1.4548:      0.0003:    YES   
*:          30396:COC1=CC=C(C[CH](N=CC2=CC=C(OC)C=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                                                       :     21.4680:     29.7400:     27.5801:      2.1599:      0.0004:    YES   
*:          30404:CC(=O)OC=C(C)[CH]1CC[CH]2[C]1(C)CC=C3[C]4(C)CC[CH](C[C]45C=C[C]23[CH]6[CH]5C(=O)OC6=O)OC(C)=O                                                                                                          :      9.1807:      8.3170:     13.9961:     -5.6791:      1.0004:          No
*:          30405:COC(=O)C[CH]1[C]2(C)[CH](O[CH]3C[CH](C(=C23)C)C4=COC=C4)[CH](OC(C)=O)[CH]5[C](C)(C=CC(=O)[C]15C)C(=O)OC                                                                                                :      9.6514:     14.8960:     14.5164:      0.3796:      0.0005:    YES   
*:          30417:CCN(CC)CCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCN(CC)CC                                                                                                                                    :     15.8548:     20.4670:     21.3745:     -0.9075:      0.0002:    YES   
*:          30435:CC1(C)[CH]2CC[C]3(C)[CH](C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)[C]2(C)CCC1=O                                                                                                                  :      3.3806:     11.6880:      7.5838:      4.1042:      0.0003:    YES   
*:          30480:OC1=CC(=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=CC(=C(N=NC5=CC6=C(C=C5)C=C(C=C6)S(O)(=O)=O)C(=C4C=C3)O)S(O)(=O)=O)S(O)(=O)=O                                                                                      :     32.0148:     42.5070:     39.2399:      3.2671:      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   
*:          30502:CC1=C2C=C(CC3=CC4=C(C=C3)N=C(C=C4C)N5CCCCC5)C=CC2=NC(=C1)N6CCCCC6                                                                                                                                      :      9.9685:     14.5900:     14.8670:     -0.2770:      0.0004:    YES   
*:          30503:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN[CH]4[CH]5SC(C)(C)[CH](N5C4=O)C(O)=O)C(=O)C6=C(O)C=CC=C6[C]3(C)O                                                                                :     31.9704:     29.3680:     39.1908:     -9.8228:      2.0005:          No
*:          30523:CC[CH](C=C[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O)C(C)C                                                                                                                      :      0.3201:      1.7720:      4.2004:     -2.4284:      0.0002:    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   
*:          30576:O=S(=O)(N(CCCOC1=CC=CC=C1)CCN(CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                         :     10.9763:     14.3630:     15.9812:     -1.6182:      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   
*:          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   
*:          30638:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=C(CC4=CC=C(C=C4)S(=O)(=O)N(C)C5=CC=C(C=C5)C6=NCCN6)C=C3                                                                                                        :     20.9852:     19.7060:     27.0463:     -7.3403:      0.0004:    YES   
*:          30677:CC1=C(C=CC(=C1)NC(=O)C2=CC=C(N)C=C2)N=NC3=CC4=CC(=C(N=NC5=CC6=C(C=C5)C=C(C=C6)S(O)(=O)=O)C(=C4C=C3)O)S(O)(=O)=O                                                                                        :     27.7172:     36.1150:     34.4888:      1.6262:      0.0004:    YES   
*:          30783:CCCCC[CH](O)[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=C[CH](O)[CH](C)OC1=O)C                                                                                          :     21.0251:     16.6700:     27.0905:    -10.4205:      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   
*:          30835:OC(C1=CC=C(C=C1)C2=CC=CC=C2)(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6                                                                                                                         :      5.9763:     12.1930:     10.4535:      1.7395:      0.0003:    YES   
*:          30852:CC(=C)[CH]1CC[C]2(C)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]12                                                                                                   :      1.4493:      2.7260:      5.4488:     -2.7228:      0.0004:    YES   
*:          30861:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=C6C7=CC=CC=C7C8=CC=C(C=C68)[N+]([O-])=O                                                                                           :      9.3158:     14.7700:     14.1454:      0.6246:      1.0008:          No
*:          30877:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4C=C)C)C(=C3C=C)C                                                                                                              :     13.7580:     14.8420:     19.0564:     -4.2144:      0.0003:    YES   
*:          30903:CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC                                                                                                                                        :      4.3385:      8.1810:      8.6428:     -0.4618:      0.0000:    YES   
*:          30926:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=NCCCN(C)C)C(=C1O)O)C3=C(O)C4=C(C=C3C)C(=C(O)C(=C4C=NCCCN(C)C)O)C(C)C                                                                                                     :     22.4123:     37.0310:     28.6240:      8.4070:      0.0002:    YES   
*:          30927:CC(=O)OC[CH]1O[CH](O[CH]2[CH](COC(C)=O)O[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O                              :     29.8974:     39.4380:     36.8990:      2.5390:      0.0003:    YES   
*:          30941:C[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5                                                                                        :     15.0205:     17.1510:     20.4522:     -3.3012:      0.0003:    YES   
*:          30953:O=C(NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=C5C(=O)C6=CC=CC(=C6C(=O)C5=CC=C4)NC(=O)C7=CC=CC=C7)C8=CC=CC=C8                                                                                            :     19.5405:     28.5260:     25.4491:      3.0769:      0.0008:    YES   
*:          30968:CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[CH]4O[CH]5CC(=O)[CH](C)O[CH]5O[CH]4[CH](C)O3)[CH](C)O2)N(C)C)C6=C(O)C7=C(C=C6[CH]1C(=O)OC)C(=O)C8=C(O)C=CC(=C8C7=O)O                                           :     31.8939:     37.6480:     39.1062:     -1.4582:      1.0012:          No
*:          31009:C[CH]1CC[CH]2[CH](C)[CH]3[CH](C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[CH]7O[CH](CO)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH]7O[CH]9O[CH](C)[CH](O)[CH](O)[CH]9O)N2C1                 :     21.8910:     30.9140:     28.0477:      2.8663:      6.0017:          No

The number of outliers is 7
