This file contains prediction for the invisible validation set

Data taken from file #ValidationSet3.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           =    1809
r2          =    0.8045
r02         =    0.7654
rr02        =    0.8045
(r2-r02)/r2 =    0.0487 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9712 should be 0.85 <  k < 1.15
kk          =    0.9916 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6453 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1809
r2          =    0.8045
r02         =    0.8045
rr02        =    0.7654
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0487 should be < 0.1
k           =    0.9916 should be 0.85 <  k < 1.15
kk          =    0.9712 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8034 should be > 0.5

Average Rm2 = 0.7244 should be larger 0.5
Delta Rm2 = 0.1581 should be lower 0.2

IIC(validation)             =   0.8857
CII(validation)             =   0.8817
RMSE(validation)            =   2.2521
MAE(validation)             =   1.6673
CCC(validation)             =   0.8922
Y-randomization(validation) =   0.0006

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


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              6:N1C=NN=N1                                                                                                                                                                                                           :      2.8990:      6.2140:      7.0514:     -0.8374:      0.0000:    YES   
*:             34:NNC(N)=S                                                                                                                                                                                                            :      4.7337:      9.1800:      9.0798:      0.1002:      0.0000:    YES   
*:             56:N=C1NNC(=S)S1                                                                                                                                                                                                       :      3.2092:      8.6560:      7.3944:      1.2616:      0.0001:    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   
*:             85:OC(=O)CS(O)(=O)=O                                                                                                                                                                                                   :      6.8023:     13.0290:     11.3667:      1.6623:      0.0000:    YES   
*:             87:CC=NO                                                                                                                                                                                                               :      1.8553:      5.2310:      5.8976:     -0.6666:      0.0001:    YES   
*:             99:NOCC(O)=O                                                                                                                                                                                                           :      5.1049:      9.9320:      9.4901:      0.4419:      0.0001:    YES   
*:            116:NCC(=O)NO                                                                                                                                                                                                           :      6.0870:     13.3370:     10.5758:      2.7612:      0.0001:    YES   
*:            160:CNOC                                                                                                                                                                                                                :      3.1354:      5.3130:      7.3128:     -1.9998:      0.0001:    YES   
*:            164:NCCS                                                                                                                                                                                                                :      2.2843:      6.4470:      6.3719:      0.0751:      0.0000:    YES   
*:            189:O=C1OC=CO1                                                                                                                                                                                                          :      1.8666:      1.9630:      5.9101:     -3.9471:      0.0000:    YES   
*:            261:NN1CC(=O)NC1=O                                                                                                                                                                                                      :      7.2640:     11.1830:     11.8771:     -0.6941:      0.0000:    YES   
*:            272:NCCC#N                                                                                                                                                                                                              :      3.4072:      8.3800:      7.6133:      0.7667:      0.0001:    YES   
*:            275:N=C1NCCO1                                                                                                                                                                                                           :      2.8175:      8.5880:      6.9613:      1.6267:      0.0000:    YES   
*:            289:CCC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                       :      2.3882:      7.3730:      6.4868:      0.8862:      0.0001:    YES   
*:            355:N[CH](CS)C(O)=O                                                                                                                                                                                                     :      4.5115:     10.2760:      8.8341:      1.4419:      0.0000:    YES   
*:            362:CC(=O)NCS(O)(=O)=O                                                                                                                                                                                                  :      8.4407:     11.7080:     13.1779:     -1.4699:      0.0000:    YES   
*:            379:ON(O)NC1=NCCN1N=O                                                                                                                                                                                                   :     12.6152:     18.9870:     17.7930:      1.1940:      0.0001:    YES   
*:            383:CCC(=O)NN                                                                                                                                                                                                           :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            396:ON(O)NC1=NCCN1                                                                                                                                                                                                      :     11.5274:     18.0790:     16.5904:      1.4886:      0.0001:    YES   
*:            421:C[CH](CO)S(O)(=O)=O                                                                                                                                                                                                 :      5.4785:     12.0910:      9.9032:      2.1878:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                                                                                          :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            450:NNC(=O)CCCO                                                                                                                                                                                                         :      5.1673:     14.5210:      9.5591:      4.9619:      0.0000:    YES   
*:            457:C[CH](CO)OC(=O)NN                                                                                                                                                                                                   :      6.9727:     13.9710:     11.5551:      2.4159:      0.0000:    YES   
*:            482:CCOCCO                                                                                                                                                                                                              :      0.8741:      7.2550:      4.8128:      2.4422:      0.0000:    YES   
*:            495:CCCOS(C)(=O)=O                                                                                                                                                                                                      :      2.0990:      5.1490:      6.1671:     -1.0181:      0.0000:    YES   
*:            513:CSSC(SSC)SSC                                                                                                                                                                                                        :      1.9811:      6.4830:      6.0367:      0.4463:      0.0001:    YES   
*:            526:C[CH](N)[CH](C)O                                                                                                                                                                                                    :      3.2201:      9.1880:      7.4064:      1.7816:      0.0000:    YES   
*:            529:CC(N)(CO)CO                                                                                                                                                                                                         :      4.0868:     10.6250:      8.3646:      2.2604:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                              :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            553:CN(C)N=NN(C)C                                                                                                                                                                                                       :      5.6004:      7.7080:     10.0379:     -2.3299:      0.0000:    YES   
*:            554:NN1CCN(N)CC1                                                                                                                                                                                                        :      6.8744:     13.4160:     11.4464:      1.9696:      0.0000:    YES   
*:            581:O=NC1C(=O)NC(=O)NC1=O                                                                                                                                                                                               :      9.8542:     14.1510:     14.7406:     -0.5896:      0.0000:    YES   
*:            584:OC1=C2N=NNC2=NC=N1                                                                                                                                                                                                  :      7.2202:     14.0820:     11.8286:      2.2534:      0.0001:    YES   
*:            587:N=C1N=CN=C2NSN=C12                                                                                                                                                                                                  :      1.5333:      8.1940:      5.5416:      2.6524:      0.0001:    YES   
*:            652:CN1C(=O)CSC1=S                                                                                                                                                                                                      :      3.4196:      7.2420:      7.6270:     -0.3850:      0.0000:    YES   
*:            661:O=C1CSCC(=O)N1                                                                                                                                                                                                      :      3.8718:      9.6900:      8.1270:      1.5630:      0.0000:    YES   
*:            676:NC(=O)N1C=CC=N1                                                                                                                                                                                                     :      5.0839:      9.4260:      9.4670:     -0.0410:      0.0000:    YES   
*:            687:NC(=O)NC(=O)CC#N                                                                                                                                                                                                    :      8.3361:     13.3490:     13.0623:      0.2867:      0.0001:    YES   
*:            718:C[CH](C#N)C(N)=O                                                                                                                                                                                                    :      4.4940:     11.2100:      8.8147:      2.3953:      0.0001:    YES   
*:            733:CC(C)(O[N+]([O-])=O)C#N                                                                                                                                                                                             :      5.5951:      6.8390:     10.0320:     -3.1930:      0.0001:    YES   
*:            740:S=C1NCCNC(=S)SSSS1                                                                                                                                                                                                  :      3.0333:      5.2340:      7.1999:     -1.9659:      0.0001:    YES   
*:            743:NC1=CN=C(N)N=C1                                                                                                                                                                                                     :      6.6184:      8.8890:     11.1634:     -2.2744:      0.0000:    YES   
*:            747:NC(=O)C1=C(N)NC=N1                                                                                                                                                                                                  :      8.4039:     15.2640:     13.1373:      2.1267:      0.0000:    YES   
*:            811:OC(=O)C[CH](S)C(O)=O                                                                                                                                                                                                :      4.3575:     12.7170:      8.6638:      4.0532:      0.0000:    YES   
*:            849:CC(=O)NCC(O)=O                                                                                                                                                                                                      :      6.3337:     11.4390:     10.8486:      0.5904:      0.0000:    YES   
*:            876:CNCCC#N                                                                                                                                                                                                             :      4.2935:      8.0380:      8.5931:     -0.5551:      0.0001:    YES   
*:            884:CC(=O)CSC(N)=N                                                                                                                                                                                                      :      4.4670:     11.7880:      8.7850:      3.0030:      0.0000:    YES   
*:            903:CCC(C)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                    :      2.3565:      7.2490:      6.4516:      0.7974:      0.0001:    YES   
*:            927:NC(=S)NN=CC=NNC(N)=S                                                                                                                                                                                                :      7.4965:     11.4920:     12.1341:     -0.6421:      0.0001:    YES   
*:            928:CC(C)C=O                                                                                                                                                                                                            :     -0.1050:      3.9210:      3.7305:      0.1905:      0.0000:    YES   
*:            946:C[CH](O)C(C)=O                                                                                                                                                                                                      :      2.3258:      4.9870:      6.4178:     -1.4308:      0.0000:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                                                          :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:           1012:NCCCC(O)=O                                                                                                                                                                                                          :      4.4032:     10.0030:      8.7143:      1.2887:      0.0000:    YES   
*:           1014:CS(=O)(=O)N1CCC1                                                                                                                                                                                                    :      4.3559:      5.2250:      8.6620:     -3.4370:      0.0000:    YES   
*:           1039:OCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                             :      4.4591:     11.3170:      8.7761:      2.5409:      0.0000:    YES   
*:           1071:CC(CC(C)=NO)=NO                                                                                                                                                                                                     :      4.3194:      9.0830:      8.6217:      0.4613:      0.0001:    YES   
*:           1079:CCOC(=O)CNC(N)=O                                                                                                                                                                                                    :      6.7850:     10.2970:     11.3476:     -1.0506:      0.0000:    YES   
*:           1097:CNS(=O)(=O)C1=C(N)N=CN1C                                                                                                                                                                                            :      8.7790:     11.3120:     13.5520:     -2.2400:      0.0001:    YES   
*:           1116:CC(C)(C)OC(S)=S                                                                                                                                                                                                     :     -0.0262:      4.3380:      3.8176:      0.5204:      0.0000:    YES   
*:           1165:NCC1CCC1                                                                                                                                                                                                            :      1.2494:      4.9830:      5.2278:     -0.2448:      0.0000:    YES   
*:           1166:C1CCNCC1                                                                                                                                                                                                            :      2.2817:      4.7640:      6.3690:     -1.6050:      0.0000:    YES   
*:           1199:CC[C](C)(O)C(N)=O                                                                                                                                                                                                   :      4.3554:      8.3890:      8.6615:     -0.2725:      0.0000:    YES   
*:           1201:CNC(=O)OC(C)C                                                                                                                                                                                                       :      5.0582:      6.8150:      9.4386:     -2.6236:      0.0000:    YES   
*:           1218:CO[CH](C)[CH](N)C(O)=O                                                                                                                                                                                              :      5.9031:     10.6350:     10.3726:      0.2624:      0.0000:    YES   
*:           1224:CC[CH]([CH](C)O)[N+]([O-])=O                                                                                                                                                                                        :      2.6833:      8.3210:      6.8129:      1.5081:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                         :      2.7630:      8.3210:      6.9011:      1.4199:      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   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                                                                                           :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1334:CCCCCN                                                                                                                                                                                                              :      1.2553:      4.6290:      5.2343:     -0.6053:      0.0000:    YES   
*:           1348:CN(C)CSCCO                                                                                                                                                                                                          :      3.6708:      8.0530:      7.9047:      0.1483:      0.0000:    YES   
*:           1366:CCCCN(N=O)C(=N)NN(O)O                                                                                                                                                                                               :     13.1784:     18.6040:     18.4156:      0.1884:      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   
*:           1406:ON=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                         :      5.3978:      8.8510:      9.8140:     -0.9630:      0.0001:    YES   
*:           1449:SC1=NC(=C2N=CNC2=N1)S                                                                                                                                                                                               :      7.5050:      8.5500:     12.1435:     -3.5935:      0.0001:    YES   
*:           1472:[O-][N+]1=CC=CC=C1S                                                                                                                                                                                                 :      1.0668:      9.5750:      5.0259:      4.5491:      0.0000:    YES   
*:           1483:CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                            :      3.3553:      4.6310:      7.5558:     -2.9248:      0.0000:    YES   
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                                                                                                    :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1490:OCC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                           :      4.1183:      9.0680:      8.3994:      0.6686:      0.0000:    YES   
*:           1529:NC1=NC(=C2N=CNC2=N1)S                                                                                                                                                                                               :      8.7948:      9.0270:     13.5694:     -4.5424:      0.0001:    YES   
*:           1532:SC1=C2NC(=N)NC2=NC=N1                                                                                                                                                                                               :      9.1053:     13.1800:     13.9127:     -0.7327:      0.0001:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                                                                                               :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1549:NC(=O)N1C=CC=C1                                                                                                                                                                                                     :      4.6880:      9.0350:      9.0293:      0.0057:      0.0000:    YES   
*:           1554:CC1=CC(=NO1)C(N)=S                                                                                                                                                                                                  :      3.6339:      8.3420:      7.8638:      0.4782:      0.0001:    YES   
*:           1565:CN1NC(=O)C=CC1=O                                                                                                                                                                                                    :      5.9789:     10.2360:     10.4563:     -0.2203:      0.0000:    YES   
*:           1569:CN1C(=O)NC=CC1=O                                                                                                                                                                                                    :      6.5444:      9.7210:     11.0815:     -1.3605:      0.0000:    YES   
*:           1595:CN1N=CC(=C1N)C#N                                                                                                                                                                                                    :      6.0689:      9.5700:     10.5559:     -0.9859:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                            :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1634:C=COC(=O)C=C                                                                                                                                                                                                        :      1.7873:      3.2110:      5.8224:     -2.6114:      0.0000:    YES   
*:           1651:CC(=C)[CH](O)C#N                                                                                                                                                                                                    :      4.0588:      4.8180:      8.3336:     -3.5156:      0.0001:    YES   
*:           1689:CC1=CC(=NC(=N1)O)N                                                                                                                                                                                                  :      6.5259:     12.9280:     11.0611:      1.8669:      0.0000:    YES   
*:           1707:NC(=O)C1=CC(=NC(=N1)N)N                                                                                                                                                                                             :      9.3118:     15.2740:     14.1410:      1.1330:      0.0000:    YES   
*:           1717:N#CCCN1CC1                                                                                                                                                                                                          :      3.2105:      8.0520:      7.3958:      0.6562:      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   
*:           1726:N#CN1CCOCC1                                                                                                                                                                                                         :      3.8008:      5.9590:      8.0484:     -2.0894:      0.0001:    YES   
*:           1732:CC1(C)NC(=O)NC1=O                                                                                                                                                                                                   :      6.8774:      8.5580:     11.4497:     -2.8917:      0.0000:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                     :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    YES   
*:           1738:C[CH]1CC(=O)NC(=O)N1                                                                                                                                                                                                :      5.9218:      9.8570:     10.3933:     -0.5363:      0.0000:    YES   
*:           1759:CNC1=CC(=NC(=N1)N)S                                                                                                                                                                                                 :      7.6365:      7.9710:     12.2889:     -4.3179:      0.0000:    YES   
*:           1766:CC(C)(O)C#C                                                                                                                                                                                                         :      2.3828:      5.9830:      6.4807:     -0.4977:      0.0001:    YES   
*:           1784:COC(=O)C(C)=C                                                                                                                                                                                                       :      1.5367:      3.8390:      5.5453:     -1.7063:      0.0000:    YES   
*:           1790:CC(=O)OCC=C                                                                                                                                                                                                         :      2.4830:      3.6380:      6.5915:     -2.9535:      0.0000:    YES   
*:           1811:CO12CC1OC(=O)C2                                                                                                                                                                                                     :      2.9917:      8.4750:      7.1539:      1.3211:      0.0000:    YES   
*:           1857:NCC(=O)CCC(O)=O                                                                                                                                                                                                     :      5.5209:     12.0000:      9.9500:      2.0500:      0.0000:    YES   
*:           1858:CC(=O)NCCC(O)=O                                                                                                                                                                                                     :      6.1876:     12.6160:     10.6871:      1.9289:      0.0000:    YES   
*:           1860:C[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                :      5.9910:     11.3150:     10.4697:      0.8453:      0.0000:    YES   
*:           1867:CC(=O)OC[CH](N)C(O)=O                                                                                                                                                                                               :      7.1908:     11.4500:     11.7961:     -0.3461:      0.0000:    YES   
*:           1873:CCSCCC#N                                                                                                                                                                                                            :      2.2786:      6.2400:      6.3656:     -0.1256:      0.0001:    YES   
*:           1885:CCOC(=O)C=NNC(N)=O                                                                                                                                                                                                  :      7.0714:     10.2100:     11.6642:     -1.4542:      0.0000:    YES   
*:           1928:CCOC(=O)N=NC(=O)OCC                                                                                                                                                                                                 :      6.1874:      4.7520:     10.6868:     -5.9348:      0.0000:    YES   
*:           1934:CN(C)C1=NC(=CC(=N1)O)N                                                                                                                                                                                              :      8.8688:     11.2180:     13.6513:     -2.4333:      0.0000:    YES   
*:           1936:CN1C(=C(N)C(=O)N(C)C1=O)N                                                                                                                                                                                           :     10.4438:     12.9140:     15.3925:     -2.4785:      0.0000:    YES   
*:           1938:CN(C)S(=O)(=O)NC1=NC=CC=N1                                                                                                                                                                                          :      9.4982:      6.7880:     14.3471:     -7.5591:      0.0001:    YES   
*:           1958:CC(C)C=CC=O                                                                                                                                                                                                         :     -0.1178:      4.0050:      3.7163:      0.2887:      0.0000:    YES   
*:           1967:CCC(C)=CC(O)=O                                                                                                                                                                                                      :      2.5383:      6.0260:      6.6527:     -0.6267:      0.0000:    YES   
*:           1976:OC[CH]1CCC=CO1                                                                                                                                                                                                      :      0.8737:      6.5930:      4.8124:      1.7806:      0.0000:    YES   
*:           1977:CCC(=O)C(=O)CC                                                                                                                                                                                                      :      1.7561:      6.4580:      5.7879:      0.6701:      0.0000:    YES   
*:           2022:C[CH](CCC(O)=O)C(O)=O                                                                                                                                                                                               :      5.8379:     11.0210:     10.3004:      0.7206:      0.0000:    YES   
*:           2028:C1COC2OCCOC2O1                                                                                                                                                                                                      :      3.2520:      8.7470:      7.4417:      1.3053:      0.0000:    YES   
*:           2043:OC[CH]1C[C](O)(CO)C(=O)O1                                                                                                                                                                                           :      6.7359:      7.4240:     11.2932:     -3.8692:      0.0000:    YES   
*:           2118:CN(C)COC(=S)SCC(O)=O                                                                                                                                                                                                :      4.7411:     12.3630:      9.0879:      3.2751:      0.0000:    YES   
*:           2155:CC(C)C1=NC(=NC(=N1)N)N                                                                                                                                                                                              :      7.1439:      8.9830:     11.7443:     -2.7613:      0.0000:    YES   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                                                                 :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2167:CCN(CC)CC#N                                                                                                                                                                                                         :      3.5774:      7.5730:      7.8014:     -0.2284:      0.0001:    YES   
*:           2196:[O-][N+](=O)CCCCCC[N+]([O-])=O                                                                                                                                                                                      :      1.8657:      7.0030:      5.9091:      1.0939:      0.0000:    YES   
*:           2200:COC(=O)NCCNC(=O)OC                                                                                                                                                                                                  :      9.3722:      9.6660:     14.2077:     -4.5417:      0.0000:    YES   
*:           2213:C[CH]1CNCCN1C(S)=S                                                                                                                                                                                                  :      3.3625:      7.1660:      7.5638:     -0.3978:      0.0001:    YES   
*:           2220:CN(C)C(=S)SSSSC(=S)N(C)C                                                                                                                                                                                            :      2.6049:      4.1950:      6.7264:     -2.5314:      0.0001:    YES   
*:           2388:CCC[C](C)(N)C(O)=O                                                                                                                                                                                                  :      4.2093:      8.4570:      8.5001:     -0.0431:      0.0000:    YES   
*:           2393:CCOC(=O)C(C)(C)N                                                                                                                                                                                                    :      2.6536:      6.0750:      6.7802:     -0.7052:      0.0000:    YES   
*:           2404:CC(C)C[CH](N)C(O)=O                                                                                                                                                                                                 :      4.1572:      8.4570:      8.4424:      0.0146:      0.0000:    YES   
*:           2436:OC[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                                                                  :     11.9271:     14.9240:     17.0324:     -2.1084:      0.0001:    YES   
*:           2483:CCN(CC)CC(N)=O                                                                                                                                                                                                      :      4.3609:      9.7100:      8.6677:      1.0423:      0.0000:    YES   
*:           2484:CC[CH](C)[CH](NN)C(O)=O                                                                                                                                                                                             :      5.9309:     10.8360:     10.4033:      0.4327:      0.0000:    YES   
*:           2493:N[CH](C=NO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                  :     11.7042:     17.4740:     16.7859:      0.6881:      0.0001:    YES   
*:           2503:N[CH](CCCNC(N)=N)C(O)=O                                                                                                                                                                                             :      9.7671:     17.7380:     14.6443:      3.0937:      0.0000:    YES   
*:           2508:CN(N=O)S(=O)(=O)CCCCS(=O)(=O)N(C)N=O                                                                                                                                                                                :     13.0695:     10.9790:     18.2952:     -7.3162:      0.0001:    YES   
*:           2587:C[CH](CCO)N(C)C                                                                                                                                                                                                     :      2.7207:      8.5060:      6.8544:      1.6516:      0.0000:    YES   
*:           2605:N[CH](CO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                    :     10.4247:     14.6900:     15.3714:     -0.6814:      0.0001:    YES   
*:           2631:ON(O)NC(=N)NCCN1CCN=C1NN(O)O                                                                                                                                                                                        :     22.4751:     34.5470:     28.6935:      5.8535:      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   
*:           2652:[O-][N+](=O)C1=CC2=C(NN=N2)C=C1                                                                                                                                                                                     :      5.9875:      9.2370:     10.4659:     -1.2289:      0.0001:    YES   
*:           2697:COC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                      :      5.0633:      6.8630:      9.4441:     -2.5811:      0.0000:    YES   
*:           2765:CC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                             :      7.8665:     16.2400:     12.5432:      3.6968:      0.0000:    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   
*:           2781:NC1=CC=C(C=C1[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                                :      8.7200:     13.1150:     13.4867:     -0.3717:      0.0001:    YES   
*:           2817:CN1C=NC2=C(O)N=NC(=C12)O                                                                                                                                                                                            :     10.9324:     16.3460:     15.9326:      0.4134:      0.0001:    YES   
*:           2839:CN1N=CC2=C(S)N=CN=C12                                                                                                                                                                                               :      5.2965:      7.8040:      9.7019:     -1.8979:      0.0001:    YES   
*:           2842:CSC1=C2C=NNC2=NC=N1                                                                                                                                                                                                 :      6.9555:      9.6560:     11.5361:     -1.8801:      0.0001:    YES   
*:           2845:CN1C=NC2=NC=NC(=C12)S                                                                                                                                                                                               :      7.1492:      7.7960:     11.7502:     -3.9542:      0.0001:    YES   
*:           2848:CC1=NC2=C(N)N=CN=C2S1                                                                                                                                                                                               :      6.9760:     13.1020:     11.5587:      1.5433:      0.0001:    YES   
*:           2855:CSC1=C2N=CNC2=C(S)N=N1                                                                                                                                                                                              :      6.7829:      9.0780:     11.3452:     -2.2672:      0.0001:    YES   
*:           2865:CC1=C(O)C(=O)C=C1                                                                                                                                                                                                   :      3.7923:      4.8730:      8.0390:     -3.1660:      0.0000:    YES   
*:           2882:OCC1=CC=C(O1)C(O)=O                                                                                                                                                                                                 :      5.9852:     11.3600:     10.4634:      0.8966:      0.0000:    YES   
*:           2931:OC(=O)CN1C=CC=C1                                                                                                                                                                                                    :      3.7899:      8.8420:      8.0364:      0.8056:      0.0000:    YES   
*:           2954:NC1=C(S)C=CC=C1                                                                                                                                                                                                     :      2.1530:      6.7330:      6.2267:      0.5063:      0.0000:    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   
*:           3010:CN1C=NC2=NC=NC(=C12)N                                                                                                                                                                                               :      8.5932:     11.8240:     13.3465:     -1.5225:      0.0001:    YES   
*:           3030:CS(=O)(=O)C1=NC(=C2N=CNC2=N1)N                                                                                                                                                                                      :     11.4367:     15.1990:     16.4902:     -1.2912:      0.0001:    YES   
*:           3033:CSC1=NC(=C2N=CNC2=N1)N                                                                                                                                                                                              :      9.2562:     13.0990:     14.0795:     -0.9805:      0.0001:    YES   
*:           3047:CC1=CC=C(N)N=C1                                                                                                                                                                                                     :      3.2647:      8.5610:      7.4558:      1.1052:      0.0000:    YES   
*:           3058:CC1=CC(=NC(=N1)O)C                                                                                                                                                                                                  :      4.8647:      9.4320:      9.2246:      0.2074:      0.0000:    YES   
*:           3060:C[C]1(CCC(=O)N1)C#N                                                                                                                                                                                                 :      4.2610:     11.1010:      8.5572:      2.5438:      0.0001:    YES   
*:           3073:COC1=NC(=O)N(C)C=C1                                                                                                                                                                                                 :      5.2051:      7.9210:      9.6009:     -1.6799:      0.0000:    YES   
*:           3075:CN1C=C(C)C(=O)NC1=O                                                                                                                                                                                                 :      6.3399:      9.5260:     10.8554:     -1.3294:      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   
*:           3131:NNC(=O)C1=CC=C(O1)C(=O)NN                                                                                                                                                                                           :     11.6220:     16.6000:     16.6950:     -0.0950:      0.0000:    YES   
*:           3149:CCOC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                             :      8.8095:     10.1460:     13.5857:     -3.4397:      0.0001:    YES   
*:           3151:CCSC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                             :      9.2633:      9.8240:     14.0874:     -4.2634:      0.0001:    YES   
*:           3193:CCOC(=O)C(=O)CC(O)=O                                                                                                                                                                                                :      5.3483:     11.1620:      9.7592:      1.4028:      0.0000:    YES   
*:           3195:O[CH](C=O)[CH]1OC(=O)[CH](O)[CH]1O                                                                                                                                                                                  :      7.7850:      6.9510:     12.4530:     -5.5020:      0.0000:    YES   
*:           3233:CCC[CH]1OC(=O)NC1=O                                                                                                                                                                                                 :      4.7458:      5.9510:      9.0932:     -3.1422:      0.0000:    YES   
*:           3267:ON=C1CC(CC(C1)=NO)=NO                                                                                                                                                                                               :      6.7203:     13.5360:     11.2760:      2.2600:      0.0002:    YES   
*:           3268:OCCNC1=C(O)N=C(O)N=C1                                                                                                                                                                                               :     10.5965:     20.9240:     15.5613:      5.3627:      0.0000:    YES   
*:           3271:CC1=NN=C(NCC=C)S1                                                                                                                                                                                                   :      4.3495:      8.7570:      8.6550:      0.1020:      0.0000:    YES   
*:           3272:CC1=NC(=C(CS)C=N1)N                                                                                                                                                                                                 :      4.2769:     10.3510:      8.5747:      1.7763:      0.0000:    YES   
*:           3290:CCN1N=NC2=C1N=C(N)N=C2N                                                                                                                                                                                             :      9.2549:     12.0010:     14.0781:     -2.0771:      0.0001:    YES   
*:           3297:CC1=C(NN)C=CC=C1                                                                                                                                                                                                    :      4.0425:      8.0570:      8.3156:     -0.2586:      0.0000:    YES   
*:           3336:CC[CH]1CC(=O)NC(=O)NC1=O                                                                                                                                                                                            :      7.6641:     12.5650:     12.3194:      0.2456:      0.0000:    YES   
*:           3375:CC(=NNC(N)=S)C1=CC=CN1                                                                                                                                                                                              :      6.1993:     10.1180:     10.7000:     -0.5820:      0.0001:    YES   
*:           3387:ON(O)NC(=N)NN=CC1=CC=CC=N1                                                                                                                                                                                          :     12.5460:     21.9550:     17.7165:      4.2385:      0.0001:    YES   
*:           3404:CC=CC(=O)OCC=C                                                                                                                                                                                                      :      2.4702:      3.7210:      6.5774:     -2.8564:      0.0000:    YES   
*:           3495:OC[CH]1O[CH]2NC(=S)O[CH]2[CH](O)[CH]1O                                                                                                                                                                              :      7.6329:     14.7880:     12.2850:      2.5030:      0.0001:    YES   
*:           3537:CN(C)COC(=S)SCCC#N                                                                                                                                                                                                  :      3.4530:     10.4930:      7.6640:      2.8290:      0.0001:    YES   
*:           3545:NC(=O)NC1(CCCC1)C(O)=O                                                                                                                                                                                              :      8.3274:     12.7880:     13.0528:     -0.2648:      0.0000:    YES   
*:           3549:COC(OC)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                           :      8.5291:     11.7210:     13.2757:     -1.5547:      0.0000:    YES   
*:           3564:CCCNC1=CC(=NC(=N1)N)S                                                                                                                                                                                               :      7.3444:      7.7240:     11.9660:     -4.2420:      0.0000:    YES   
*:           3585:CCCCOC(=O)C=C                                                                                                                                                                                                       :      1.2159:      3.6660:      5.1908:     -1.5248:      0.0000:    YES   
*:           3586:OC(=O)C1CCCCC1                                                                                                                                                                                                      :      1.1035:      6.0020:      5.0664:      0.9356:      0.0000:    YES   
*:           3609:OC(=O)C1(O)CCCCC1                                                                                                                                                                                                   :      3.6906:      6.8100:      7.9266:     -1.1166:      0.0000:    YES   
*:           3620:CCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                 :      5.8300:     10.8960:     10.2918:      0.6042:      0.0000:    YES   
*:           3623:CCOC(=O)[CH](C)OC(C)=O                                                                                                                                                                                              :      2.9395:      5.2830:      7.0963:     -1.8133:      0.0000:    YES   
*:           3643:OC[C]12OC[CH](O1)[CH](O)[CH](O)[CH]2O                                                                                                                                                                               :      9.2005:     14.1630:     14.0179:      0.1451:      0.0001:    YES   
*:           3673:NC[CH]1O[CH]2CCC[CH]1O2                                                                                                                                                                                             :      3.4066:      9.4020:      7.6126:      1.7894:      0.0000:    YES   
*:           3685:COC(=O)N1CCCCC1                                                                                                                                                                                                     :      2.5471:      6.7060:      6.6624:      0.0436:      0.0000:    YES   
*:           3694:CCOC(=O)N1CCOCC1                                                                                                                                                                                                    :      3.1374:      8.7590:      7.3150:      1.4440:      0.0000:    YES   
*:           3700:CC(C[CH]1CCS(=O)(=O)C1)=NO                                                                                                                                                                                          :      4.7447:      9.1660:      9.0920:      0.0740:      0.0001:    YES   
*:           3728:NC(=S)NN=C1CCCCC1                                                                                                                                                                                                   :      2.6980:      6.1150:      6.8292:     -0.7142:      0.0000:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                           :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3749:CCN(CN(CC)C=O)C=O                                                                                                                                                                                                   :      5.7284:      7.1850:     10.1794:     -2.9944:      0.0000:    YES   
*:           3770:CCCCN1CCNC1=S                                                                                                                                                                                                       :      3.5866:      5.7640:      7.8116:     -2.0476:      0.0000:    YES   
*:           3793:CC[C](C)(O)C1CC1                                                                                                                                                                                                    :      1.4140:      5.1870:      5.4098:     -0.2228:      0.0000:    YES   
*:           3806:CCCCCC(=O)OC                                                                                                                                                                                                        :      1.9117:      3.2640:      5.9599:     -2.6959:      0.0000:    YES   
*:           3813:CCC(CC)OC(C)=O                                                                                                                                                                                                      :      1.0509:      3.2640:      5.0083:     -1.7443:      0.0000:    YES   
*:           3815:C[C]1(O)CCC[C]1(C)O                                                                                                                                                                                                 :      3.3362:      6.6230:      7.5348:     -0.9118:      0.0000:    YES   
*:           3829:CCCCOC(=O)[CH](C)O                                                                                                                                                                                                  :      2.6508:      4.0710:      6.7770:     -2.7060:      0.0000:    YES   
*:           3831:CCCCCOCC(O)=O                                                                                                                                                                                                       :      2.6747:      6.8510:      6.8035:      0.0475:      0.0000:    YES   
*:           3835:CCCCOCCOC=O                                                                                                                                                                                                         :      0.6961:      5.0590:      4.6160:      0.4430:      0.0000:    YES   
*:           3845:C[CH](O)C(=O)OCCOCCO                                                                                                                                                                                                :      5.6087:      7.5620:     10.0471:     -2.4851:      0.0000:    YES   
*:           3877:CCCCCCC(N)=O                                                                                                                                                                                                        :      1.7259:      7.3360:      5.7546:      1.5814:      0.0000:    YES   
*:           3911:CCN(CC)C[CH](O)C=O                                                                                                                                                                                                  :      4.3480:      7.9100:      8.6534:     -0.7434:      0.0000:    YES   
*:           3912:CC(C)C[C](C)(N)C(O)=O                                                                                                                                                                                               :      4.0049:      8.3330:      8.2740:      0.0590:      0.0000:    YES   
*:           3913:CCCCNC[CH](O)C=O                                                                                                                                                                                                    :      4.7720:      8.1300:      9.1221:     -0.9921:      0.0000:    YES   
*:           3948:CCCCCCSC(N)=S                                                                                                                                                                                                       :      1.2818:      4.0000:      5.2636:     -1.2636:      0.0000:    YES   
*:           3971:CCC(CC)CNC(N)=O                                                                                                                                                                                                     :      4.5804:      8.4810:      8.9103:     -0.4293:      0.0000:    YES   
*:           3973:C[CH]1CN(CCO)CCN1                                                                                                                                                                                                   :      4.9747:     12.5070:      9.3462:      3.1608:      0.0000:    YES   
*:           3987:N[CH](CCCCNC(N)=N)C(O)=O                                                                                                                                                                                            :      9.6210:     17.6140:     14.4829:      3.1311:      0.0000:    YES   
*:           4011:CCCC(C)(CO)CO                                                                                                                                                                                                       :      1.4668:      6.2680:      5.4681:      0.7999:      0.0000:    YES   
*:           4045:CCCN(C)C[CH](C)O                                                                                                                                                                                                    :      3.1130:      8.3820:      7.2880:      1.0940:      0.0000:    YES   
*:           4085:[O-][N+](=O)C1=CC2=C(NC(=S)S2)C=C1                                                                                                                                                                                  :      3.9814:      7.3200:      8.2481:     -0.9281:      0.0001:    YES   
*:           4088:[O-][N+](=O)C1=CC=C(C=C1)N=C=O                                                                                                                                                                                      :      3.9802:      6.0370:      8.2468:     -2.2098:      0.0000:    YES   
*:           4094:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N=[N+]=[N-]                                                                                                                                                                           :      5.1722:      9.6880:      9.5645:      0.1235:      0.0001:    YES   
*:           4100:OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O                                                                                                                                                                                     :     10.9357:     14.3390:     15.9363:     -1.5973:      0.0000:    YES   
*:           4125:OC(=O)C1=CC(=CN=C1)C(O)=O                                                                                                                                                                                           :      6.9284:     14.5440:     11.5061:      3.0379:      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   
*:           4138:OS(=O)(=O)C1=C(C=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                            :      6.4377:     13.6060:     10.9636:      2.6424:      0.0001:    YES   
*:           4154:[O-][N+](=O)C1=CC2=C(C=C1)C=NN2                                                                                                                                                                                     :      5.1337:      8.8480:      9.5220:     -0.6740:      0.0001:    YES   
*:           4171:CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                 :      9.2517:      8.5670:     14.0746:     -5.5076:      0.0001:    YES   
*:           4174:NC1=CC=C(C=C1)C#N                                                                                                                                                                                                   :      4.3722:      7.7350:      8.6802:     -0.9452:      0.0001:    YES   
*:           4241:NC1=NC(=C2N=CNC2=N1)SCC#N                                                                                                                                                                                           :     10.8158:     12.9320:     15.8038:     -2.8718:      0.0001:    YES   
*:           4249:O=CC=CC1=CC=CO1                                                                                                                                                                                                     :      1.3595:      5.7960:      5.3495:      0.4465:      0.0000:    YES   
*:           4267:OC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                             :      7.1704:     11.8300:     11.7737:      0.0563:      0.0000:    YES   
*:           4273:O[CH]1OCC=C2OC(=O)C=C12                                                                                                                                                                                             :      4.1194:      9.9710:      8.4007:      1.5703:      0.0001:    YES   
*:           4369:CN1N=NC2=C1C=CC=C2                                                                                                                                                                                                  :      4.4204:      5.5040:      8.7334:     -3.2294:      0.0000:    YES   
*:           4375:NC1=C2NN=CC2=CC=C1                                                                                                                                                                                                  :      5.2879:      9.8960:      9.6925:      0.2035:      0.0000:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                           :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4436:CC1=C(C=NC=C1)C(N)=O                                                                                                                                                                                                :      4.4560:     11.4950:      8.7728:      2.7222:      0.0000:    YES   
*:           4449:NNC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                               :      7.5453:     15.0170:     12.1881:      2.8289:      0.0000:    YES   
*:           4453:CC1=CC(=C(N)C=C1)[N+]([O-])=O                                                                                                                                                                                       :      3.8311:      6.7420:      8.0819:     -1.3399:      0.0000:    YES   
*:           4461:CC1=C(C=CC=C1N)[N+]([O-])=O                                                                                                                                                                                         :      3.1317:      8.0810:      7.3087:      0.7723:      0.0000:    YES   
*:           4481:CCSC1=NC(=CC(=N1)O)C(O)=O                                                                                                                                                                                           :      8.7646:     14.0360:     13.5361:      0.4999:      0.0000:    YES   
*:           4482:COC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                           :      8.0283:     11.6540:     12.7221:     -1.0681:      0.0000:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                              :      6.1782:      8.6400:     10.6767:     -2.0367:      0.0001:    YES   
*:           4517:CN1C=NC2=C(N(C)C=N2)C1=O                                                                                                                                                                                            :      7.3108:     10.9240:     11.9288:     -1.0048:      0.0001:    YES   
*:           4524:COC1=C2N=C(NC2=NC=N1)SC                                                                                                                                                                                             :      7.2130:     11.5060:     11.8207:     -0.3147:      0.0001:    YES   
*:           4541:NCC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                  :      9.0414:     13.7100:     13.8421:     -0.1321:      0.0001:    YES   
*:           4560:CSC1=NC(=C2N=C(C)NC2=N1)S                                                                                                                                                                                           :      7.2422:      9.0280:     11.8530:     -2.8250:      0.0001:    YES   
*:           4608:OS(=O)(=O)SCC1=CC=CC=C1                                                                                                                                                                                             :      4.2577:      8.8040:      8.5536:      0.2504:      0.0000:    YES   
*:           4618:OC(=O)[CH]1CCC1(C(O)=O)C(O)=O                                                                                                                                                                                       :      8.3283:     16.5060:     13.0537:      3.4523:      0.0000:    YES   
*:           4640:NC1=C(CO)C=CC=C1                                                                                                                                                                                                    :      3.5674:     10.1150:      7.7904:      2.3246:      0.0000:    YES   
*:           4642:O=C1CCCC[CH]1C#N                                                                                                                                                                                                    :      1.6362:      7.6740:      5.6553:      2.0187:      0.0001:    YES   
*:           4678:CC1=CC(=C(N)C=C1)S(O)(=O)=O                                                                                                                                                                                         :      7.2854:     12.0080:     11.9008:      0.1072:      0.0000:    YES   
*:           4729:NC1=NC(=C2CCCC2=N1)S                                                                                                                                                                                                :      5.0569:      5.0070:      9.4370:     -4.4300:      0.0001:    YES   
*:           4739:CN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                              :      8.2543:     11.5090:     12.9719:     -1.4629:      0.0001:    YES   
*:           4890:NNC(=O)C1=CC=C(C=C1)C(=O)NN                                                                                                                                                                                         :      9.8873:     16.5990:     14.7773:      1.8217:      0.0000:    YES   
*:           4945:C[CH](O)C1=CC=CC=C1                                                                                                                                                                                                 :      2.3775:      6.5390:      6.4750:      0.0640:      0.0000:    YES   
*:           4960:CCCC(=O)C1=CC=CO1                                                                                                                                                                                                   :      1.7652:      4.7620:      5.7980:     -1.0360:      0.0000:    YES   
*:           4965:CC1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                                                                            :      2.3885:      5.8600:      6.4871:     -0.6271:      0.0000:    YES   
*:           4966:COC1=CC(=CC=C1O)CO                                                                                                                                                                                                  :      3.5428:     11.8730:      7.7632:      4.1098:      0.0000:    YES   
*:           4967:O=C1OC(=O)[CH]2CCCC[CH]12                                                                                                                                                                                           :      1.8194:      4.6680:      5.8580:     -1.1900:      0.0001:    YES   
*:           5017:CCOC1=CC=C(N)C=C1                                                                                                                                                                                                   :      2.7476:      6.8240:      6.8841:     -0.0601:      0.0000:    YES   
*:           5028:CC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                               :      7.8170:     12.9960:     12.4884:      0.5076:      0.0000:    YES   
*:           5041:CC1=C(O)C(=C(CS)C=N1)CS                                                                                                                                                                                             :      4.3615:     11.9070:      8.6683:      3.2387:      0.0000:    YES   
*:           5045:NOCCOC1=CC=CC=C1                                                                                                                                                                                                    :      2.9145:      7.8960:      7.0686:      0.8274:      0.0001:    YES   
*:           5053:CCC1=C(C)C=C(O)N=C1O                                                                                                                                                                                                :      4.5973:     12.9100:      8.9290:      3.9810:      0.0000:    YES   
*:           5080:CN(CC(O)=O)CC1=CC=CO1                                                                                                                                                                                               :      6.7945:      9.3600:     11.3580:     -1.9980:      0.0000:    YES   
*:           5094:CCOC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                       :      7.7297:     13.1560:     12.3919:      0.7641:      0.0000:    YES   
*:           5095:CCOC(=O)C(=NOC(C)=O)C(C)=O                                                                                                                                                                                          :      4.4143:      7.9140:      8.7267:     -0.8127:      0.0001:    YES   
*:           5096:COC(=O)CCC(=O)C(=NO)C(=O)OC                                                                                                                                                                                         :      7.7570:     12.3500:     12.4221:     -0.0721:      0.0001:    YES   
*:           5119:CCOC(=O)C1=C(N)N=C(SC)N=C1                                                                                                                                                                                          :      6.1082:     11.0000:     10.5993:      0.4007:      0.0000:    YES   
*:           5137:CN(C)C1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                           :      7.9308:     10.1710:     12.6142:     -2.4432:      0.0001:    YES   
*:           5142:CCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                             :      8.3548:     11.3610:     13.0830:     -1.7220:      0.0001:    YES   
*:           5148:CCCOC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                            :      8.5103:      9.6250:     13.2549:     -3.6299:      0.0001:    YES   
*:           5155:ON(O)NC(=N)NN=CC1=CC=CC=C1                                                                                                                                                                                          :     12.1501:     19.0730:     17.2788:      1.7942:      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   
*:           5184:CC1=C(C)N=C(C)C(=N1)C                                                                                                                                                                                               :      1.5212:      5.3640:      5.5282:     -0.1642:      0.0000:    YES   
*:           5188:CC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                            :      9.7355:     16.0860:     14.6095:      1.4765:      0.0000:    YES   
*:           5200:O=C1N[CH](C2CCCC2)C(=O)N1                                                                                                                                                                                           :      4.5581:      8.5450:      8.8856:     -0.3406:      0.0000:    YES   
*:           5256:CNC1=C2N=CNC2=NC(=N1)N(C)C                                                                                                                                                                                          :     11.4412:     11.0610:     16.4951:     -5.4341:      0.0001:    YES   
*:           5262:CCN(CC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                            :      8.3619:     11.6520:     13.0909:     -1.4389:      0.0001:    YES   
*:           5270:NC1=CC=C(C=C1)C=NNC(=N)NN(O)O                                                                                                                                                                                       :     14.8300:     22.5240:     20.2416:      2.2824:      0.0001:    YES   
*:           5275:OC1(CCCCC1)C#C                                                                                                                                                                                                      :      0.6628:      5.9710:      4.5792:      1.3918:      0.0001:    YES   
*:           5306:CC1(C)C(=O)C(C)(C)C1=O                                                                                                                                                                                              :      1.4003:      7.4630:      5.3946:      2.0684:      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   
*:           5317:C=CC(=O)OC[CH]1CCCO1                                                                                                                                                                                                :      2.6476:      6.8510:      6.7735:      0.0775:      0.0000:    YES   
*:           5363:CCOC(=O)N1CCC=CC1                                                                                                                                                                                                   :      2.6803:      6.6380:      6.8097:     -0.1717:      0.0000:    YES   
*:           5408:CCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                              :      6.9964:      8.9960:     11.5812:     -2.5852:      0.0000:    YES   
*:           5410:CCCC[CH](C#N)C(=O)NC(N)=O                                                                                                                                                                                           :      7.7210:     12.8570:     12.3823:      0.4747:      0.0001:    YES   
*:           5427:CC(=C)CCC(C)=C                                                                                                                                                                                                      :     -0.4476:      0.3830:      3.3517:     -2.9687:      0.0000:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                                                                                                    :      1.0114:      3.5420:      4.9647:     -1.4227:      0.0000:    YES   
*:           5539:CCC(=O)CC(=O)C(C)C                                                                                                                                                                                                  :      1.4056:      7.1080:      5.4004:      1.7076:      0.0000:    YES   
*:           5559:CC(C)OC(=O)CCC(C)=O                                                                                                                                                                                                 :      2.1686:      6.5590:      6.2440:      0.3150:      0.0000:    YES   
*:           5569:CCOC(=O)CC1(C)OCCO1                                                                                                                                                                                                 :      3.1437:      6.9070:      7.3220:     -0.4150:      0.0000:    YES   
*:           5572:CC(C)C(OC(C)=O)OC(C)=O                                                                                                                                                                                              :      3.6755:      6.0100:      7.9099:     -1.8999:      0.0000:    YES   
*:           5576:CCOC(=O)CCCCC(O)=O                                                                                                                                                                                                  :      3.7924:      8.3930:      8.0392:      0.3538:      0.0000:    YES   
*:           5615:CCCC[CH](CC)C#N                                                                                                                                                                                                     :      0.5997:      3.7770:      4.5095:     -0.7325:      0.0001:    YES   
*:           5618:NC(=O)CC1CCCCC1                                                                                                                                                                                                     :      2.0750:      7.5690:      6.1405:      1.4285:      0.0000:    YES   
*:           5637:N[CH](C1CCCCC1)C(O)=O                                                                                                                                                                                               :      3.7612:      8.5670:      8.0047:      0.5623:      0.0000:    YES   
*:           5655:C=COCCNCCOC=C                                                                                                                                                                                                       :      3.5887:      6.7500:      7.8139:     -1.0639:      0.0000:    YES   
*:           5668:CC(C)OC(=O)N1CCOCC1                                                                                                                                                                                                 :      3.9079:      8.6380:      8.1669:      0.4711:      0.0000:    YES   
*:           5670:CCOC(=O)CNCC(=O)OCC                                                                                                                                                                                                 :      6.5327:      7.1790:     11.0686:     -3.8896:      0.0000:    YES   
*:           5679:CCOC(=O)CNC(=O)OC[CH](C)O                                                                                                                                                                                           :      8.0741:     12.4520:     12.7727:     -0.3207:      0.0000:    YES   
*:           5701:CC1CCC(C)CC1                                                                                                                                                                                                        :     -1.1278:      0.3470:      2.5997:     -2.2527:      0.0000:    YES   
*:           5704:C=CCNCCNCC=C                                                                                                                                                                                                        :      5.3210:      8.0660:      9.7290:     -1.6630:      0.0000:    YES   
*:           5726:CCC[CH](CC)C(=O)NC(N)=O                                                                                                                                                                                             :      5.1944:      9.3520:      9.5891:     -0.2371:      0.0000:    YES   
*:           5734:CN(C)CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                            :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5745:OCCNC(=O)OCCOC(=O)NCCO                                                                                                                                                                                              :     10.6062:     15.2940:     15.5720:     -0.2780:      0.0000:    YES   
*:           5747:C[N+]([O-])=NCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                   :     10.7978:     22.1030:     15.7839:      6.3191:      0.0001:    YES   
*:           5773:CC[CH]1CCC[CH](O)C1                                                                                                                                                                                                 :      1.1361:      5.0640:      5.1025:     -0.0385:      0.0000:    YES   
*:           5800:CCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                :      1.0645:      4.0360:      5.0233:     -0.9873:      0.0000:    YES   
*:           5806:CCCC[CH](CC)C(O)=O                                                                                                                                                                                                  :      1.7417:      5.5230:      5.7720:     -0.2490:      0.0000:    YES   
*:           5808:CCC(CC)OC(=O)CC                                                                                                                                                                                                     :      1.7072:      3.1410:      5.7338:     -2.5928:      0.0000:    YES   
*:           5809:OCCOC1CCCCC1                                                                                                                                                                                                        :      0.2840:      7.1190:      4.1605:      2.9585:      0.0000:    YES   
*:           5821:CC[CH](C=O)[CH](O)C(C)C                                                                                                                                                                                             :      2.4329:      7.8660:      6.5362:      1.3298:      0.0000:    YES   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                                                        :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5849:CC(C)CC(=O)OC[CH](O)CO                                                                                                                                                                                              :      4.8139:      9.0150:      9.1684:     -0.1534:      0.0000:    YES   
*:           5862:CCCCN=CCCC                                                                                                                                                                                                          :      0.3967:      1.5750:      4.2851:     -2.7101:      0.0000:    YES   
*:           5876:NCCC1CCCCC1                                                                                                                                                                                                         :      0.8113:      4.6140:      4.7434:     -0.1294:      0.0000:    YES   
*:           5923:CC(C)C(=O)OCCN(C)C                                                                                                                                                                                                  :      4.1961:      6.6930:      8.4855:     -1.7925:      0.0000:    YES   
*:           5986:CC(C)(C)CC(C)(C)O                                                                                                                                                                                                   :      0.7862:      4.5090:      4.7157:     -0.2067:      0.0000:    YES   
*:           6009:CCOC(C)(OCC)OCC                                                                                                                                                                                                     :      2.7134:      5.7350:      6.8462:     -1.1112:      0.0000:    YES   
*:           6036:CC(C)(C)CC(C)(C)N                                                                                                                                                                                                   :      0.5633:      4.2590:      4.4692:     -0.2102:      0.0000:    YES   
*:           6046:CCCCCN(C)CCO                                                                                                                                                                                                        :      2.1886:      8.2590:      6.2660:      1.9930:      0.0000:    YES   
*:           6058:CCCCN(N)CCCC                                                                                                                                                                                                        :      3.6074:      6.4200:      7.8346:     -1.4146:      0.0000:    YES   
*:           6062:CC(C)OC[CH](O)CNCCN                                                                                                                                                                                                 :      7.5807:     14.5200:     12.2273:      2.2927:      0.0000:    YES   
*:           6087:N=C(C(C#N)C#N)C(=N)C(C#N)C#N                                                                                                                                                                                        :      9.7519:     17.3380:     14.6276:      2.7104:      0.0002:    YES   
*:           6117:[O-][N+](=O)C1=CC2=C(C=CC=C2)N=N1                                                                                                                                                                                   :      4.2318:      8.9550:      8.5248:      0.4302:      0.0001:    YES   
*:           6118:[O-][N+](=O)C1=CC2=C(C=C1)N=CC=N2                                                                                                                                                                                   :      4.3432:      8.9510:      8.6480:      0.3030:      0.0001:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                             :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6166:[O-][N+](=O)CC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                         :      4.5593:     10.6560:      8.8870:      1.7690:      0.0001:    YES   
*:           6180:[O-][N+](=O)C1=CC(=NN1)C2=CN=CC=C2                                                                                                                                                                                  :      6.5312:     11.8360:     11.0670:      0.7690:      0.0001:    YES   
*:           6191:O=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                 :      1.7304:      7.2720:      5.7595:      1.5125:      0.0000:    YES   
*:           6204:OC(=O)C1=CC(=CC=C1O)C=O                                                                                                                                                                                             :      4.6490:     10.4510:      8.9861:      1.4649:      0.0000:    YES   
*:           6213:OC(=O)C1=C(O)C(=C(C=C1)C(O)=O)O                                                                                                                                                                                     :     10.5652:     13.4270:     15.5267:     -2.0997:      0.0000:    YES   
*:           6244:CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                     :      2.8254:      7.4120:      6.9701:      0.4419:      0.0000:    YES   
*:           6258:COC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                    :      3.3286:      6.8630:      7.5264:     -0.6634:      0.0000:    YES   
*:           6259:COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                    :      3.3286:      6.8630:      7.5264:     -0.6634:      0.0000:    YES   
*:           6260:CC(=O)OC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                    :      4.3036:      6.5920:      8.6043:     -2.0123:      0.0000:    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   
*:           6336:COC1=C(C=CC(=C1)N)C#N                                                                                                                                                                                               :      5.1464:      8.9630:      9.5360:     -0.5730:      0.0001:    YES   
*:           6337:NC(=S)NC(=O)C1=CC=CC=C1                                                                                                                                                                                             :      4.6325:      9.9960:      8.9679:      1.0281:      0.0000:    YES   
*:           6348:C[C]1(NC(=O)NC1=O)C2=CC=CS2                                                                                                                                                                                         :      8.2431:     10.0390:     12.9595:     -2.9205:      0.0001:    YES   
*:           6351:CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                    :      5.2857:      9.2730:      9.6901:     -0.4171:      0.0001:    YES   
*:           6381:COC1=CC(=C(C=C1OC)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                         :      4.5262:      9.5320:      8.8504:      0.6816:      0.0001:    YES   
*:           6390:CC1=NN=NN1C2=CC=CC=C2                                                                                                                                                                                               :      4.5835:      8.6110:      8.9137:     -0.3027:      0.0001:    YES   
*:           6447:CC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                :      3.5746:      8.9910:      7.7984:      1.1926:      0.0000:    YES   
*:           6510:CS(=O)(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                          :      4.4352:      8.5070:      8.7498:     -0.2428:      0.0000:    YES   
*:           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   
*:           6571:CNC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                               :      6.4005:     10.0750:     10.9225:     -0.8475:      0.0000:    YES   
*:           6576:CCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                         :      1.4746:      4.5070:      5.4767:     -0.9697:      0.0000:    YES   
*:           6593:COC1=C(C=CC=C1)C=NO                                                                                                                                                                                                 :      3.1186:      7.6760:      7.2942:      0.3818:      0.0001:    YES   
*:           6595:COC1=CC(=CC=C1)C(N)=O                                                                                                                                                                                               :      3.8065:      9.8830:      8.0547:      1.8283:      0.0000:    YES   
*:           6596:OC(=O)CCC1=CC=NC=C1                                                                                                                                                                                                 :      3.2416:     10.1150:      7.4302:      2.6848:      0.0000:    YES   
*:           6612:CC1=C(C(=CC(=C1)O)C)[N+]([O-])=O                                                                                                                                                                                    :      4.0722:      8.5700:      8.3485:      0.2215:      0.0000:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                                                              :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6622:C[CH](O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                   :      3.9054:      8.9430:      8.1640:      0.7790:      0.0000:    YES   
*:           6634:CC(N)=C1C(=O)OC(=CC1=O)C                                                                                                                                                                                            :      6.4630:     10.5420:     10.9916:     -0.4496:      0.0000:    YES   
*:           6636:NC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                              :      7.2255:     11.2270:     11.8345:     -0.6075:      0.0000:    YES   
*:           6637:COC1=CC(=C(C=C1)[N+]([O-])=O)C                                                                                                                                                                                      :      2.8958:      5.8570:      7.0479:     -1.1909:      0.0000:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6724:NNC(=S)NN=CC1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                                :      6.9222:     12.2500:     11.4992:      0.7508:      0.0001:    YES   
*:           6755:CC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                                                                            :      6.6280:      9.0000:     11.1739:     -2.1739:      0.0000:    YES   
*:           6773:OC1=CC=CC2=C1N(CCC2)N=O                                                                                                                                                                                             :      4.6736:      9.4890:      9.0133:      0.4757:      0.0000:    YES   
*:           6818:CCOC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                  :      5.8171:      9.9430:     10.2775:     -0.3345:      0.0001:    YES   
*:           6835:CN(C)N1N=NC2=C(C=CC=C2)C1=O                                                                                                                                                                                         :      7.2942:     11.1850:     11.9105:     -0.7255:      0.0001:    YES   
*:           6841:CC=CC=NNC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                                                                                   :      5.0570:     10.2670:      9.4372:      0.8298:      0.0001:    YES   
*:           6845:CC1=NC(=C2N=C(NC2=N1)SCCC(O)=O)O                                                                                                                                                                                    :     11.9014:     20.1830:     17.0039:      3.1791:      0.0001:    YES   
*:           6850:CN1C(=O)N(C)C2=C(N=C(N2)SCC(O)=O)C1=O                                                                                                                                                                               :     13.2743:     18.4390:     18.5216:     -0.0826:      0.0001:    YES   
*:           6856:NC1=NC=NC(=C1N)NC2=CC=CC=N2                                                                                                                                                                                         :     10.2282:     19.0320:     15.1541:      3.8779:      0.0001:    YES   
*:           6857:NC1=NC=NC(=N1)NC2=CC=C(C=C2)S(N)(=O)=O                                                                                                                                                                              :     13.1422:     13.6360:     18.3756:     -4.7396:      0.0001:    YES   
*:           6868:OC1=CC2=C(CCC2)C=C1                                                                                                                                                                                                 :      1.4040:      6.3980:      5.3987:      0.9993:      0.0000:    YES   
*:           6878:COCC(=O)C1=CC=CC=C1                                                                                                                                                                                                 :      1.7419:      6.0900:      5.7722:      0.3178:      0.0000:    YES   
*:           6900:C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                            :      3.4953:      7.2310:      7.7106:     -0.4796:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                            :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6906:OC(=O)CSCC1=CC=CC=C1                                                                                                                                                                                                :      2.9588:      9.3260:      7.1175:      2.2085:      0.0000:    YES   
*:           6919:COC1=CC=CC(=C1OC)C=O                                                                                                                                                                                                :      2.0915:      7.3280:      6.1587:      1.1693:      0.0000:    YES   
*:           6946:CC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                              :      5.1988:      7.7330:      9.5939:     -1.8609:      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   
*:           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   
*:           6984:C1CSC(S1)C2=CC=CC=C2                                                                                                                                                                                                :      1.8739:      6.5260:      5.9181:      0.6079:      0.0001:    YES   
*:           6988:C1CNC2=C(C1)C=CC=C2                                                                                                                                                                                                 :      3.3961:      5.5690:      7.6010:     -2.0320:      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   
*:           7056:CCOC(=O)C1=C(C)C=CN=C1                                                                                                                                                                                              :      2.8644:      7.1770:      7.0132:      0.1638:      0.0000:    YES   
*:           7062:OCC(=O)NCC1=CC=CC=C1                                                                                                                                                                                                :      4.4620:      9.5100:      8.7794:      0.7306:      0.0000:    YES   
*:           7114:CCOC(=O)C1=C(C)C=C(O)N=C1O                                                                                                                                                                                          :      6.3053:     12.0420:     10.8172:      1.2248:      0.0000:    YES   
*:           7133:CC(C)=NNC(=O)C1=CC=NC=C1                                                                                                                                                                                            :      5.5605:     10.8630:      9.9938:      0.8692:      0.0000:    YES   
*:           7134:COC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                           :      5.2845:      8.6950:      9.6887:     -0.9937:      0.0001:    YES   
*:           7135:CC(=NNC(N)=S)C1=CC=C(O)C=C1                                                                                                                                                                                         :      6.6864:     11.3270:     11.2386:      0.0884:      0.0001:    YES   
*:           7139:CC(=O)NC1=NC(=CC=C1)NC(C)=O                                                                                                                                                                                         :      8.4278:     13.8330:     13.1637:      0.6693:      0.0000:    YES   
*:           7149:NC1=NC2=C(C[CH](CC2)C(O)=O)C(=N1)O                                                                                                                                                                                  :      9.8369:     14.5720:     14.7215:     -0.1495:      0.0001:    YES   
*:           7150:CCC1(CCSC#N)C(=O)NC(=O)NC1=O                                                                                                                                                                                        :     11.1278:     15.6680:     16.1486:     -0.4806:      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   
*:           7193:CN(C)C1=CC=C(N=O)C(=C1)C                                                                                                                                                                                            :      4.9078:      6.0050:      9.2722:     -3.2672:      0.0000:    YES   
*:           7209:CCOC1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                             :      6.4127:     10.8010:     10.9360:     -0.1350:      0.0000:    YES   
*:           7211:COC1=C(NC(C)=O)C=CC(=C1)N                                                                                                                                                                                           :      6.2850:     12.8890:     10.7947:      2.0943:      0.0000:    YES   
*:           7226:CCOC(=O)C1=CNC(=C1C)C=NO                                                                                                                                                                                            :      6.8519:     11.2460:     11.4215:     -0.1755:      0.0001:    YES   
*:           7245:OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O                                                                                                                                                                                :     10.0220:     17.1120:     14.9262:      2.1858:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                                                        :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7252:COC1=NC=NC2=C1C=NN2C(C)C                                                                                                                                                                                            :      6.4140:      8.4020:     10.9374:     -2.5354:      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   
*:           7308:C[CH](CO)C1=CC=CC=C1                                                                                                                                                                                                :      1.2565:      6.4170:      5.2356:      1.1814:      0.0000:    YES   
*:           7322:CC1=C(C)C=C(O)C(=C1)C                                                                                                                                                                                               :      2.8502:      6.1230:      6.9975:     -0.8745:      0.0000:    YES   
*:           7325:CCCC1=CC(=CC=C1)O                                                                                                                                                                                                   :      2.1649:      5.9630:      6.2398:     -0.2768:      0.0000:    YES   
*:           7329:OCCOCC1=CC=CC=C1                                                                                                                                                                                                    :      1.2412:      8.4710:      5.2187:      3.2523:      0.0000:    YES   
*:           7359:OC(=O)[CH]1C(=O)OC12CCCCC2                                                                                                                                                                                          :      4.4731:      8.9790:      8.7916:      0.1874:      0.0001:    YES   
*:           7397:CNC1=C(C)C=CC=C1C                                                                                                                                                                                                   :      3.1474:      5.2930:      7.3260:     -2.0330:      0.0000:    YES   
*:           7398:CC1=C(NCCO)C=CC=C1                                                                                                                                                                                                  :      3.9421:      9.6500:      8.2046:      1.4454:      0.0000:    YES   
*:           7414:C[CH](N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                          :      4.3895:     10.4050:      8.6992:      1.7058:      0.0000:    YES   
*:           7424:COC1=CC=C(CCN)C=C1                                                                                                                                                                                                  :      2.9671:      7.3190:      7.1267:      0.1923:      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   
*:           7450:CC(C)OC(=O)NCC1=CC=CO1                                                                                                                                                                                              :      5.6734:      7.9100:     10.1187:     -2.2087:      0.0000:    YES   
*:           7455:CCS(=O)(=O)C1=CC(=C(OC)C=C1)N                                                                                                                                                                                       :      6.6735:     10.4610:     11.2243:     -0.7633:      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   
*:           7487:CN(C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                             :      6.3785:      8.7570:     10.8981:     -2.1411:      0.0001:    YES   
*:           7489:NC1=NC(=NC(=N1)N)[CH]2CCCC=C2                                                                                                                                                                                       :      7.6193:      9.0250:     12.2699:     -3.2449:      0.0001:    YES   
*:           7495:CCN(CC)C1=C2N=CNC2=NC=N1                                                                                                                                                                                            :      8.2087:     11.2550:     12.9215:     -1.6665:      0.0001:    YES   
*:           7502:CCCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                            :      8.2087:     11.2370:     12.9215:     -1.6845:      0.0001:    YES   
*:           7505:CCCCNC1=C2N=CNC2=NC(=N1)O                                                                                                                                                                                           :     10.9098:     16.4260:     15.9076:      0.5184:      0.0001:    YES   
*:           7509:COCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                             :      8.9766:     14.5040:     13.7704:      0.7336:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                           :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7527:CN(C)C1=C2N=C(NC2=NC(=N1)S(C)(=O)=O)S(C)(=O)=O                                                                                                                                                                      :     12.9316:     17.1810:     18.1428:     -0.9618:      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   
*:           7551:CCCCC1=C(C)N=C(S)N=C1O                                                                                                                                                                                              :      2.7312:      8.4870:      6.8659:      1.6211:      0.0000:    YES   
*:           7570:CCCCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                           :      7.2696:     11.2250:     11.8833:     -0.6583:      0.0000:    YES   
*:           7587:ON(O)NC(=N)NCCC1=CC=CC=C1                                                                                                                                                                                           :     11.7176:     19.0350:     16.8007:      2.2343:      0.0001:    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   
*:           7614:C[CH]1CCCC[C]1(O)C#C                                                                                                                                                                                                :      1.7918:      5.8480:      5.8274:      0.0206:      0.0001:    YES   
*:           7641:CC(=O)OC1(CCCCC1)C(O)=O                                                                                                                                                                                             :      5.1726:      7.7750:      9.5650:     -1.7900:      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   
*:           7677:C1CN(CCO1)[CH]2CCC=C2                                                                                                                                                                                               :      3.0203:      6.5210:      7.1855:     -0.6645:      0.0000:    YES   
*:           7706:CCCN1C(=O)C=C(N)N(CC)C1=O                                                                                                                                                                                           :      7.6596:     10.1770:     12.3145:     -2.1375:      0.0000:    YES   
*:           7707:CCOC1=CC(CCC1)=NNC(N)=O                                                                                                                                                                                             :      6.3013:      9.7170:     10.8128:     -1.0958:      0.0000:    YES   
*:           7709:NC(=O)CC[CH](NC(=O)OCC=C)C(N)=O                                                                                                                                                                                     :     10.0374:     15.8330:     14.9432:      0.8898:      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   
*:           7766:O[CH]1CCC[CH]2CCC[CH]12                                                                                                                                                                                             :      0.1551:      5.2970:      4.0180:      1.2790:      0.0000:    YES   
*:           7794:CCCCCC(=O)OCC=C                                                                                                                                                                                                     :      1.8989:      3.1460:      5.9457:     -2.7997:      0.0000:    YES   
*:           7869:CC1=CC=C(C[N+](C)(C)C)O1                                                                                                                                                                                            :      7.8471:     13.6310:     12.5217:      1.1093:      0.0000:    YES   
*:           7879:CCOC(=O)C1(N)CCCCC1                                                                                                                                                                                                 :      2.8674:      6.0610:      7.0165:     -0.9555:      0.0000:    YES   
*:           7939:CCCC1CCCCC1                                                                                                                                                                                                         :     -1.2154:      0.2240:      2.5028:     -2.2788:      0.0000:    YES   
*:           7969:C=CC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                                         :     14.9324:      8.8100:     20.3547:    -11.5447:      0.0001:    YES   
*:           7977:CCC(=O)CCCC(C)C                                                                                                                                                                                                     :     -0.0042:      3.5670:      3.8419:     -0.2749:      0.0000:    YES   
*:           7993:CC1(CCO)CCCCC1                                                                                                                                                                                                      :      0.3967:      4.9390:      4.2851:      0.6539:      0.0000:    YES   
*:           7998:CCCCCCC1OCCO1                                                                                                                                                                                                       :      0.2783:      3.9140:      4.1541:     -0.2401:      0.0000:    YES   
*:           8010:CCC[CH](C)C(=O)OC(C)C                                                                                                                                                                                               :      1.3645:      3.0180:      5.3550:     -2.3370:      0.0000:    YES   
*:           8032:CCC[CH](C)C(=O)OCCOC                                                                                                                                                                                                :      2.0133:      5.0730:      6.0722:     -0.9992:      0.0000:    YES   
*:           8033:CCCCC[C](C)(O)CC(O)=O                                                                                                                                                                                               :      4.1297:      9.8360:      8.4120:      1.4240:      0.0000:    YES   
*:           8036:CCCCC(=O)O[CH](C)COC                                                                                                                                                                                                :      2.9883:      5.0730:      7.1501:     -2.0771:      0.0000:    YES   
*:           8131:CCCCCCNC(=S)NCC                                                                                                                                                                                                     :      3.1577:      5.3800:      7.3375:     -1.9575:      0.0000:    YES   
*:           8153:CCC(OC(C)C)OC(C)C                                                                                                                                                                                                   :      1.7458:      3.5580:      5.7765:     -2.2185:      0.0000:    YES   
*:           8156:OCCSCCCCCSCCO                                                                                                                                                                                                       :      2.4049:     10.2120:      6.5052:      3.7068:      0.0000:    YES   
*:           8186:CC[CH](C)NN([CH](C)CC)C(N)=O                                                                                                                                                                                        :      5.0759:     10.3960:      9.4580:      0.9380:      0.0000:    YES   
*:           8191:CCN(CC)CN(CC)CC                                                                                                                                                                                                     :      3.7684:      4.7500:      8.0126:     -3.2626:      0.0000:    YES   
*:           8201:C[N+]1(C)CCC[N+](C)(C)CC1                                                                                                                                                                                           :     11.9259:     18.1350:     17.0310:      1.1040:      0.0000:    YES   
*:           8221:OC(=O)C1=C(SN=N1)C2=CC=CC=C2                                                                                                                                                                                        :      2.4121:     10.5700:      6.5132:      4.0568:      0.0001:    YES   
*:           8248:OC1=CC2=C(C=CC(=O)O2)C=C1O                                                                                                                                                                                          :      6.0734:     13.1240:     10.5608:      2.5632:      0.0000:    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   
*:           8299:OS(=O)(=O)C1=C2C=CN=CC2=CC=C1                                                                                                                                                                                       :      6.1359:     12.4920:     10.6300:      1.8620:      0.0001:    YES   
*:           8393:O=C1CCC2=C1C=CC=C2                                                                                                                                                                                                  :      0.8692:      5.3210:      4.8074:      0.5136:      0.0000:    YES   
*:           8411:CC(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                                                           :      4.6924:      9.7060:      9.0340:      0.6720:      0.0000:    YES   
*:           8413:O=C1OCCC1=CC2=CC=CO2                                                                                                                                                                                                :      2.7082:      5.5450:      6.8405:     -1.2955:      0.0000:    YES   
*:           8423:CC(=O)SC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                          :      5.1297:      9.6000:      9.5176:      0.0824:      0.0000:    YES   
*:           8447:CC(=O)[CH]1C(=O)OC(=C(C(O)=O)C1=O)C                                                                                                                                                                                 :      8.8036:     15.0920:     13.5792:      1.5128:      0.0000:    YES   
*:           8475:CC(=O)N=CC1=C(O)C=CC=C1                                                                                                                                                                                             :      4.7281:     10.2200:      9.0736:      1.1464:      0.0000:    YES   
*:           8485:NC1=CC=CC(=C1)C=CC(O)=O                                                                                                                                                                                             :      5.5885:     11.3400:     10.0248:      1.3152:      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   
*:           8533:CC1(C)OC2=C(O1)C=C(C=C2)[N+]([O-])=O                                                                                                                                                                                :      5.1502:      7.3620:      9.5402:     -2.1782:      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   
*:           8581:CC(CC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)=NO                                                                                                                                                                     :      5.9347:     11.0090:     10.4075:      0.6015:      0.0001:    YES   
*:           8586:CCCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                           :      7.2486:      9.6740:     11.8600:     -2.1860:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                                                                                             :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8627:COC1=CC2=NC=CN=C2C=C1OC                                                                                                                                                                                             :      5.3597:      9.0010:      9.7718:     -0.7708:      0.0000:    YES   
*:           8631:OC1=C2CC3=CC=CC=C3C[N+]2=NO1                                                                                                                                                                                        :     11.3338:     14.7770:     16.3764:     -1.5994:      0.0001:    YES   
*:           8645:COC1=CC2=NN=CC(=C2C=C1OC)S                                                                                                                                                                                          :      4.2858:     10.0220:      8.5846:      1.4374:      0.0001:    YES   
*:           8655:OC(=O)C=CC(=O)NCC1=CC=CN=C1                                                                                                                                                                                         :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8657:COC(=O)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                       :      7.5749:     11.0030:     12.2208:     -1.2178:      0.0001:    YES   
*:           8692:COC1=CC=C(C=C1)N=N[CH](C#N)C(N)=O                                                                                                                                                                                   :      7.6673:     14.3620:     12.3230:      2.0390:      0.0001:    YES   
*:           8699:CC1=CSC(=N)N1N=CC2=CC=CN=C2                                                                                                                                                                                         :      6.3289:     11.3380:     10.8433:      0.4947:      0.0001:    YES   
*:           8708:CC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                :      1.2848:      5.9320:      5.2669:      0.6651:      0.0000:    YES   
*:           8740:OC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                            :      3.0323:     10.0140:      7.1988:      2.8152:      0.0000:    YES   
*:           8745:CCOC(=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                            :      2.8596:      6.7380:      7.0079:     -0.2699:      0.0000:    YES   
*:           8751:CC(=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                           :      4.1508:      8.3330:      8.4353:     -0.1023:      0.0000:    YES   
*:           8774:OC(=O)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                      :      5.3760:     12.3600:      9.7899:      2.5701:      0.0000:    YES   
*:           8811:CC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                              :      2.0717:      5.3620:      6.1368:     -0.7748:      0.0001:    YES   
*:           8832:CC(=O)CC(=O)NC1=CC=CC=C1                                                                                                                                                                                            :      4.8167:     11.3820:      9.1715:      2.2105:      0.0000:    YES   
*:           8836:COC1=CC2=C(C=C1)C(=O)[CH](N)C2                                                                                                                                                                                      :      4.6146:      9.2370:      8.9481:      0.2889:      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   
*:           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   
*:           8961:NC(=O)C1=C(N)N(CC2=CC=CC=C2)N=N1                                                                                                                                                                                    :      9.5684:     15.4250:     14.4247:      1.0003:      0.0001:    YES   
*:           8998:OC(=O)CNC(=N)CC1=CC=CC=C1                                                                                                                                                                                           :      5.8049:     11.1000:     10.2640:      0.8360:      0.0000:    YES   
*:           9007:CCN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                :      4.9352:      9.1790:      9.3025:     -0.1235:      0.0001:    YES   
*:           9016:CC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                :      4.9352:     10.3680:      9.3025:      1.0655:      0.0001:    YES   
*:           9018:NC1=CC=C(C[CH](NC=O)C(O)=O)C=C1                                                                                                                                                                                     :      8.9539:     15.7240:     13.7454:      1.9786:      0.0000:    YES   
*:           9019:[O-][N+](=O)C1=CC=C(C=C1)N2CCOCC2                                                                                                                                                                                   :      4.7173:      8.6350:      9.0616:     -0.4266:      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   
*:           9077:CCOC(=O)C1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                               :     11.3812:     13.8450:     16.4288:     -2.5838:      0.0001:    YES   
*:           9118:COC1=CC2=C(CCC2)C=C1                                                                                                                                                                                                :      1.0852:      3.6440:      5.0463:     -1.4023:      0.0000:    YES   
*:           9127:C[CH](C(C)=O)C1=CC=CC=C1                                                                                                                                                                                            :      0.8089:      5.2750:      4.7407:      0.5343:      0.0000:    YES   
*:           9131:O[CH]1CCC2=C(C1)C=CC=C2                                                                                                                                                                                             :      1.1185:      6.7300:      5.0830:      1.6470:      0.0000:    YES   
*:           9143:CC1=C(C)C(=O)C(=C(C)C1=O)C                                                                                                                                                                                          :      2.5436:      8.1330:      6.6585:      1.4745:      0.0000:    YES   
*:           9145:C[CH](OC(C)=O)C1=CC=CC=C1                                                                                                                                                                                           :      2.3742:      4.7260:      6.4713:     -1.7453:      0.0000:    YES   
*:           9240:COC1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                             :      4.0777:      8.4600:      8.3546:      0.1054:      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   
*:           9246:COC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                                                                                          :      3.1373:      9.1630:      7.3149:      1.8481:      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   
*:           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   
*:           9318:CC(C)(C(N)=O)C1=CC=CC=C1                                                                                                                                                                                            :      3.2432:      8.7990:      7.4320:      1.3670:      0.0000:    YES   
*:           9320:CN(C)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                            :      3.4360:      7.9280:      7.6452:      0.2828:      0.0000:    YES   
*:           9338:COC1=CC2=C(NCCC2)C=C1                                                                                                                                                                                               :      3.6327:      6.7960:      7.8625:     -1.0665:      0.0000:    YES   
*:           9351:COC1=CC2=C(C=C1)[CH](O)[CH](N)C2                                                                                                                                                                                    :      5.8673:     12.0680:     10.3330:      1.7350:      0.0001:    YES   
*:           9352:CCOC1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                             :      4.0848:      9.3140:      8.3624:      0.9516:      0.0000:    YES   
*:           9361:OC(=O)CCNCC1=CC=CC=C1                                                                                                                                                                                               :      4.6815:     10.8760:      9.0221:      1.8539:      0.0000:    YES   
*:           9386:COC1=C(NC(C)=O)C=C(C)C=C1                                                                                                                                                                                           :      4.0264:      9.3950:      8.2978:      1.0972:      0.0000:    YES   
*:           9395:C[CH](CC1=CC=CC=C1)OC(N)=O                                                                                                                                                                                          :      4.2641:      8.2490:      8.5606:     -0.3116:      0.0000:    YES   
*:           9401:OC(=O)CNCCC1=CC=CC=C1                                                                                                                                                                                               :      4.6815:      9.5770:      9.0221:      0.5549:      0.0000:    YES   
*:           9407:N[CH](CSCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                         :      5.6165:     11.8890:     10.0558:      1.8332:      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   
*:           9474:COC1=CC=CC(=C1OC)C=NNC(N)=S                                                                                                                                                                                         :      5.8671:      9.9240:     10.3328:     -0.4088:      0.0001:    YES   
*:           9480:CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                  :      7.7728:     10.9790:     12.4396:     -1.4606:      0.0001:    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   
*:           9536:NN1CCO[CH](C1)C2=CC=CC=C2                                                                                                                                                                                           :      4.4530:     10.4160:      8.7695:      1.6465:      0.0000:    YES   
*:           9548:C[CH]1CCC(CC1)=C2NC(=S)NC2=O                                                                                                                                                                                        :      4.1466:      7.5590:      8.4308:     -0.8718:      0.0001:    YES   
*:           9559:CC[CH](CO)NC(=O)C1=CC=CN=C1                                                                                                                                                                                         :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9561:CC[CH](CO)NC(=O)C1=CC=NC=C1                                                                                                                                                                                         :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9569:C=CC(=O)N1CCN(CC1)C(=O)C=C                                                                                                                                                                                          :      6.3402:     10.9910:     10.8558:      0.1352:      0.0000:    YES   
*:           9570:CCC1(CC=CC)C(=O)NC(=S)NC1=O                                                                                                                                                                                         :      5.3334:      8.3770:      9.7427:     -1.3657:      0.0001:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                      :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9593:CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O                                                                                                                                                                           :     12.8865:     16.9170:     18.0930:     -1.1760:      0.0001:    YES   
*:           9599:CCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                    :      9.8327:     10.2810:     14.7169:     -4.4359:      0.0001:    YES   
*:           9714:COC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                           :      5.5373:      7.1800:      9.9682:     -2.7882:      0.0000:    YES   
*:           9728:C=CCOC(=O)CSCC(=O)OCC=C                                                                                                                                                                                             :      4.9303:      8.1150:      9.2971:     -1.1821:      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   
*:           9803:CC(=C)CN=C[CH]1CCC=CO1                                                                                                                                                                                              :      1.2946:      3.0240:      5.2777:     -2.2537:      0.0000:    YES   
*:           9806:C[N+](C)(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                         :      7.4936:     15.7830:     12.1309:      3.6521:      0.0000:    YES   
*:           9811:OCCN(CCO)C1=CC=CC=C1                                                                                                                                                                                                :      4.5591:      9.6950:      8.8868:      0.8082:      0.0000:    YES   
*:           9829:CCOC(=O)SC1=NC(=CC(C)(C)S1)C                                                                                                                                                                                        :      3.9634:      6.2850:      8.2281:     -1.9431:      0.0001:    YES   
*:           9855:CCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                           :      7.8162:     11.1210:     12.4876:     -1.3666:      0.0001:    YES   
*:           9899:NCCNCCC1=CC=CC=C1                                                                                                                                                                                                   :      4.5354:      9.6140:      8.8605:      0.7535:      0.0000:    YES   
*:           9951:S=C1SCN2CCN3CSC(=S)N(CCN1C2)C3                                                                                                                                                                                      :      8.9210:      4.1920:     13.7090:     -9.5170:      0.0001:    YES   
*:           9954:CCCCNC1=C2N=CNC2=NC(=N1)NC                                                                                                                                                                                          :     11.5731:     12.0030:     16.6410:     -4.6380:      0.0001:    YES   
*:           9957:CCCN(CCC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                          :      8.0698:     11.4070:     12.7680:     -1.3610:      0.0001:    YES   
*:           9976:CC(=O)C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                         :      0.3850:      4.1550:      4.2721:     -0.1171:      0.0000:    YES   
*:           9984:CC(=O)SCC[CH]1CCC=CC1                                                                                                                                                                                               :      0.5679:      3.7540:      4.4743:     -0.7203:      0.0000:    YES   
*:           9987:C[CH]1CC[CH]2[CH](C)C(=O)OC[CH]12                                                                                                                                                                                   :      1.5782:      3.6060:      5.5913:     -1.9853:      0.0001:    YES   
*:          10003:CC(=O)[CH]1C[CH](CC=O)C1(C)C                                                                                                                                                                                        :      1.3597:      6.9590:      5.3497:      1.6093:      0.0000:    YES   
*:          10004:C[CH]1CO[CH](O1)[CH]2CCC=CC2                                                                                                                                                                                        :      2.5908:      4.2020:      6.7107:     -2.5087:      0.0000:    YES   
*:          10028:CC(=O)OC[CH]1COC2(CCCC2)O1                                                                                                                                                                                          :      4.3343:      7.0150:      8.6382:     -1.6232:      0.0000:    YES   
*:          10051:COC(=O)OC[CH]1O[CH]2OC(C)(C)O[CH]2[CH]1O                                                                                                                                                                            :      7.5043:     13.8570:     12.1427:      1.7143:      0.0001:    YES   
*:          10086:C[CH](CC(C)(C)[N+]([O-])=O)C(=O)OCC=C                                                                                                                                                                               :      3.4031:      6.2650:      7.6087:     -1.3437:      0.0001:    YES   
*:          10095:CN(C)CCNC1=NC=CC(=C1)C                                                                                                                                                                                              :      6.8636:     11.4010:     11.4345:     -0.0335:      0.0000:    YES   
*:          10100:CCCCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                            :      6.7043:      8.7500:     11.2583:     -2.5083:      0.0000:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                                                          :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10197:CC(C)(C)C(=O)C(=O)C(C)(C)C                                                                                                                                                                                          :      1.2836:      5.9670:      5.2655:      0.7015:      0.0000:    YES   
*:          10227:C[CH]1CCOC2(CCCCC2)O1                                                                                                                                                                                               :      1.5052:      4.1460:      5.5106:     -1.3646:      0.0000:    YES   
*:          10233:CC1CCC2(CC1)OCC(O)CO2                                                                                                                                                                                               :      4.3129:      8.5830:      8.6145:     -0.0315:      0.0000:    YES   
*:          10255:CCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                                              :      5.3919:     10.5290:      9.8074:      0.7216:      0.0000:    YES   
*:          10258:CCCCOC(=O)C(=O)OCCCC                                                                                                                                                                                                :      3.3276:      4.8700:      7.5253:     -2.6553:      0.0000:    YES   
*:          10285:C1CS[CH](C1)CC[CH]2CCCS2                                                                                                                                                                                            :      0.1235:      4.9280:      3.9831:      0.9449:      0.0001:    YES   
*:          10289:N[CH]1CC[CH]2CCCC[CH]2C1                                                                                                                                                                                            :      0.2122:      4.7240:      4.0810:      0.6430:      0.0000:    YES   
*:          10310:CCOC(=O)C=C(C)N(CC)CC                                                                                                                                                                                               :      2.8428:      6.4550:      6.9893:     -0.5343:      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   
*:          10407:CCCCCCCCCC=O                                                                                                                                                                                                        :     -0.9227:      3.1840:      2.8264:      0.3576:      0.0000:    YES   
*:          10436:CCCCCC[CH]1OC[CH](C)O1                                                                                                                                                                                              :      0.7724:      3.7900:      4.7004:     -0.9104:      0.0000:    YES   
*:          10443:CCCCOC(=O)[CH](C)CCC                                                                                                                                                                                                :      0.4746:      2.8960:      4.3712:     -1.4752:      0.0000:    YES   
*:          10449:CCCCCCCCCOC=O                                                                                                                                                                                                       :     -0.3324:      2.6350:      3.4790:     -0.8440:      0.0000:    YES   
*:          10454:CCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                          :      1.8032:      3.7900:      5.8400:     -2.0500:      0.0000:    YES   
*:          10466:CCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                               :      3.9900:      6.0840:      8.2575:     -2.1735:      0.0000:    YES   
*:          10498:CCCCN(CCCC)C(C)=O                                                                                                                                                                                                   :      1.5949:      6.5300:      5.6097:      0.9203:      0.0000:    YES   
*:          10549:CN(C)CSC(=S)NCCNC(=S)SCN(C)C                                                                                                                                                                                        :      8.4651:      8.5620:     13.2050:     -4.6430:      0.0001:    YES   
*:          10585:CCCCCCCCCCN                                                                                                                                                                                                         :      0.5251:      4.0130:      4.4271:     -0.4141:      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   
*:          10626:OC(=O)C(=CC1=CC=CC(=C1)[N+]([O-])=O)C#N                                                                                                                                                                             :      6.2664:     12.9430:     10.7742:      2.1688:      0.0001:    YES   
*:          10665:OC(=O)C1=NC2=C(C=CC=C2)C=C1                                                                                                                                                                                         :      4.2612:     10.8570:      8.5574:      2.2996:      0.0000:    YES   
*:          10673:OC(=O)C1=C2C=CC=CC2=NC=C1                                                                                                                                                                                           :      4.4633:     10.8570:      8.7809:      2.0761:      0.0000:    YES   
*:          10708:O=C1NC2(NC(=O)C1=O)NC3=CC=CC=C3S2                                                                                                                                                                                   :     11.9625:     14.0840:     17.0714:     -2.9874:      0.0001:    YES   
*:          10756:OC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                                                                       :      8.4209:     14.0940:     13.1561:      0.9379:      0.0000:    YES   
*:          10762:CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N                                                                                                                                                                             :      7.4492:     10.3170:     12.0818:     -1.7648:      0.0001:    YES   
*:          10792:OC1=CC(=CC2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                            :     17.2681:     26.2530:     22.9370:      3.3160:      0.0001:    YES   
*:          10805:OC(=O)C(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                         :      4.0676:      8.9790:      8.3434:      0.6356:      0.0001:    YES   
*:          10810:CC1=CC(=O)OC2=C1C=CC(=C2)O                                                                                                                                                                                          :      5.8335:      8.9470:     10.2956:     -1.3486:      0.0000:    YES   
*:          10818:OS(=O)(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                       :      4.8089:      9.6090:      9.1629:      0.4461:      0.0001:    YES   
*:          10823:CC1=CC(=O)OC2=C1C=C(O)C(=C2)O                                                                                                                                                                                       :      8.3154:     12.9280:     13.0394:     -0.1114:      0.0000:    YES   
*:          10859:SC1=C2C=CC=C(S)C2=CC=C1                                                                                                                                                                                             :      1.7929:      5.3060:      5.8286:     -0.5226:      0.0000:    YES   
*:          10869:C1=CC=C(C=C1)N2C=CC=C2                                                                                                                                                                                              :      2.8645:      7.4810:      7.0133:      0.4677:      0.0000:    YES   
*:          10904:NC1=C2C(=CC=CC2=C(O)C=C1)O                                                                                                                                                                                          :      7.8952:     14.6970:     12.5749:      2.1221:      0.0000:    YES   
*:          10916:O=C1N[CH](CC2=CC=CC=C2)C(=O)O1                                                                                                                                                                                      :      5.1260:      7.9000:      9.5135:     -1.6135:      0.0000:    YES   
*:          10926:NC1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O                                                                                                                                                                                  :      7.9162:     13.0610:     12.5981:      0.4629:      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   
*:          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   
*:          11036:CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                              :      0.9074:      3.2370:      4.8497:     -1.6127:      0.0000:    YES   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                                                                                        :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11049:OC1=CC(=NC=N1)SCC2=CC=CC=C2                                                                                                                                                                                         :      4.0998:     10.5560:      8.3790:      2.1770:      0.0001:    YES   
*:          11055:CC(=O)NC1=C2N=CC=CC2=CC(=C1)O                                                                                                                                                                                       :      7.4514:     16.0860:     12.0843:      4.0017:      0.0000:    YES   
*:          11109:NC1=NC2=C(N=CN2)C(=N1)SCC3=CC=NC=C3                                                                                                                                                                                 :     10.6329:     13.5260:     15.6015:     -2.0755:      0.0001:    YES   
*:          11124:CC1=CC=C(C=C1)C(=O)OCC#C                                                                                                                                                                                            :      3.2887:      5.0780:      7.4822:     -2.4042:      0.0001:    YES   
*:          11148:C[C]1([CH](OC1=O)C2=CC=CC=C2)C(O)=O                                                                                                                                                                                 :      6.3787:     10.2100:     10.8984:     -0.6884:      0.0001:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                                                                                            :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11178:CC[CH]1SC(=S)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                     :      3.4031:      6.6250:      7.6087:     -0.9837:      0.0001:    YES   
*:          11193:O=C1CCC(=O)N1CC2=CC=CC=C2                                                                                                                                                                                           :      3.4572:      8.3480:      7.6686:      0.6794:      0.0000:    YES   
*:          11195:CC1=CC=C(C=C1)N2C(=O)CCC2=O                                                                                                                                                                                         :      4.3196:      6.8420:      8.6219:     -1.7799:      0.0000:    YES   
*:          11201:CCOC1=C(OC(C)=O)C=CC(=C1)C#N                                                                                                                                                                                        :      5.3555:      7.3080:      9.7672:     -2.4592:      0.0001:    YES   
*:          11213:CCOC(=O)C(=NO)C(=O)C1=CC=CC=C1                                                                                                                                                                                      :      5.5871:     10.4290:     10.0232:      0.4058:      0.0001:    YES   
*:          11215:COC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O                                                                                                                                                                                  :      8.1060:     14.2890:     12.8079:      1.4811:      0.0001:    YES   
*:          11219:CC(=O)OC(OC(C)=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                          :      6.6362:      9.8760:     11.1830:     -1.3070:      0.0001:    YES   
*:          11248:CC(=O)C1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                  :      9.8239:     12.2690:     14.7071:     -2.4381:      0.0001:    YES   
*:          11260:CN(N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                          :      5.5782:      7.7990:     10.0134:     -2.2144:      0.0000:    YES   
*:          11310:C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2                                                                                                                                                                                    :      3.8152:      7.4850:      8.0644:     -0.5794:      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   
*:          11318:CC1=NC(=CN=C1)NS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                              :      8.7618:     13.3080:     13.5329:     -0.2249:      0.0001:    YES   
*:          11323:CC(CCC(O)=O)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                              :      9.8012:     13.5200:     14.6821:     -1.1621:      0.0001:    YES   
*:          11357:OC1=CC2=C(CCCCC2=O)C=C1                                                                                                                                                                                             :      2.4075:      9.0580:      6.5080:      2.5500:      0.0000:    YES   
*:          11372:CC1=CC(=C2CCC(=O)C2=C1O)C                                                                                                                                                                                           :      3.9703:      6.1180:      8.2358:     -2.1178:      0.0000:    YES   
*:          11384:CCOC(=O)[CH]1O[CH]1C2=CC=CC=C2                                                                                                                                                                                      :      2.7306:      6.6640:      6.8653:     -0.2013:      0.0000:    YES   
*:          11410:OC(=O)CCC(=O)OCC1=CC=CC=C1                                                                                                                                                                                          :      4.4516:      9.8540:      8.7679:      1.0861:      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   
*:          11439:CC(=CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                            :      2.4852:      6.2670:      6.5940:     -0.3270:      0.0001:    YES   
*:          11449:O[CH]1CCN(CC2=CC=CC=C2)C1=O                                                                                                                                                                                         :      4.5155:      9.4010:      8.8386:      0.5624:      0.0000:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                                       :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11466:N[C]1(CCCC2=C1C=CC=C2)C(O)=O                                                                                                                                                                                        :      4.2864:     10.1090:      8.5853:      1.5237:      0.0001:    YES   
*:          11475:C[CH](NC(=S)SCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                    :      4.8900:      9.0730:      9.2525:     -0.1795:      0.0001:    YES   
*:          11497:NCC(=O)C1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                        :      6.4858:     12.6600:     11.0167:      1.6433:      0.0000:    YES   
*:          11509:COC1=CC=C(NC(C)=CC(O)=O)C=C1                                                                                                                                                                                        :      6.7870:     11.4980:     11.3498:      0.1482:      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   
*:          11529:CC(C)OC(=O)NC1=CC(=CC=C1)C(O)=O                                                                                                                                                                                     :      8.4546:     12.1110:     13.1933:     -1.0823:      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   
*:          11541:OC(=O)C[CH](NS(=O)(=O)CC1=CC=CC=C1)C(O)=O                                                                                                                                                                           :      7.8330:     15.2600:     12.5062:      2.7538:      0.0001:    YES   
*:          11553:CN(CCC#N)C(=O)NC1=CC=CC=C1                                                                                                                                                                                          :      8.4225:     12.2720:     13.1578:     -0.8858:      0.0001:    YES   
*:          11560:CC(C)[C]1(NC(=O)NC1=O)C2=CC=CC=N2                                                                                                                                                                                   :      8.0919:     12.4110:     12.7924:     -0.3814:      0.0001:    YES   
*:          11571:C[CH](NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)S(O)(=O)=O                                                                                                                                                                  :     14.9378:     16.8660:     20.3608:     -3.4948:      0.0001:    YES   
*:          11579:NC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                    :      8.3836:     11.6220:     13.1148:     -1.4928:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                        :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11593:CN(C)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                             :      6.0909:      9.3140:     10.5802:     -1.2662:      0.0000:    YES   
*:          11596:CCCC1=NC2=CC(=CC=C2N1)C                                                                                                                                                                                             :      3.6048:      6.1040:      7.8318:     -1.7278:      0.0000:    YES   
*:          11598:CC(C)(C)C1=NC2=CC=CC=C2N1                                                                                                                                                                                           :      3.1216:      6.0240:      7.2976:     -1.2736:      0.0000:    YES   
*:          11600:CCCCN(C#N)C1=CC=CC=C1                                                                                                                                                                                               :      4.6113:      3.0560:      8.9444:     -5.8884:      0.0001:    YES   
*:          11601:CCC1=NC2=CC(=C(C)C=C2N1)C                                                                                                                                                                                           :      3.5464:      6.1840:      7.7671:     -1.5831:      0.0000:    YES   
*:          11669:OC1=C2N=CN(C3CCCCC3)C2=NC=N1                                                                                                                                                                                        :      7.0930:     12.0960:     11.6881:      0.4079:      0.0001:    YES   
*:          11690:CSC1=NC=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1                                                                                                                                                                    :     13.9836:     18.4470:     19.3059:     -0.8589:      0.0002:    YES   
*:          11699:NNC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                   :     10.1227:     14.0000:     15.0375:     -1.0375:      0.0001:    YES   
*:          11702:CC1=CC(=C(C)C=C1)OCC=C                                                                                                                                                                                              :      1.9209:      3.2920:      5.9701:     -2.6781:      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   
*:          11754:CCC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                          :      3.2032:      6.9870:      7.3877:     -0.4007:      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   
*:          11832:CCCOC(=O)[CH](CC1=CC=CS1)C(O)=O                                                                                                                                                                                     :      5.5250:      9.8730:      9.9545:     -0.0815:      0.0001:    YES   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                                                        :      5.6630:      7.2270:     10.1072:     -2.8802:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                         :      4.5907:      8.5700:      8.9217:     -0.3517:      0.0000:    YES   
*:          11895:CN(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                       :      5.6921:     10.5360:     10.1394:      0.3966:      0.0000:    YES   
*:          11896:CCOC(=O)C(C#N)=C1CCCCC1                                                                                                                                                                                             :      3.1811:      6.1590:      7.3633:     -1.2043:      0.0001:    YES   
*:          11903:COC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                             :      5.0041:      8.6400:      9.3787:     -0.7387:      0.0000:    YES   
*:          11910:CN(C)C(=O)OC1=C(C)C=C(C)C=C1                                                                                                                                                                                        :      4.7969:      7.0660:      9.1496:     -2.0836:      0.0000:    YES   
*:          11937:COC(=O)CCC1=CC=C(CN)C=C1                                                                                                                                                                                            :      3.9388:      8.6720:      8.2010:      0.4710:      0.0000:    YES   
*:          11942:N[CH](CCSCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                        :      5.4705:     11.7670:      9.8943:      1.8727:      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   
*:          11951:CCOC(=O)[CH](N)CC1=CC=C(O)C=C1                                                                                                                                                                                      :      6.0897:     11.2730:     10.5788:      0.6942:      0.0000:    YES   
*:          11958:COC1=C(OC)C=C(CCNC=O)C=C1                                                                                                                                                                                           :      5.7825:     10.9000:     10.2393:      0.6607:      0.0000:    YES   
*:          11979:CCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                         :      4.9924:      8.4500:      9.3658:     -0.9158:      0.0001:    YES   
*:          12006:CCNC1=C2C=NN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                    :      9.3996:     14.3090:     14.2380:      0.0710:      0.0001:    YES   
*:          12028:CCC(C)(C)C1=CC=CC=C1                                                                                                                                                                                                :     -0.3485:      1.7330:      3.4613:     -1.7283:      0.0000:    YES   
*:          12040:CN(C)CC(=O)NC1=C(C)C=CC=C1                                                                                                                                                                                          :      5.8374:     10.1710:     10.3000:     -0.1290:      0.0000:    YES   
*:          12049:CC(C)OC(=O)NN(C)C1=CC=CC=C1                                                                                                                                                                                         :      6.2289:      8.4830:     10.7328:     -2.2498:      0.0000:    YES   
*:          12053:CC(C)NCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                   :      3.5254:      7.9070:      7.7440:      0.1630:      0.0000:    YES   
*:          12055:CCOC(=O)C(C#N)=C1CCN(C)CC1                                                                                                                                                                                          :      5.6701:      9.7100:     10.1149:     -0.4049:      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   
*:          12063:CCN(CC)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                   :      3.5254:      7.6880:      7.7440:     -0.0560:      0.0000:    YES   
*:          12074:CCCC1(CC=CC)C(=O)NC(=O)NC1=O                                                                                                                                                                                        :      7.5442:     12.1300:     12.1869:     -0.0569:      0.0000:    YES   
*:          12095:CCCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                   :      9.3811:     11.3640:     14.2176:     -2.8536:      0.0001:    YES   
*:          12149:CC(C)OC1=CC=C(CCO)C=C1                                                                                                                                                                                              :      2.6095:      7.5210:      6.7314:      0.7896:      0.0000:    YES   
*:          12223:C[CH](O)CN(C)CC1=CC=CC=C1                                                                                                                                                                                           :      4.4284:      9.7210:      8.7422:      0.9788:      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   
*:          12263:CCCCNC1=C2N=CN(CC)C2=NC=N1                                                                                                                                                                                          :      7.9167:     10.9910:     12.5986:     -1.6076:      0.0001:    YES   
*:          12270:CC[CH](C)N1N=CC2=C1N=CN=C2N(C)C                                                                                                                                                                                     :      5.6320:      9.8100:     10.0728:     -0.2628:      0.0001:    YES   
*:          12280:CCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                         :      8.2770:      8.9360:     12.9970:     -4.0610:      0.0001:    YES   
*:          12328:CCN(CC)C1=C2CCCC2=NC(=N1)N                                                                                                                                                                                          :      6.5249:      7.1360:     11.0600:     -3.9240:      0.0001:    YES   
*:          12333:CC(=C)CN(CC(C)=C)C1=NC(=NC(=N1)N)N                                                                                                                                                                                  :      9.5769:     10.4440:     14.4341:     -3.9901:      0.0001:    YES   
*:          12356:CC1=C[C](C)(CCC1)CCC(O)=O                                                                                                                                                                                           :      2.3464:      5.4930:      6.4405:     -0.9475:      0.0000:    YES   
*:          12386:COC(=O)CCC(CCC(=O)OC)C(=O)OC                                                                                                                                                                                        :      5.9522:      8.5100:     10.4269:     -1.9169:      0.0000:    YES   
*:          12398:CCCC1(CCC)CC(=O)NC(=O)C1                                                                                                                                                                                            :      3.6142:      6.7350:      7.8422:     -1.1072:      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   
*:          12421:CN(N=O)[C]1(C)[CH]2CC[CH](C2)C1(C)C                                                                                                                                                                                 :      3.7935:      5.2910:      8.0403:     -2.7493:      0.0001:    YES   
*:          12436:CCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                     :      9.1930:     11.0110:     14.0096:     -2.9986:      0.0000:    YES   
*:          12451:CC(C)CC(C)=CCCC(C)=O                                                                                                                                                                                                :     -0.7906:      3.3050:      2.9724:      0.3326:      0.0000:    YES   
*:          12462:C[CH]1C[CH](C)OC2(CCCCC2)O1                                                                                                                                                                                         :      2.1375:      4.0230:      6.2096:     -2.1866:      0.0000:    YES   
*:          12481:CC1CCC(CC1)OC(=O)C(C)C                                                                                                                                                                                              :      1.7150:      3.1270:      5.7425:     -2.6155:      0.0000:    YES   
*:          12511:CCOC(=O)CC1(C)OCC(C)(C)CO1                                                                                                                                                                                          :      2.7614:      6.5360:      6.8993:     -0.3633:      0.0000:    YES   
*:          12517:CCCCOC(=O)CC(=O)OCCCC                                                                                                                                                                                               :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12544:OCCN1CCCC12CCCCC2                                                                                                                                                                                                   :      2.1030:      8.6020:      6.1714:      2.4306:      0.0000:    YES   
*:          12578:C1CC[CH](CCN2CCCC2)NC1                                                                                                                                                                                              :      3.7238:      7.9320:      7.9633:     -0.0313:      0.0000:    YES   
*:          12582:CN(C)CC(CN(C)C)C(=O)C1CC1                                                                                                                                                                                           :      4.6757:     10.7770:      9.0157:      1.7613:      0.0000:    YES   
*:          12610:CO[CH]1C[CH](C)CC[CH]1C(C)C                                                                                                                                                                                         :     -0.8871:      2.3120:      2.8658:     -0.5538:      0.0000:    YES   
*:          12632:CCC(CC)OC(=O)C(CC)CC                                                                                                                                                                                                :      1.2106:      2.7720:      5.1849:     -2.4129:      0.0000:    YES   
*:          12646:CCCCC[CH](CCC)COC=O                                                                                                                                                                                                 :     -0.6751:      2.5130:      3.1002:     -0.5872:      0.0000:    YES   
*:          12655:CCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                               :      0.9073:      3.6680:      4.8496:     -1.1816:      0.0000:    YES   
*:          12657:CC(C)CCC[CH](C)COC(C)=O                                                                                                                                                                                             :     -0.7049:      2.7720:      3.0672:     -0.2952:      0.0000:    YES   
*:          12672:CCCCCC[C]1(C)OC[CH](CO)O1                                                                                                                                                                                           :      2.9364:      8.1040:      7.0928:      1.0112:      0.0000:    YES   
*:          12681:CCC(CC)C(=O)OCCOCCOC                                                                                                                                                                                                :      2.4497:      6.8790:      6.5548:      0.3242:      0.0000:    YES   
*:          12728:OCCCCCCCCCCCO                                                                                                                                                                                                       :      0.0245:      5.7770:      3.8736:      1.9034:      0.0000:    YES   
*:          12729:CC(C)SC(C[CH](O)[CH](O)CO)SC(C)C                                                                                                                                                                                    :      5.7975:     11.4030:     10.2558:      1.1472:      0.0001:    YES   
*:          12737:CCCCCCCCCCCN                                                                                                                                                                                                        :      0.3791:      3.8890:      4.2656:     -0.3766:      0.0000:    YES   
*:          12779:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CO2                                                                                                                                                                            :      6.4919:      7.2970:     11.0235:     -3.7265:      0.0001:    YES   
*:          12790:COC1=CC=C(C=C1)C=C(C#N)C#N                                                                                                                                                                                          :      5.2451:      9.0900:      9.6452:     -0.5552:      0.0001:    YES   
*:          12816:OC1=NC(=C2NC(=O)N(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                               :     12.3132:     19.8180:     17.4591:      2.3589:      0.0001:    YES   
*:          12833:[O-][N+](=O)C1=C(NC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                         :     11.5728:     14.4760:     16.6406:     -2.1646:      0.0001:    YES   
*:          12843:OC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                           :      3.1364:      7.9750:      7.3139:      0.6611:      0.0000:    YES   
*:          12866:O=CNC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                           :      4.2532:      9.0840:      8.5485:      0.5355:      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   
*:          12901:C[CH](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O                                                                                                                                                                                 :      7.8764:     11.3550:     12.5542:     -1.1992:      0.0001:    YES   
*:          12904:CC(=O)CN1C(=O)OC2=C(C=CC=C2)C1=O                                                                                                                                                                                    :      7.2615:      8.7010:     11.8743:     -3.1733:      0.0000:    YES   
*:          12907:OC(=O)C=CC(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                  :      9.1666:     18.5130:     13.9805:      4.5325:      0.0000:    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   
*:          12929:C(OC1=C2N=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                    :      9.0999:     11.4610:     13.9067:     -2.4457:      0.0001:    YES   
*:          12940:C1CC2=C3C1=CC=CC3=CC=C2                                                                                                                                                                                             :      1.8710:      3.5500:      5.9149:     -2.3649:      0.0000:    YES   
*:          12965:NC(=O)NC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                     :      7.9191:     11.6820:     12.6013:     -0.9193:      0.0000:    YES   
*:          12979:NC(=O)[CH](C#N)[CH]1CC(=O)OC2=C1C=CC=C2                                                                                                                                                                             :      8.4415:     14.5780:     13.1788:      1.3992:      0.0001:    YES   
*:          13009:C(N1C=NC2=C1N=CN=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.4976:      9.4660:     11.0298:     -1.5638:      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   
*:          13047:C(SC1=C2N=CNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                    :      7.9059:     10.7400:     12.5867:     -1.8467:      0.0001:    YES   
*:          13065:OC1=CC2=C3C(=CC=CC3=C1)CC2                                                                                                                                                                                          :      2.7679:      7.5320:      6.9065:      0.6255:      0.0000:    YES   
*:          13084:COC1=CC2=C(C=CC=C2)C=CC1=O                                                                                                                                                                                          :      2.4550:      7.0840:      6.5606:      0.5234:      0.0000:    YES   
*:          13086:OC1=C(C=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                        :      4.3932:     11.3490:      8.7033:      2.6457:      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   
*:          13113:OC(=O)C(=CC=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                     :      5.5758:     13.1170:     10.0108:      3.1062:      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   
*:          13168:O=C(NCC1=CC=CO1)C2=CC=CC=C2                                                                                                                                                                                         :      4.5961:      9.4070:      8.9276:      0.4794:      0.0000:    YES   
*:          13183:OS(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1                                                                                                                                                                                 :      7.1414:     12.3090:     11.7415:      0.5675:      0.0001:    YES   
*:          13198:CC(=O)NC1=CC=C(C=C1)C(=O)C=CC(O)=O                                                                                                                                                                                  :      8.2576:     16.5580:     12.9755:      3.5825:      0.0000:    YES   
*:          13199:COC1=CC=C(C=C1OC)C=C2SC(=O)NC2=O                                                                                                                                                                                    :      6.9048:      9.4380:     11.4800:     -2.0420:      0.0001:    YES   
*:          13203:COC1=C2N=C(C=C(O)C2=C(OC)C=C1)C(O)=O                                                                                                                                                                                :      9.2499:     17.2980:     14.0726:      3.2254:      0.0000:    YES   
*:          13233:OC(=O)[CH]1[CH]2O[CH](C=C2)[CH]1C(=O)NC3=NC=CC=N3                                                                                                                                                                   :     10.3039:     16.1610:     15.2378:      0.9232:      0.0001:    YES   
*:          13236:NC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=C1                                                                                                                                                                :     12.3883:     18.1650:     17.5422:      0.6228:      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   
*:          13253:CC1=C(NC2=C3C=NNC3=NC=N2)C=CC=C1                                                                                                                                                                                    :      9.2707:     13.3770:     14.0956:     -0.7186:      0.0001:    YES   
*:          13255:COC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                   :     10.1961:     14.6400:     15.1186:     -0.4786:      0.0001:    YES   
*:          13271:CC1=CC2=C(C=C1)C=C(C)C=C2                                                                                                                                                                                           :      0.8106:      3.1930:      4.7426:     -1.5496:      0.0000:    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   
*:          13306:O=C1NC(=O)[C]2(CCCC3=C2C=CC=C3)N1                                                                                                                                                                                   :      5.9936:      9.9630:     10.4726:     -0.5096:      0.0001:    YES   
*:          13318:CN(C)C(=S)SCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                :      6.2067:      7.7800:     10.7082:     -2.9282:      0.0001:    YES   
*:          13320:CC[CH]1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                :      8.5589:     11.9790:     13.3087:     -1.3297:      0.0001:    YES   
*:          13321:CCOC(=O)C1=C(O)N(N=C1)C2=CC=CC=C2                                                                                                                                                                                   :      8.2023:     13.9240:     12.9144:      1.0096:      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   
*:          13343:CCOC(=O)C[CH](C#N)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                         :      5.0744:     10.3890:      9.4564:      0.9326:      0.0001:    YES   
*:          13353:CCOC(=O)C1=C2N=C(O)C(=C2N=C1O)C(=O)OCC                                                                                                                                                                              :     10.5954:     14.6740:     15.5601:     -0.8861:      0.0001:    YES   
*:          13371:NC1=CC(=CC=C1)N=[N+]([O-])C2=CC=CC(=C2)N                                                                                                                                                                            :      6.5405:     18.8330:     11.0772:      7.7558:      0.0001:    YES   
*:          13374:CC1=NN=C(C)N1NC(=O)C2=C(C=CC=C2)C(O)=O                                                                                                                                                                              :     10.1598:     16.4870:     15.0785:      1.4085:      0.0001:    YES   
*:          13419:C[CH](C(O)=O)C(=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                 :      6.8772:     12.6990:     11.4495:      1.2495:      0.0000:    YES   
*:          13439:CCOC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                   :     14.3790:     21.0280:     19.7430:      1.2850:      0.0001:    YES   
*:          13469:CC1=CC2=C(C(=C1)C)C(=CN2)CC(O)=O                                                                                                                                                                                    :      6.0372:     11.0530:     10.5208:      0.5322:      0.0000:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                                                                      :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13478:CC(C)=C(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                    :      7.0225:     11.7100:     11.6101:      0.0999:      0.0000:    YES   
*:          13499:NC1=CC(=C(NC2=CC=CC=C2)C=C1)N                                                                                                                                                                                       :      7.5228:     12.8830:     12.1632:      0.7198:      0.0000:    YES   
*:          13532:C(NCC1=CC=CC=C1)C2=CC=CN2                                                                                                                                                                                           :      5.4021:      9.7380:      9.8187:     -0.0807:      0.0000:    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   
*:          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   
*:          13598:NC(=O)SCC(=O)NC1=CC=CC(=C1)NC(=O)CSC(N)=O                                                                                                                                                                           :     14.9674:     22.6480:     20.3935:      2.2545:      0.0001:    YES   
*:          13608:CN(C)C1=CC=C(C=C1)N=NC2=C(NC=N2)C(N)=O                                                                                                                                                                              :     11.4222:     16.1740:     16.4741:     -0.3001:      0.0001:    YES   
*:          13611:CC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                           :      1.4666:      5.0320:      5.4679:     -0.4359:      0.0000:    YES   
*:          13615:CCCC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                              :      0.9927:      5.6860:      4.9440:      0.7420:      0.0000:    YES   
*:          13640:CCC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                             :      2.5581:      4.8630:      6.6745:     -1.8115:      0.0000:    YES   
*:          13643:CC(=O)OC(C)(C)C(=S)C1=CC=CC=C1                                                                                                                                                                                      :      1.2414:      4.6740:      5.2190:     -0.5450:      0.0000:    YES   
*:          13672:CC(=O)CCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                        :      3.4841:      7.1940:      7.6983:     -0.5043:      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   
*:          13724:CC(C)=CC(C)=NC1=CC=CC=C1                                                                                                                                                                                            :      1.2465:      2.2820:      5.2245:     -2.9425:      0.0000:    YES   
*:          13730:O=C(C1CCNCC1)C2=CC=CC=C2                                                                                                                                                                                            :      3.3908:      8.6400:      7.5952:      1.0448:      0.0000:    YES   
*:          13732:O=C(N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                            :      2.0942:      7.9590:      6.1617:      1.7973:      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   
*:          13776:CCN(CC)C(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                      :      6.3477:     10.6600:     10.8640:     -0.2040:      0.0000:    YES   
*:          13815:CC1(COC(CC2=CC=CC=C2)OC1)[N+]([O-])=O                                                                                                                                                                               :      3.6390:      8.6180:      7.8696:      0.7484:      0.0001:    YES   
*:          13820:CCCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                :      2.8316:      6.3720:      6.9769:     -0.6049:      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   
*:          13834:COC1=C(C=CC=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                            :      4.0850:      9.9710:      8.3626:      1.6084:      0.0001:    YES   
*:          13846:CCC(CN)(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                         :      4.4104:      7.4670:      8.7224:     -1.2554:      0.0001:    YES   
*:          13857:NC(=O)C1(CCCC1)NC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                           :      7.1752:     13.1650:     11.7789:      1.3861:      0.0001:    YES   
*:          13858:C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C                                                                                                                                                                                      :      7.1879:      6.3680:     11.7929:     -5.4249:      0.0000:    YES   
*:          13875:NC1=CC(=NC(=N1)N)NC2=CC=C(CCO)C=C2                                                                                                                                                                                  :     10.8117:     16.8700:     15.7992:      1.0708:      0.0001:    YES   
*:          13888:C1CCC2=NC3=C(CCCC3)N=C2C1                                                                                                                                                                                           :      3.1580:      5.5830:      7.3378:     -1.7548:      0.0001:    YES   
*:          13891:CNC[CH](O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                                                                      :      8.2886:     12.6400:     13.0098:     -0.3698:      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   
*:          13916:O=S(=O)(NN=C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                     :      3.3471:      5.6880:      7.5468:     -1.8588:      0.0001:    YES   
*:          13947:S=C(NC1=CC=CC=C1)N2CCCCC2                                                                                                                                                                                           :      3.5059:      6.3640:      7.7223:     -1.3583:      0.0001:    YES   
*:          13983:C[CH](CC1=C(C)C=C(C)C=C1)C=O                                                                                                                                                                                        :      0.0793:      4.9280:      3.9341:      0.9939:      0.0000:    YES   
*:          13992:CCCCSCC(=O)C1=CC=CC=C1                                                                                                                                                                                              :      1.7576:      6.6110:      5.7896:      0.8214:      0.0000:    YES   
*:          14026:CCC1=CC=C(CCCC(O)=O)C=C1                                                                                                                                                                                            :      3.1953:      6.9430:      7.3790:     -0.4360:      0.0000:    YES   
*:          14042:CC(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                       :      2.9987:      6.8630:      7.1616:     -0.2986:      0.0000:    YES   
*:          14046:C=CCC(=O)OC[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                                    :      2.2168:      3.5440:      6.2972:     -2.7532:      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   
*:          14074:CC(C)COC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                      :      3.7617:      5.2870:      8.0052:     -2.7182:      0.0000:    YES   
*:          14094:COC1=CC(=C(CCCC(O)=O)C=C1)C                                                                                                                                                                                         :      4.3246:      8.2930:      8.6275:     -0.3345:      0.0000:    YES   
*:          14097:COC1=C(C=CC=C1)[CH]2OCC[CH](C)O2                                                                                                                                                                                    :      3.1341:      6.7260:      7.3114:     -0.5854:      0.0000:    YES   
*:          14121:CCOC1=C(OCC)C(=C(C=C1)C(C)=O)O                                                                                                                                                                                      :      5.0292:      8.1010:      9.4065:     -1.3055:      0.0000:    YES   
*:          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   
*:          14141:O[CH](CN1CCCC1)C2=CC=CC=C2                                                                                                                                                                                          :      3.6268:      9.9550:      7.8561:      2.0989:      0.0000:    YES   
*:          14163:CCN1CCO[CH](C1)C2=CC=CC=C2                                                                                                                                                                                          :      3.4541:      7.5720:      7.6651:     -0.0931:      0.0000:    YES   
*:          14192:CCCCN[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                        :      5.6046:      9.3320:     10.0425:     -0.7105:      0.0000:    YES   
*:          14197:CC[C]1([CH](C)CC=C)C(=O)NC=CC1=O                                                                                                                                                                                    :      3.5836:     10.4840:      7.8083:      2.6757:      0.0000:    YES   
*:          14202:COC1=CC2=C(C=C1OC)[CH](C)NCC2                                                                                                                                                                                       :      4.0659:      8.5170:      8.3415:      0.1755:      0.0000:    YES   
*:          14204:CCN1CCO[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                                        :      5.9881:     12.0080:     10.4666:      1.5414:      0.0001:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                                        :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14212:O=C(NCC1=CC=CO1)C2CCCCC2                                                                                                                                                                                            :      3.8416:      8.4440:      8.0935:      0.3505:      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   
*:          14267:COC1=CC(=CC(=C1OC)OC)C(=O)NCC(=O)NN                                                                                                                                                                                 :     11.1438:     16.6950:     16.1663:      0.5287:      0.0000:    YES   
*:          14282:CN1C(=O)N(C)C2=C(N=C(N2)N3CCCCC3)C1=O                                                                                                                                                                               :     11.5425:     13.5610:     16.6071:     -3.0461:      0.0001:    YES   
*:          14333:CCC[CH](C)C1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                                                  :      7.2015:     12.0780:     11.8080:      0.2700:      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   
*:          14383:CCC(C)(C)C1=CC=C(OC)C=C1                                                                                                                                                                                            :      1.0124:      2.9630:      4.9657:     -2.0027:      0.0000:    YES   
*:          14429:OC(=O)C=C(CCC1CCCCC1)C(O)=O                                                                                                                                                                                         :      4.1062:     11.1680:      8.3861:      2.7819:      0.0000:    YES   
*:          14444:CCOC(=O)[CH](S[CH](C(C)=O)C(=O)OCC)C(C)=O                                                                                                                                                                           :      4.5450:     14.4500:      8.8712:      5.5788:      0.0000:    YES   
*:          14474:CN(C)CCOC1=C(C)C=CC=C1C                                                                                                                                                                                             :      2.8756:      6.5920:      7.0256:     -0.4336:      0.0000:    YES   
*:          14481:CCCCNC[CH](O)C1=CC=CC=C1                                                                                                                                                                                            :      4.7064:      9.8150:      9.0495:      0.7655:      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   
*:          14530:CCCCN1C=NC2=C1N=C(N)N=C2SC(C)C                                                                                                                                                                                      :      7.4098:      7.6060:     12.0382:     -4.4322:      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   
*:          14574:CCN(CC)CCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                        :     10.4371:     15.6330:     15.3851:      0.2479:      0.0001:    YES   
*:          14587:OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C(=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                 :     18.7323:     17.0970:     24.5556:     -7.4586:      0.0001:    YES   
*:          14601:C[CH](CCC=C(C)C)CC=CC(O)=O                                                                                                                                                                                          :      1.6576:      5.3440:      5.6791:     -0.3351:      0.0000:    YES   
*:          14608:C=CCOCCC(OCC=C)OCC=C                                                                                                                                                                                                :      2.8527:      5.6270:      7.0003:     -1.3733:      0.0000:    YES   
*:          14612:OC(=O)CCCCCCCCC=CC(O)=O                                                                                                                                                                                             :      3.6603:     10.6110:      7.8930:      2.7180:      0.0000:    YES   
*:          14613:CCOC(=O)C(=CCC(C)C)C(=O)OCC                                                                                                                                                                                         :      3.2850:      6.0480:      7.4782:     -1.4302:      0.0000:    YES   
*:          14621:CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C                                                                                                                                                                                   :      2.4037:      5.3130:      6.5039:     -1.1909:      0.0001:    YES   
*:          14650:CCCCN(CCCC)C(=O)C=CC(O)=O                                                                                                                                                                                           :      5.3862:     12.1380:      9.8011:      2.3369:      0.0000:    YES   
*:          14656:CCOC(=O)O[CH](C)CNC(=O)[CH](C)OC(=O)OCC                                                                                                                                                                             :     11.0974:     10.2930:     16.1150:     -5.8220:      0.0000:    YES   
*:          14657:CC1=CSC=[N+]1CCC2CCCCC2                                                                                                                                                                                             :      7.8966:      9.5390:     12.5765:     -3.0375:      0.0000:    YES   
*:          14707:OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                                                               :     19.2464:     21.3500:     25.1240:     -3.7740:      0.0001:    YES   
*:          14742:C[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                           :      1.6650:      3.9000:      5.6872:     -1.7872:      0.0000:    YES   
*:          14748:C[CH](CCOCC=O)CCC=C(C)C                                                                                                                                                                                             :      0.2020:      4.1260:      4.0698:      0.0562:      0.0000:    YES   
*:          14751:CCOC(=O)[CH](C(C)C)C(=O)CC(C)C                                                                                                                                                                                      :      1.3294:      6.0670:      5.3162:      0.7508:      0.0000:    YES   
*:          14787:CC1(C)OC[CH](O1)[CH](O)[CH](O)[CH]2COC(C)(C)O2                                                                                                                                                                      :      9.6852:     13.8830:     14.5538:     -0.6708:      0.0001:    YES   
*:          14793:CN[CH](C[CH](C)CC(C)(C)C)C#C                                                                                                                                                                                        :      0.9743:      4.4560:      4.9236:     -0.4676:      0.0001:    YES   
*:          14841:CCN(CC)CCOC(=O)N1CCCCC1                                                                                                                                                                                             :      4.3059:      9.6420:      8.6068:      1.0352:      0.0000:    YES   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                                                              :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14854:CC(C)NC1=NC(=NC(=N1)NC(C)C)NC(C)C                                                                                                                                                                                   :     10.0960:     10.9590:     15.0079:     -4.0489:      0.0001:    YES   
*:          14881:CCCCCC(CCCCC)C(O)=O                                                                                                                                                                                                 :      1.2957:      5.0310:      5.2790:     -0.2480:      0.0000:    YES   
*:          14961:CCCN1CCN(CCCCO)C[CH]1C                                                                                                                                                                                              :      4.6495:     11.6740:      8.9867:      2.6873:      0.0000:    YES   
*:          15004:CCCCCCCCN(CC)CC                                                                                                                                                                                                     :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15008:CCCCCCCCCCCNC                                                                                                                                                                                                       :      1.2654:      3.5480:      5.2454:     -1.6974:      0.0000:    YES   
*:          15009:CCCCN(CCCC)CCCC                                                                                                                                                                                                     :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15012:CCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                           :      7.9294:     15.5470:     12.6127:      2.9343:      0.0000:    YES   
*:          15028:C[N+](C)(C)CCC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                               :     20.7902:     14.1300:     26.8307:    -12.7007:      0.0001:    YES   
*:          15042:[O-][N+](=O)C1=CC=C2C(=C1)OC3=C2C=C(C=C3)[N+]([O-])=O                                                                                                                                                               :      7.2624:      9.1940:     11.8753:     -2.6813:      0.0001:    YES   
*:          15044:OC1=C2N=CC=CC2=NC3=C(C(=C(C(=C13)O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                      :     12.1651:     19.8120:     17.2954:      2.5166:      0.0001:    YES   
*:          15068:[O-][N+](=O)C1=CC(=C(OC2=C(C=CC=C2)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                                   :      7.6874:     11.1400:     12.3452:     -1.2052:      0.0001:    YES   
*:          15075:N#CC(=CC=CC1=CC=CC=C1)C#N                                                                                                                                                                                           :      4.2669:      7.7620:      8.5637:     -0.8017:      0.0001:    YES   
*:          15104:[O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                         :      7.1816:     11.4110:     11.7860:     -0.3750:      0.0001:    YES   
*:          15112:N#CC1(C#N)[CH]2CC[CH](C=C2)C1(C#N)C#N                                                                                                                                                                               :      8.3135:     14.5670:     13.0374:      1.5296:      0.0002:    YES   
*:          15114:OC(=O)C1=C(SC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                               :      9.6096:     15.0430:     14.4703:      0.5727:      0.0001:    YES   
*:          15170:N1C2=CC=CC=C2SC3=C1C=CC=C3                                                                                                                                                                                          :      3.4348:      7.5560:      7.6438:     -0.0878:      0.0001:    YES   
*:          15195:[O-][N+](=O)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                              :      7.7553:     14.0770:     12.4203:      1.6567:      0.0001:    YES   
*:          15204:N#C[CH](C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                     :      2.9775:      9.5830:      7.1382:      2.4448:      0.0001:    YES   
*:          15215:OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                   :      5.3046:      9.5290:      9.7110:     -0.1820:      0.0000:    YES   
*:          15216:NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                                          :      5.6978:      9.6330:     10.1456:     -0.5126:      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   
*:          15219:O=C(CC(=O)C1=CC=CN=C1)C2=CC=CN=C2                                                                                                                                                                                   :      5.0607:     14.6500:      9.4412:      5.2088:      0.0000:    YES   
*:          15258:[O-][N+](=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                           :      8.4499:     12.1260:     13.1882:     -1.0622:      0.0001:    YES   
*:          15303:OC1=C(C=CC=C1)C(=O)CC(=O)C2=CC=CS2                                                                                                                                                                                  :      4.3063:     10.0320:      8.6073:      1.4247:      0.0001:    YES   
*:          15312:CC1=C(SCC(O)=O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                               :      6.9732:     15.0860:     11.5556:      3.5304:      0.0001:    YES   
*:          15321:CC1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                                                        :      4.2550:      6.5090:      8.5506:     -2.0416:      0.0001:    YES   
*:          15328:OC1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                                                        :      2.8600:      7.9910:      7.0083:      0.9827:      0.0000:    YES   
*:          15382:CC1=CC=C2C=CC=CC2=C1CSC#N                                                                                                                                                                                           :      4.1265:      6.4190:      8.4085:     -1.9895:      0.0001:    YES   
*:          15394:[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1                                                                                                                                                                         :      9.0742:     12.3590:     13.8783:     -1.5193:      0.0001:    YES   
*:          15403:NC(=S)NN=C1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                    :      5.2426:      8.7900:      9.6424:     -0.8524:      0.0001:    YES   
*:          15412:CC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      1.0023:      3.3400:      4.9545:     -1.6145:      0.0000:    YES   
*:          15418:CC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                        :      3.2778:      4.7900:      7.4703:     -2.6803:      0.0000:    YES   
*:          15458:CC1=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=CC=C1                                                                                                                                                                   :      5.6094:      8.9960:     10.0479:     -1.0519:      0.0001:    YES   
*:          15488:CC1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                         :      5.7883:     11.6310:     10.2456:      1.3854:      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   
*:          15522:OC1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                         :      3.2230:      8.5720:      7.4096:      1.1624:      0.0000:    YES   
*:          15524:OC1=CC=C(CC2=C(O)C=CC=C2)C=C1                                                                                                                                                                                       :      4.1395:     11.2840:      8.4229:      2.8611:      0.0000:    YES   
*:          15535:CC(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                    :      3.5659:     11.1530:      7.7887:      3.3643:      0.0000:    YES   
*:          15539:CC1=CC(=O)OC2=C1C=CC(=C2)OCC=C                                                                                                                                                                                      :      5.5019:      6.0730:      9.9290:     -3.8560:      0.0000:    YES   
*:          15583:CN1COC2=C(C1)C=CC3=C2C=CC=C3                                                                                                                                                                                        :      4.3862:      6.9470:      8.6956:     -1.7486:      0.0001:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                                        :      6.9646:      8.4610:     11.5461:     -3.0851:      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   
*:          15609:CC(=O)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                   :      5.4041:     10.5750:      9.8209:      0.7541:      0.0000:    YES   
*:          15617:CCOC(=O)C1=CN=C2C=CC(=CC2=C1O)OC                                                                                                                                                                                    :      7.5734:     10.3410:     12.2191:     -1.8781:      0.0000:    YES   
*:          15623:CSCC[CH](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O                                                                                                                                                                              :      8.6285:     13.2030:     13.3856:     -0.1826:      0.0001:    YES   
*:          15666:CN1C=NC2=C(N=CN=C12)N(C)C3=CC=CC=C3                                                                                                                                                                                 :      9.3743:     10.7720:     14.2101:     -3.4381:      0.0001:    YES   
*:          15673:CC(=O)NC1=NC(=NC(=N1)NC(C)=O)C2=CC=CC=C2                                                                                                                                                                            :     11.3521:     12.1650:     16.3966:     -4.2316:      0.0001:    YES   
*:          15703:O[CH](CNC1=CC=CC=N1)C2=CC=CC=C2                                                                                                                                                                                     :      5.7649:     13.6700:     10.2198:      3.4502:      0.0001:    YES   
*:          15710:COC1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                                                                 :     10.5566:     15.3090:     15.5172:     -0.2082:      0.0000:    YES   
*:          15711:CN1C(=O)NC(=O)C(=C1C)CC2=CC=CC=C2                                                                                                                                                                                   :      7.2170:     10.4240:     11.8251:     -1.4011:      0.0001:    YES   
*:          15759:CC(C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                         :      3.4136:      7.4270:      7.6204:     -0.1934:      0.0000:    YES   
*:          15789:O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4                                                                                                                                                                 :      7.9938:     15.4100:     12.6839:      2.7261:      0.0002:    YES   
*:          15834:CCOC(=O)[CH](NC(C)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                               :      6.2087:     12.6860:     10.7105:      1.9755:      0.0000:    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   
*:          15875:C1C[CH](CC=C1)C=NNC2=CC=CC=C2                                                                                                                                                                                       :      3.2395:      4.9670:      7.4278:     -2.4608:      0.0000:    YES   
*:          15876:CN1CC[CH](C1)C2=CNC3=C2C=CC=C3                                                                                                                                                                                      :      6.2914:      9.4240:     10.8018:     -1.3778:      0.0001:    YES   
*:          15884:CCOC(=O)NN=C1CCCC2=C1C=CC=C2                                                                                                                                                                                        :      4.5401:      8.0120:      8.8657:     -0.8537:      0.0000:    YES   
*:          15887:CCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                   :      7.3219:     11.0750:     11.9411:     -0.8661:      0.0001:    YES   
*:          15903:OS(=O)(=O)CCC(=O)N1CCN=C1CC2=CC=CC=C2                                                                                                                                                                               :      7.7459:     16.4190:     12.4098:      4.0092:      0.0001:    YES   
*:          15905:CCOC(=O)CNCCC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                          :      6.7752:     12.1350:     11.3367:      0.7983:      0.0001:    YES   
*:          15933:CCC1=C(NC2=CC=C(C)C=C2)N=C(N)N=C1S                                                                                                                                                                                  :      7.9557:      8.3620:     12.6418:     -4.2798:      0.0001:    YES   
*:          15957:O=C(CC1=CC=CC=C1)OC[CH]2CCCO2                                                                                                                                                                                       :      2.9345:      7.6680:      7.0906:      0.5774:      0.0000:    YES   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                                                                    :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          15990:CCOC(=O)CCC1(C)OC2=CC=CC=C2O1                                                                                                                                                                                       :      4.4430:      7.3340:      8.7584:     -1.4244:      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   
*:          16019:O=C(NC1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                           :      2.8793:      8.0540:      7.0296:      1.0244:      0.0000:    YES   
*:          16020:CCC[C](C)(C#N)C1=CC=C(OC)C=C1                                                                                                                                                                                       :      3.1342:      6.3440:      7.3114:     -0.9674:      0.0001:    YES   
*:          16038:O[CH]1CC2=CC=CC=C2[CH]1N3CCOCC3                                                                                                                                                                                     :      3.7992:     12.3210:      8.0466:      4.2744:      0.0001:    YES   
*:          16041:OC(=O)[CH](N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                     :      3.5767:      9.3460:      7.8007:      1.5453:      0.0001:    YES   
*:          16065:COC1=CC=C(C=CC(=O)NC[CH](C)O)C=C1                                                                                                                                                                                   :      6.2697:     14.6560:     10.7778:      3.8782:      0.0000:    YES   
*:          16086:CSCC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                 :      9.0398:     13.7080:     13.8403:     -0.1323:      0.0001:    YES   
*:          16110:CCNC1=NC2=C(C=N1)N=C(C(=O)OCC)C(=O)N2CC                                                                                                                                                                             :     11.8038:     11.8010:     16.8959:     -5.0949:      0.0001:    YES   
*:          16115:CC1=CC2=C(CCCC2(C)C)C=C1                                                                                                                                                                                            :     -0.0017:      2.0030:      3.8447:     -1.8417:      0.0000:    YES   
*:          16152:CCCCOC(=O)[CH]1CCC2=C(C1)C(=NC(=N2)O)O                                                                                                                                                                              :      7.8931:     15.7770:     12.5726:      3.2044:      0.0001:    YES   
*:          16167:CC(C)SC1=C2N=CN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                :      6.9071:     10.8890:     11.4825:     -0.5935:      0.0001:    YES   
*:          16203:CCOC(=O)C1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                       :      1.6654:      3.9240:      5.6877:     -1.7637:      0.0000:    YES   
*:          16204:CC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                        :      2.2158:      5.2530:      6.2961:     -1.0431:      0.0000:    YES   
*:          16231:CC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                          :      1.9938:      5.2530:      6.0508:     -0.7978:      0.0000:    YES   
*:          16233:C[CH]1C[CH](C)O[CH](CC2=CC=CC=C2)O1                                                                                                                                                                                 :      3.5805:      5.2530:      7.8049:     -2.5519:      0.0000:    YES   
*:          16252:CC(=O)C=CC1=C(C)CCC(=O)C1(C)C                                                                                                                                                                                       :      1.9453:      7.1780:      5.9971:      1.1809:      0.0000:    YES   
*:          16255:CC[CH](CC1=CC=C(OC)C=C1)C(C)=O                                                                                                                                                                                      :      1.5857:      6.2560:      5.5995:      0.6565:      0.0000:    YES   
*:          16256:CC(C)C1=CC=C(C=C1)C2OCCCO2                                                                                                                                                                                          :      1.8428:      5.3330:      5.8838:     -0.5508:      0.0000:    YES   
*:          16269:CC(C)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                     :      3.4430:      5.6270:      7.6528:     -2.0258:      0.0000:    YES   
*:          16272:CCCCOC(=O)[CH](O)C1=CC=C(C)C=C1                                                                                                                                                                                     :      3.6157:      5.2440:      7.8438:     -2.5998:      0.0000:    YES   
*:          16298:O=COCCCOCCCOC1=CC=CC=C1                                                                                                                                                                                             :      1.5075:      7.4230:      5.5131:      1.9099:      0.0000:    YES   
*:          16309:COC1=CC=C(C=C1OC)[CH]2OCC[CH](C)O2                                                                                                                                                                                  :      3.6296:      7.9550:      7.8592:      0.0958:      0.0000:    YES   
*:          16313:COC1=C(OC)C=C(CC(=O)OC(C)C)C=C1                                                                                                                                                                                     :      4.1130:      7.0590:      8.3936:     -1.3346:      0.0000:    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   
*:          16387:OC1=CC(=C(O)C=C1)CNC2CCCCC2                                                                                                                                                                                         :      6.4927:     13.5780:     11.0244:      2.5536:      0.0000:    YES   
*:          16407:CCCCS(=O)(=O)NC1=CC=C(C=C1)C(=O)OCC                                                                                                                                                                                 :      8.3568:      7.6330:     13.0852:     -5.4522:      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   
*:          16468:CCN(CC)CCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                         :      6.1941:     10.5970:     10.6943:     -0.0973:      0.0000:    YES   
*:          16496:CC1=CC(=NC(=N1)N2CCOCC2)N3CCOCC3                                                                                                                                                                                    :      7.7621:      9.8660:     12.4277:     -2.5617:      0.0001:    YES   
*:          16505:CC[C](C)(O)CCCC1=CC=CC=C1                                                                                                                                                                                           :      1.6410:      5.9240:      5.6607:      0.2633:      0.0000:    YES   
*:          16507:CC(=O)C=C[CH]1C(=CCCC1(C)C)C                                                                                                                                                                                        :      0.3651:      3.7420:      4.2501:     -0.5081:      0.0000:    YES   
*:          16508:C[CH]1C=C(C)C[CH](C=CC(C)=O)[CH]1C                                                                                                                                                                                  :      0.0016:      3.7420:      3.8482:     -0.1062:      0.0000:    YES   
*:          16513:CC[CH](C)C1=C(OC[CH](C)O)C=CC=C1                                                                                                                                                                                    :      2.9576:      7.2760:      7.1162:      0.1598:      0.0000:    YES   
*:          16515:CC(C)=C[CH]1[CH](C(=O)OCC=C)C1(C)C                                                                                                                                                                                  :      1.8390:      2.9910:      5.8796:     -2.8886:      0.0000:    YES   
*:          16589:CCCC[CH](CC)CNC1=C2C=NNC2=NC=N1                                                                                                                                                                                     :      7.6054:     11.9590:     12.2546:     -0.2956:      0.0001:    YES   
*:          16592:CCN(CC)C(=O)[CH]1CCC2=C(C1)C(=NC(=N2)N)N                                                                                                                                                                            :      9.2104:     14.8010:     14.0289:      0.7721:      0.0001:    YES   
*:          16604:CCN(CC)CCCNC1=CC=CC=C1                                                                                                                                                                                              :      4.7056:      8.1910:      9.0487:     -0.8577:      0.0000:    YES   
*:          16616:CCN(CC)CCNS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                   :      4.9947:      8.9240:      9.3683:     -0.4443:      0.0001:    YES   
*:          16624:CCCCNC1=NC(=C2N=CNC2=N1)NCCCC                                                                                                                                                                                       :     11.1350:     11.6350:     16.1566:     -4.5216:      0.0001:    YES   
*:          16629:O=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                               :     -0.4227:      3.7850:      3.3792:      0.4058:      0.0000:    YES   
*:          16636:C[CH]1CC=CC[CH]1C2OCC(C)(C)CO2                                                                                                                                                                                      :      0.8099:      3.8330:      4.7419:     -0.9089:      0.0000:    YES   
*:          16641:CCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                         :      3.6511:      4.9430:      7.8829:     -2.9399:      0.0001:    YES   
*:          16655:CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C                                                                                                                                                                                    :      6.3880:     13.5440:     10.9087:      2.6353:      0.0000:    YES   
*:          16658:ON=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                              :      1.1871:      4.5880:      5.1588:     -0.5708:      0.0001:    YES   
*:          16670:O=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                             :      4.6722:      8.2360:      9.0117:     -0.7757:      0.0000:    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   
*:          16726:CCCC(=O)OC1CCC(CC1)C(C)C                                                                                                                                                                                            :      1.4229:      2.8830:      5.4196:     -2.5366:      0.0000:    YES   
*:          16731:CC(C)[CH]1O[CH]2OCCC[CH]2[CH](O1)C(C)C                                                                                                                                                                              :      2.5147:      6.7300:      6.6265:      0.1035:      0.0001:    YES   
*:          16732:CCC[CH]1O[CH](CCC)[CH]2CCCO[CH]2O1                                                                                                                                                                                  :      2.0160:      6.7300:      6.0752:      0.6548:      0.0001:    YES   
*:          16754:OC(=O)CCCCCCCCCCS(=O)(=O)CC(O)=O                                                                                                                                                                                    :      6.4597:     14.3550:     10.9879:      3.3671:      0.0000:    YES   
*:          16777:CCCCCCCC(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                                                      :      4.3987:     10.3310:      8.7094:      1.6216:      0.0000:    YES   
*:          16780:CCOC(=O)C[N+]1(CCCCC1)CC(=O)OCC                                                                                                                                                                                     :      9.9601:     14.9670:     14.8577:      0.1093:      0.0000:    YES   
*:          16785:N=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                             :      4.6673:      9.4280:      9.0063:      0.4217:      0.0000:    YES   
*:          16800:CC(C)CCC[CH](C)CCCC(C)=O                                                                                                                                                                                            :     -1.5873:      3.0740:      2.0917:      0.9823:      0.0000:    YES   
*:          16829:CCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                               :     -0.2501:      3.4210:      3.5700:     -0.1490:      0.0000:    YES   
*:          16842:CCCCCCC[C]1(C)OCC[CH](C)O1                                                                                                                                                                                          :      1.0790:      3.4210:      5.0394:     -1.6184:      0.0000:    YES   
*:          16867:CCCCCN(CCCCC)C(=O)[CH](C)O                                                                                                                                                                                          :      3.6732:      6.9670:      7.9073:     -0.9403:      0.0000:    YES   
*:          16876:COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C                                                                                                                                                                                     :      8.4255:     16.1310:     13.1612:      2.9698:      0.0000:    YES   
*:          16891:CCCCCCCCCCSC(NC)=NC                                                                                                                                                                                                 :      3.2868:      6.8240:      7.4802:     -0.6562:      0.0000:    YES   
*:          16917:CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC                                                                                                                                                                                    :     13.8457:     20.8390:     19.1533:      1.6857:      0.0000:    YES   
*:          16928:O=C1C=CC(=O)N1C2=NC(=CC=C2)N3C(=O)C=CC3=O                                                                                                                                                                           :      9.7899:     18.7880:     14.6695:      4.1185:      0.0001:    YES   
*:          16938:OC1=C(C=C(C=C1)[N+]([O-])=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                       :      6.4754:     13.9280:     11.0052:      2.9228:      0.0001:    YES   
*:          16951:O=C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                       :      1.4357:      6.1690:      5.4337:      0.7353:      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   
*:          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   
*:          17078:CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2                                                                                                                                                                                   :      3.6372:      7.7010:      7.8675:     -0.1665:      0.0001:    YES   
*:          17088:OC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1                                                                                                                                                                                     :      4.0263:      8.4720:      8.2977:      0.1743:      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   
*:          17124:OC1=C(O)C=C(C=C1)C(=O)C(=O)C2=CC(=C(O)C=C2)O                                                                                                                                                                        :     11.2799:     24.0430:     16.3168:      7.7262:      0.0001:    YES   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                                                                                      :      2.9271:      7.1670:      7.0825:      0.0845:      0.0001:    YES   
*:          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   
*:          17194:COC1=CC=C(C=C1S(O)(=O)=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                          :      9.9058:     15.1000:     14.7977:      0.3023:      0.0001:    YES   
*:          17196:CC(=O)OC1=CC=C2C(=C1C)OC(=O)C3=C2OC(=N3)C                                                                                                                                                                           :      9.1248:     10.0680:     13.9343:     -3.8663:      0.0001:    YES   
*:          17208:[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC3=C(OCO3)C=C2                                                                                                                                                            :     11.3130:     12.3790:     16.3534:     -3.9744:      0.0001:    YES   
*:          17215:C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2                                                                                                                                                                                      :      2.6028:      4.4150:      6.7240:     -2.3090:      0.0000:    YES   
*:          17250:O[C]1(CC2=CC=CC=N2)C(=O)NC3=C1C=CC=C3                                                                                                                                                                               :      6.5291:     13.3050:     11.0646:      2.2404:      0.0001:    YES   
*:          17281:CN1C2=C(NC(=S)C3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                  :      5.0023:      8.4070:      9.3767:     -0.9697:      0.0001:    YES   
*:          17299:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(O)=O)C=NC2=N1)O                                                                                                                                                                      :     16.2131:     22.5950:     21.7706:      0.8244:      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   
*:          17307:O1[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                 :      2.5519:      6.1060:      6.6677:     -0.5617:      0.0001:    YES   
*:          17310:O=C1CCCC2=CC=C3C=CC=CC3=C12                                                                                                                                                                                         :      1.7145:      6.2080:      5.7420:      0.4660:      0.0001:    YES   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                     :      3.7724:      4.8480:      8.0170:     -3.1690:      0.0000:    YES   
*:          17388:CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      4.3018:      7.4980:      8.6023:     -1.1043:      0.0000:    YES   
*:          17410:ON=C([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      5.4152:     11.8540:      9.8332:      2.0208:      0.0001:    YES   
*:          17472:OC1=C2N=CN(CC3=CC=CC=C3)C2=NC(=N1)N4CC4                                                                                                                                                                             :     11.0792:     12.0530:     16.0949:     -4.0419:      0.0001:    YES   
*:          17482:CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      0.8562:      3.1960:      4.7931:     -1.5971:      0.0000:    YES   
*:          17498:CC(C)(C)C1=NN=C2[CH]1C(=O)C3=CC=CC=C23                                                                                                                                                                              :      3.8962:      6.2800:      8.1539:     -1.8739:      0.0001:    YES   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17502:CC(C)(C1=CC=CN=C1)C(=O)C2=CC=CN=C2                                                                                                                                                                                  :      4.5961:     11.6220:      8.9276:      2.6944:      0.0001:    YES   
*:          17537:CN(NS(=O)(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                           :      7.5624:     11.6060:     12.2070:     -0.6010:      0.0001:    YES   
*:          17543:NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                             :     15.2009:     23.4720:     20.6516:      2.8204:      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   
*:          17648:CC(=O)OC1=C2CC=CCC2=C(OC(C)=O)C=C1                                                                                                                                                                                  :      5.9919:      6.1880:     10.4707:     -4.2827:      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   
*:          17679:CC1=C[N+](=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                     :      7.7420:     11.3570:     12.4055:     -1.0485:      0.0000:    YES   
*:          17727:CS(=O)(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                :      6.6284:      7.5200:     11.1744:     -3.6544:      0.0001:    YES   
*:          17729:CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                              :      6.0502:      5.2780:     10.5352:     -5.2572:      0.0001:    YES   
*:          17739:COC1=CC(=CC=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                :     10.9333:     18.9100:     15.9337:      2.9763:      0.0000:    YES   
*:          17781:CC1=C(C=CC(=C1)N)N=NC2=C(C)C(=CC=C2)S(O)(=O)=O                                                                                                                                                                      :     10.1583:     14.5290:     15.0769:     -0.5479:      0.0001:    YES   
*:          17782:CC1=CC(=C(C=C1)N=NC2=C(C)C=C(N)C=C2)S(O)(=O)=O                                                                                                                                                                      :     10.0712:     14.5290:     14.9805:     -0.4515:      0.0001:    YES   
*:          17816:NC1=NC2=C(N=CN2)C(=N1)SCCCC3=CC=CC=C3                                                                                                                                                                               :      9.0138:     10.3960:     13.8116:     -3.4156:      0.0001:    YES   
*:          17819:C(CSSCCNC1=C2N=CNC2=NC=N1)NC3=C4N=CNC4=NC=N3                                                                                                                                                                        :     20.7181:     26.0290:     26.7511:     -0.7221:      0.0002:    YES   
*:          17825:C(NNCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      5.1428:      9.3440:      9.5320:     -0.1880:      0.0000:    YES   
*:          17855:CCC1(CCOC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                :      6.7097:     10.9320:     11.2642:     -0.3322:      0.0001:    YES   
*:          17870:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C#N                                                                                                                                                                            :     11.1731:     13.7720:     16.1987:     -2.4267:      0.0001:    YES   
*:          17872:NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(N)(=O)=O)C=C1                                                                                                                                                                  :      9.9610:     13.9510:     14.8587:     -0.9077:      0.0001:    YES   
*:          17890:CN1C=NC(=C1S(=O)(=O)NC2=CC=CC=C2)N(C(C)=O)C(C)=O                                                                                                                                                                    :     13.3017:     12.7210:     18.5519:     -5.8309:      0.0001:    YES   
*:          17893:NC(=N)NN=C(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                :     14.5464:     22.2680:     19.9280:      2.3400:      0.0001:    YES   
*:          17912:OC(=O)CCC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                    :      3.2013:     10.0380:      7.3856:      2.6524:      0.0000:    YES   
*:          17935:CCOC(=O)[CH](C(=O)C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                              :      5.0806:      9.6270:      9.4633:      0.1637:      0.0000:    YES   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                                                                :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    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   
*:          17995:CCOC(=O)[CH](NC(C)=O)C(C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                 :     11.2003:     16.1920:     16.2288:     -0.0368:      0.0001:    YES   
*:          18073:CC(C)=CC(=O)O[CH]1CC(=O)C(=C1C)CC=C                                                                                                                                                                                 :      3.4657:      6.7450:      7.6780:     -0.9330:      0.0000:    YES   
*:          18078:CCOC(=O)[CH](CCC1=CC=CC=C1)C(C)=O                                                                                                                                                                                   :      1.9596:      7.6520:      6.0129:      1.6391:      0.0000:    YES   
*:          18080:CC(C)OC1=C(CC(C)=C)C=C2OCOC2=C1                                                                                                                                                                                     :      3.2864:      5.8300:      7.4797:     -1.6497:      0.0000:    YES   
*:          18084:CCCCOC1=C2OCOC2=CC(=C1)C=CC                                                                                                                                                                                         :      2.9386:      6.1570:      7.0952:     -0.9382:      0.0000:    YES   
*:          18138:COC1=CC=C(C=C1)[CH]2CC(=CC[CH]2N)C                                                                                                                                                                                  :      2.7464:      7.0420:      6.8827:      0.1593:      0.0000:    YES   
*:          18164:CCCCOC1=CC=C(CN2CCOC2=O)C=C1                                                                                                                                                                                        :      4.4559:      9.0270:      8.7726:      0.2544:      0.0000:    YES   
*:          18173:CC(C)C1=CC=C(C=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                         :      3.1441:      8.4520:      7.3224:      1.1296:      0.0001:    YES   
*:          18176:COC1=CC(=CC(=C1OC)OC)[CH]2NC(=O)C(C)(C)O2                                                                                                                                                                           :      7.8398:     12.4010:     12.5137:     -0.1127:      0.0001:    YES   
*:          18184:COC1=CC=C(C=C1)C=N[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O                                                                                                                                                                :     10.9761:     16.0780:     15.9809:      0.0971:      0.0001:    YES   
*:          18187:C[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C#N                                                                                                                                                            :     10.9680:     10.6970:     15.9720:     -5.2750:      0.0001:    YES   
*:          18217:CC(C)C1=C2[CH](C)CCC2=C(C)C=C1                                                                                                                                                                                      :     -0.3443:      1.9630:      3.4658:     -1.5028:      0.0000:    YES   
*:          18234:CC(C)C1=CC(=C(C)C=C1O)NC(=S)NCC=C                                                                                                                                                                                   :      5.4772:     10.2510:      9.9017:      0.3493:      0.0001:    YES   
*:          18272:CCCCCCCC(=O)C1=CC=CC=C1                                                                                                                                                                                             :      0.4214:      4.2700:      4.3124:     -0.0424:      0.0000:    YES   
*:          18302:CC(C)C(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                    :      2.3503:      3.6110:      6.4449:     -2.8339:      0.0000:    YES   
*:          18303:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                      :      2.4088:      3.6110:      6.5095:     -2.8985:      0.0000:    YES   
*:          18307:C[CH]1C[CH](C)O[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                                :      3.4345:      5.1300:      7.6434:     -2.5134:      0.0000:    YES   
*:          18323:CCC[CH](C)COC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                     :      1.3540:      3.8010:      5.3434:     -1.5424:      0.0000:    YES   
*:          18326:CCC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                       :      2.0697:      5.1300:      6.1347:     -1.0047:      0.0000:    YES   
*:          18343:CCCCCCC1=CC(=C(O)C=C1O)C(C)=O                                                                                                                                                                                       :      4.2565:      9.2160:      8.5522:      0.6638:      0.0000:    YES   
*:          18364:CCCCO[CH](C)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                                    :      5.2369:      7.8330:      9.6361:     -1.8031:      0.0000:    YES   
*:          18368:COC1=CC=C(C=C1OC)C2OCC(C)(C)CO2                                                                                                                                                                                     :      3.0430:      7.8330:      7.2106:      0.6224:      0.0000:    YES   
*:          18398:CC[CH](C)NC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                   :      3.1656:      7.6560:      7.3461:      0.3099:      0.0000:    YES   
*:          18403:C1CCN(CC1)CCOCC2=CC=CC=C2                                                                                                                                                                                           :      2.8907:      7.3250:      7.0423:      0.2827:      0.0000:    YES   
*:          18410:CCC[CH](C)NC(=O)C1=CC=C(OCC)C=C1                                                                                                                                                                                    :      4.2790:      8.9240:      8.5771:      0.3469:      0.0000:    YES   
*:          18422:CCC[C]1(C)NCCO[C]1(O)C2=CC=CC=C2                                                                                                                                                                                    :      5.1169:     11.9830:      9.5034:      2.4796:      0.0001:    YES   
*:          18433:COC1=CC=C(C=C1)[CH]2C[C](C)(O)[CH](O)C[CH]2N                                                                                                                                                                        :      6.6255:     12.9320:     11.1712:      1.7608:      0.0001:    YES   
*:          18450:CCOC(=O)COC1=CC(=CC=C1)N(CCO)CCO                                                                                                                                                                                    :      6.5928:     12.5730:     11.1351:      1.4379:      0.0000:    YES   
*:          18452:CCOC(=O)[C]1(CCCC[C]1(O)C#N)CCOC(C)=O                                                                                                                                                                               :      6.1136:      9.7500:     10.6053:     -0.8553:      0.0001:    YES   
*:          18461:CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCN2CCCC2                                                                                                                                                                             :     11.1510:     13.2570:     16.1743:     -2.9173:      0.0001:    YES   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                 :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18516:C1CCN(CC1)C2=CC=NC(=N2)N3CCCCC3                                                                                                                                                                                     :      6.9306:      5.5540:     11.5085:     -5.9545:      0.0001:    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   
*:          18574:CN(C)CC1=CC(=C(O)C(=C1)C)C(C)(C)C                                                                                                                                                                                   :      4.7519:      9.0580:      9.0999:     -0.0419:      0.0000:    YES   
*:          18598:CCN(CC)CCCNC(=O)C1=C(O)C=C(N)C=C1                                                                                                                                                                                   :     10.4286:     15.4600:     15.3757:      0.0843:      0.0000:    YES   
*:          18606:CCCCCCNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                               :     12.1616:     12.9430:     17.2915:     -4.3485:      0.0001:    YES   
*:          18625:CC(=O)NCCSC(=O)CCCCC(=O)SCCNC(C)=O                                                                                                                                                                                  :      9.3421:     16.4160:     14.1745:      2.2415:      0.0001:    YES   
*:          18626:O=C(SCCSSCCSC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                  :      7.8669:     14.1290:     12.5436:      1.5854:      0.0001:    YES   
*:          18657:CCCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                        :      3.5050:      4.8180:      7.7214:     -2.9034:      0.0001:    YES   
*:          18659:CCO[CH]1C[CH](CCC=C)O[CH](CCC=C)O1                                                                                                                                                                                  :      3.0905:      5.6090:      7.2631:     -1.6541:      0.0000:    YES   
*:          18664:CCOC(=O)C(=O)OCC[CH](C)CCCC(C)=C                                                                                                                                                                                    :      2.8548:      4.4330:      7.0025:     -2.5695:      0.0000:    YES   
*:          18698:C1CCN(CC1)CC=CCN2CCCCC2                                                                                                                                                                                             :      3.8108:      7.4010:      8.0595:     -0.6585:      0.0000:    YES   
*:          18705:CO[C]1[CH][CH][CH][CH][C]1N2ON2[C]3[CH][CH][CH][CH][C]3OC                                                                                                                                                           :      2.1053:      9.4350:      6.1740:      3.2610:      2.0002:          No
*:          18735:CCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                                :      1.3414:      4.8420:      5.3294:     -0.4874:      0.0000:    YES   
*:          18780:CCCCN(CCCC)CCCOC(=O)C=C                                                                                                                                                                                             :      2.6826:      6.3550:      6.8122:     -0.4572:      0.0000:    YES   
*:          18782:CCN(CC)CCOC(=O)CC1CCCCC1                                                                                                                                                                                            :      2.3974:      6.3090:      6.4970:     -0.1880:      0.0000:    YES   
*:          18783:CCCCCCCCCC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                       :      4.6766:     10.2080:      9.0167:      1.1913:      0.0000:    YES   
*:          18792:C[N+]1(CCCC1)CC#CC[N+]2(C)CCCC2                                                                                                                                                                                     :     12.3523:     19.0810:     17.5023:      1.5787:      0.0001:    YES   
*:          18811:S=C(NCCN1CCNCC1)C(=S)NCCN2CCNCC2                                                                                                                                                                                    :     11.7382:     22.8100:     16.8235:      5.9865:      0.0001:    YES   
*:          18817:C[CH](O)CC[CH]1[CH](C)CC[C]1(C)C(C)C                                                                                                                                                                                :      0.3032:      4.3260:      4.1817:      0.1443:      0.0000:    YES   
*:          18822:CCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                          :      0.1882:      3.2980:      4.0546:     -0.7566:      0.0000:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                                                                                                     :     -1.1766:      3.7700:      2.5457:      1.2243:      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   
*:          18940:OC1=NC=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1                                                                                                                                                                           :      9.0598:     14.4050:     13.8624:      0.5426:      0.0001:    YES   
*:          18974:O=C1C=C[CH]2C(=O)C3=C(C=CC=C3)C(=O)C2=C1                                                                                                                                                                            :      4.2503:     12.2440:      8.5453:      3.6987:      0.0001:    YES   
*:          18976:OC1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)O)C2=O                                                                                                                                                                              :      7.3233:     10.2640:     11.9426:     -1.6786:      0.0001:    YES   
*:          18977:OC1=C(O)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                            :      7.2830:     13.3640:     11.8980:      1.4660:      0.0001:    YES   
*:          19029:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                 :      6.1964:     11.1190:     10.6968:      0.4222:      0.0001:    YES   
*:          19048:O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                      :      2.7318:      6.8930:      6.8666:      0.0264:      0.0000:    YES   
*:          19058:O=C1C(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                 :      3.2487:      9.3200:      7.4381:      1.8819:      0.0001:    YES   
*:          19064:OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3                                                                                                                                                                              :      5.9722:     11.4250:     10.4490:      0.9760:      0.0001:    YES   
*:          19089:O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                :      4.8651:      8.7420:      9.2250:     -0.4830:      0.0001:    YES   
*:          19112:[O-][N+](=O)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2                                                                                                                                                                     :      5.0587:     11.2870:      9.4390:      1.8480:      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   
*:          19175:[O-][N+](=O)C1=CC=CC(=C1)C=NNC(=O)NN=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                     :     11.3354:     15.5770:     16.3781:     -0.8011:      0.0001:    YES   
*:          19179:O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      1.4222:      6.6350:      5.4188:      1.2162:      0.0000:    YES   
*:          19203:CC1=CC(=C2C=C3C(=C(O)C=CC3=CC2=C1)O)O                                                                                                                                                                               :      9.4606:     16.1950:     14.3055:      1.8895:      0.0001:    YES   
*:          19205:OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      5.1144:     10.3850:      9.5006:      0.8844:      0.0001:    YES   
*:          19212:COC1=CC2=C3C=C(C)C(=O)OC3=CC=C2C=C1                                                                                                                                                                                 :      5.2144:      7.2010:      9.6112:     -2.4102:      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   
*:          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   
*:          19311:CC1=CC=C(C=C1)S(=O)(=O)NN=C2C(=O)NC3=C2C=CC=C3                                                                                                                                                                      :     11.4999:     12.1170:     16.5600:     -4.4430:      0.0001:    YES   
*:          19332:O=C(N1CCCC2=C1C=CC=C2)C3=CC=CC=N3                                                                                                                                                                                   :      3.9435:     10.6740:      8.2061:      2.4679:      0.0001:    YES   
*:          19336:CC1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                               :      5.8679:     10.2100:     10.3337:     -0.1237:      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   
*:          19370:CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2                                                                                                                                                                               :      7.5360:     10.2650:     12.1778:     -1.9128:      0.0001:    YES   
*:          19371:O=C(NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                                                 :      6.8106:     10.7700:     11.3759:     -0.6059:      0.0001:    YES   
*:          19391:CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C                                                                                                                                                                                   :      2.4052:      5.6250:      6.5056:     -0.8806:      0.0000:    YES   
*:          19397:O=C(CCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                       :      1.1430:      5.9790:      5.1101:      0.8689:      0.0000:    YES   
*:          19416:OC(=O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                                     :      3.6010:      8.0000:      7.8275:      0.1725:      0.0001:    YES   
*:          19462:COC1=C(OCC2=CC=CC=C2)C=C(C=O)C=C1                                                                                                                                                                                   :      3.9348:      8.4210:      8.1966:      0.2244:      0.0000:    YES   
*:          19477:CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C)C=C2)C(O)=O                                                                                                                                                                       :      6.7028:     11.2140:     11.2567:     -0.0427:      0.0001:    YES   
*:          19492:CC1(C)C2=C(NC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                    :      4.0143:      6.1260:      8.2845:     -2.1585:      0.0001:    YES   
*:          19507:CC1=CC=C(NC(=O)C2=C(C)C=CC=C2)C=C1                                                                                                                                                                                  :      4.3552:      8.8270:      8.6613:      0.1657:      0.0000:    YES   
*:          19522:COC1=CC=C(C=C1NC(C)=O)C2=CC=CC=C2                                                                                                                                                                                   :      4.4409:     10.5530:      8.7560:      1.7970:      0.0000:    YES   
*:          19524:CC1=C(C=CC=C1)N2C(=O)[CH]3CC=CC[CH]3C2=O                                                                                                                                                                            :      5.0646:      6.7620:      9.4456:     -2.6836:      0.0001:    YES   
*:          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   
*:          19602:CC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                                 :      6.9026:      9.8700:     11.4776:     -1.6076:      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   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19689:CCCCC(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                                                       :      3.1138:      6.5320:      7.2889:     -0.7569:      0.0000:    YES   
*:          19709:O=S(=O)(CC1=CC=CC=C1)CS(=O)(=O)CC2=CC=CC=C2                                                                                                                                                                         :      4.4031:     11.4620:      8.7143:      2.7477:      0.0001:    YES   
*:          19716:OC[CH]1O[CH](OC2=C(O)C=C3OC(=O)C=CC3=C2)[CH](O)[CH](O)[CH]1O                                                                                                                                                        :     15.1807:     21.8120:     20.6293:      1.1827:      0.0001:    YES   
*:          19723:NC(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                        :      2.5908:      7.0600:      6.7108:      0.3492:      0.0000:    YES   
*:          19776:COC1=CC=C(C=C[N+]2=CC=CC=C2)C=C1OC                                                                                                                                                                                  :      9.1434:     13.8540:     13.9548:     -0.1008:      0.0000:    YES   
*:          19780:CC1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC=C2                                                                                                                                                                               :      5.9627:      6.9590:     10.4384:     -3.4794:      0.0001:    YES   
*:          19802:CC1=NC(=[N+](C)C(=C1)C)C=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                 :     10.2543:     14.1630:     15.1830:     -1.0200:      0.0001:    YES   
*:          19850:CCOCC1(CCOC2=CC=CC=C2)C(=O)NC(=O)NC1=O                                                                                                                                                                              :      9.5109:     16.7380:     14.3611:      2.3769:      0.0001:    YES   
*:          19859:CO[C]12[CH](COC(N)=O)C3=C(N1C[CH]4N[CH]24)C(=O)C(=C(N)C3=O)C                                                                                                                                                        :     13.2378:     23.9430:     18.4813:      5.4617:      0.0002:    YES   
*:          19863:CC(C)(C)[C](O)(C=CC1=CC=CC=C1)C#C                                                                                                                                                                                   :      2.7791:      6.9710:      6.9189:      0.0521:      0.0001:    YES   
*:          19878:COC1=CC(=CC=C1)CCC2C(=O)CCCC2=O                                                                                                                                                                                     :      2.7928:      9.7850:      6.9340:      2.8510:      0.0000:    YES   
*:          19902:O=C(CCN1CCCC1)C=CC2=CC=CC=C2                                                                                                                                                                                        :      2.3009:      9.2230:      6.3902:      2.8328:      0.0000:    YES   
*:          19940:CN1CCN(CC1)CCN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                               :      9.3870:     14.3680:     14.2242:      0.1438:      0.0001:    YES   
*:          19941:CCC1(CC)C(=O)NC(=O)N(CCC2=NC=CC=C2)C1=O                                                                                                                                                                             :      9.0871:     15.9550:     13.8926:      2.0624:      0.0001:    YES   
*:          19959:C[CH](CN(C)C)C(=O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                                                              :      6.1499:     10.5210:     10.6454:     -0.1244:      0.0001:    YES   
*:          19977:CCOC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                                                                                                :      8.2840:     14.4460:     13.0048:      1.4412:      0.0001:    YES   
*:          20036:CCCCCCCC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                     :      4.9859:      6.3850:      9.3586:     -2.9736:      0.0000:    YES   
*:          20047:C[CH](CN1CCCCC1)C(=O)C2=CC=CC=C2                                                                                                                                                                                    :      2.7144:      8.0540:      6.8474:      1.2066:      0.0000:    YES   
*:          20062:O=C(OCCCN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                        :      3.5870:      7.5040:      7.8120:     -0.3080:      0.0000:    YES   
*:          20064:CC[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                 :      4.4602:      9.4840:      8.7774:      0.7066:      0.0000:    YES   
*:          20096:COC1=CC(=C2N=CC=CC2=C1)N[CH](C)CCCN                                                                                                                                                                                 :      5.7743:     13.9960:     10.2301:      3.7659:      0.0001:    YES   
*:          20139:CCOC(=O)C1=C(NC(=O)CN(CC)CC)C=CC=C1                                                                                                                                                                                 :      7.1073:     12.0360:     11.7039:      0.3321:      0.0000:    YES   
*:          20197:CCCCCCCC(=O)OCC1=CC=CC=C1                                                                                                                                                                                           :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20212:CCC1(C)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                                                                      :      1.9237:      5.0070:      5.9732:     -0.9662:      0.0000:    YES   
*:          20228:CCCC[C](O)(CC(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                    :      4.1781:      8.5480:      8.4655:      0.0825:      0.0000:    YES   
*:          20230:CO[CH](C)CCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                 :      2.6278:      5.7330:      6.7516:     -1.0186:      0.0000:    YES   
*:          20263:CCOC(=O)C=C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC                                                                                                                                                                            :      8.4180:     11.4180:     13.1528:     -1.7348:      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   
*:          20297:C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2                                                                                                                                                                 :      7.4072:     14.4530:     12.0354:      2.4176:      0.0001:    YES   
*:          20301:CCN(CC)CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)CC                                                                                                                                                                             :      6.5116:     10.9070:     11.0453:     -0.1383:      0.0001:    YES   
*:          20312:NC1=CC=C(C=C1)C(=O)NCCSCCN2CCOCC2                                                                                                                                                                                   :      9.2676:     18.9590:     14.0922:      4.8668:      0.0001:    YES   
*:          20354:CCOC1=C(N)C=C(C=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                  :      7.8608:     12.1700:     12.5369:     -0.3669:      0.0000:    YES   
*:          20372:COC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                :      2.7631:      6.6560:      6.9012:     -0.2452:      0.0000:    YES   
*:          20398:CCCCN(CCCC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                  :      4.1472:      4.9100:      8.4313:     -3.5213:      0.0000:    YES   
*:          20418:CC(C)CN(CC(C)C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                   :      5.3853:      8.0180:      9.8002:     -1.7822:      0.0001:    YES   
*:          20427:CC[N+](C)(CC)C1=CC(=C(C)C=C1)OC(=O)N(C)C                                                                                                                                                                            :     11.0198:     17.7720:     16.0292:      1.7428:      0.0000:    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   
*:          20462:CC1(COC(CCCCCCCCC=C)OC1)[N+]([O-])=O                                                                                                                                                                                :      1.8308:      6.5450:      5.8705:      0.6745:      0.0000:    YES   
*:          20486:CC(C)COC(=O)CCCCCCCCC=C                                                                                                                                                                                             :     -0.0108:      2.4080:      3.8345:     -1.4265:      0.0000:    YES   
*:          20491:CCCCCCOC(=O)CCC1CCCCC1                                                                                                                                                                                              :     -0.2376:      2.6350:      3.5839:     -0.9489:      0.0000:    YES   
*:          20508:COCCOC(=O)CCCCCC1CCCCC1                                                                                                                                                                                             :      0.3528:      4.6900:      4.2365:      0.4535:      0.0000:    YES   
*:          20519:CCCCOC(=O)CCCCCC(=O)OCCCC                                                                                                                                                                                           :      2.5974:      5.1490:      6.7181:     -1.5691:      0.0000:    YES   
*:          20549:C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                                                             :      2.8200:      7.2230:      6.9641:      0.2589:      0.0000:    YES   
*:          20558:CCCOCCCNC1=NC(=NC(=N1)NCCCOCCC)N                                                                                                                                                                                    :     10.3472:     14.9170:     15.2856:     -0.3686:      0.0001:    YES   
*:          20573:CCCCCCCCCC[CH]1O[CH](C)[CH](C)O1                                                                                                                                                                                    :      0.9933:      3.1750:      4.9446:     -1.7696:      0.0000:    YES   
*:          20590:CCCCCCCCCCCCOC(=O)[CH](C)O                                                                                                                                                                                          :      1.4825:      3.0860:      5.4854:     -2.3994:      0.0000:    YES   
*:          20594:C[CH](CCCC(C)(C)O)CC1OCC(C)(C)CO1                                                                                                                                                                                   :      1.8574:      7.6130:      5.8999:      1.7131:      0.0000:    YES   
*:          20612:CCCCCCCCCCSC(NCC)=NCC                                                                                                                                                                                               :      2.9947:      6.5780:      7.1573:     -0.5793:      0.0000:    YES   
*:          20621:CCCCCCCCCCCCC[CH](C)N                                                                                                                                                                                               :     -0.7672:      3.3980:      2.9983:      0.3997:      0.0000:    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   
*:          20647:N#CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                      :      4.1588:      6.3050:      8.4442:     -2.1392:      0.0001:    YES   
*:          20663:O1C=CC=C1C2=C(N=C3C=CC=CC3=N2)C4=CC=CO4                                                                                                                                                                             :      5.7922:      8.8930:     10.2499:     -1.3569:      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   
*:          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   
*:          20731:N#C[CH]([CH](C#N)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                            :      4.7884:      9.9590:      9.1403:      0.8187:      0.0001:    YES   
*:          20754:CC(=O)NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)N                                                                                                                                                                        :     10.1002:     17.8890:     15.0126:      2.8764:      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   
*:          20762:OC1=C(C=CC2=C(C=CC=C12)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                                                    :     10.4239:     16.1560:     15.3705:      0.7855:      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   
*:          20770:OC1=C(N=NC2=CC=CC=C2)C3=C(C=C(C=C3C=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                        :     15.1843:     22.4870:     20.6333:      1.8537:      0.0001:    YES   
*:          20777:NC(=O)C1=CC=C(C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                       :     12.4346:     23.0780:     17.5933:      5.4847:      0.0001:    YES   
*:          20786:NC1=CC=C(C=C1)C2=NC3=C(S2)N=C(S3)C4=CC=C(N)C=C4                                                                                                                                                                     :      9.8656:     18.7080:     14.7533:      3.9547:      0.0002:    YES   
*:          20791:CC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                   :      3.2504:      7.0290:      7.4399:     -0.4109:      0.0001:    YES   
*:          20803:CC(=O)OC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                  :      4.8157:      6.2090:      9.1705:     -2.9615:      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   
*:          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   
*:          20848:C=CC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                               :      6.9298:     11.0770:     11.5076:     -0.4306:      0.0001:    YES   
*:          20875:CC1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                  :      4.2716:      6.7640:      8.5689:     -1.8049:      0.0001:    YES   
*:          20886:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=CC=C3)S(O)(=O)=O                                                                                                                                                                      :     10.6782:     15.6250:     15.6516:     -0.0266:      0.0001:    YES   
*:          20905:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=C3C=CC=CC3=CC=C2)N=C1                                                                                                                                                                :     12.7979:     18.6310:     17.9950:      0.6360:      0.0001:    YES   
*:          20911:NC1=C(C=CC=C1)C=CC2=CNC3=C2C=CC=C3                                                                                                                                                                                  :      7.2727:     11.1430:     11.8867:     -0.7437:      0.0001:    YES   
*:          20920:COC1=CC=C(C=C1)C(=CC2=CC(=CC=C2)N)C#N                                                                                                                                                                               :      5.9354:     11.2390:     10.4083:      0.8307:      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   
*:          20952:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(C=CC=C3)N=C2                                                                                                                                                                 :     13.2048:     16.8510:     18.4448:     -1.5938:      0.0001:    YES   
*:          20962:CC1=C(N=NC2=CC=CC=C2)N=C(N1)N=NC3=CC=CC=C3                                                                                                                                                                          :      9.2598:     10.5100:     14.0835:     -3.5735:      0.0001:    YES   
*:          20980:CC(=O)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                :      3.0916:      9.2950:      7.2644:      2.0306:      0.0000:    YES   
*:          20985:COC1=CC=CC(=C1)C=CC(=O)C2=CC=CC=C2                                                                                                                                                                                  :      2.7846:      7.8630:      6.9250:      0.9380:      0.0000:    YES   
*:          21047:NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                      :      3.8673:      8.1110:      8.1220:     -0.0110:      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   
*:          21141:CC1=C(NC(=O)C(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                            :      8.0204:     11.2280:     12.7133:     -1.4853:      0.0001:    YES   
*:          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   
*:          21194:CC(C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                  :      1.7694:      5.8760:      5.8027:      0.0733:      0.0000:    YES   
*:          21211:CC[CH]1CCC2=C(C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                             :      2.7838:      8.1790:      6.9241:      1.2549:      0.0001:    YES   
*:          21236:CC1=CC=C(C=C1)C(O)(C(O)=O)C2=CC=C(C)C=C2                                                                                                                                                                            :      6.9059:      9.1690:     11.4812:     -2.3122:      0.0000:    YES   
*:          21237:COC1=CC=C(CC(=O)OCC2=CC=CC=C2)C=C1                                                                                                                                                                                  :      3.8759:      7.1700:      8.1314:     -0.9614:      0.0000:    YES   
*:          21266:COC1=C(O)C=CC(=C1)CC(=O)C2=CC=C(O)C(=C2)OC                                                                                                                                                                          :      9.4657:     16.5230:     14.3112:      2.2118:      0.0001:    YES   
*:          21289:CN(C)C1=CC=C(CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                 :      4.2092:      7.9000:      8.4999:     -0.5999:      0.0000:    YES   
*:          21355:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)C2=C(O)C=CC=C2                                                                                                                                                                  :     12.3376:     16.8420:     17.4861:     -0.6441:      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   
*:          21366:C1CN[CH]([CH](N1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      5.5130:     10.8450:      9.9414:      0.9036:      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   
*:          21382:CC(C)(C1=CC=C(N)C=C1)C(=O)C2=CC=C(N)C=C2                                                                                                                                                                            :      6.1890:     12.7590:     10.6886:      2.0704:      0.0001:    YES   
*:          21388:COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N(C)C                                                                                                                                                                             :      7.4333:     11.9390:     12.0642:     -0.1252:      0.0001:    YES   
*:          21422:CC(C)CN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                               :      9.6744:     11.3480:     14.5419:     -3.1939:      0.0001:    YES   
*:          21435:C[CH](O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      2.9078:      7.3860:      7.0612:      0.3248:      0.0000:    YES   
*:          21437:CC(=C)C[C](C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                 :      3.0247:      7.1140:      7.1904:     -0.0764:      0.0001:    YES   
*:          21456:C(COC1=CC=CC=C1)OCCOC2=CC=CC=C2                                                                                                                                                                                     :      3.3101:      7.5450:      7.5060:      0.0390:      0.0000:    YES   
*:          21475:C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2                                                                                                                                                                                      :      2.6525:      6.1060:      6.7789:     -0.6729:      0.0001:    YES   
*:          21476:CC1=CC=C(SCCSC2=CC=C(C)C=C2)C=C1                                                                                                                                                                                    :      1.9667:      6.2670:      6.0207:      0.2463:      0.0001:    YES   
*:          21501:CC[CH](N)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      5.2040:     11.3750:      9.5997:      1.7753:      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   
*:          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   
*:          21556:[O-][N+](=O)C1=CC2=C(C=C1)C(=NO2)C(=O)OCCCN3CCCCC3                                                                                                                                                                  :     10.0439:     12.8960:     14.9503:     -2.0543:      0.0001:    YES   
*:          21629:CC1=CC2=C(CCCC2(C)C)C3=C1C(=O)CC3                                                                                                                                                                                   :      2.0390:      5.0560:      6.1007:     -1.0447:      0.0000:    YES   
*:          21661:COC1=C(C[CH](C)N(C)CC2=CC=CS2)C=CC=C1                                                                                                                                                                               :      2.9871:      7.8700:      7.1489:      0.7211:      0.0001:    YES   
*:          21666:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C#N                                                                                                                                                     :     13.5051:     13.3190:     18.7768:     -5.4578:      0.0001:    YES   
*:          21668:CCCC[CH](CC)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                               :      3.5055:      6.7880:      7.7220:     -0.9340:      0.0000:    YES   
*:          21693:C[CH]1CCCCN1CCCOC2=C(C=CC(=C2)[N+]([O-])=O)C#N                                                                                                                                                                      :      5.8719:     10.8390:     10.3381:      0.5009:      0.0001:    YES   
*:          21731:CC1=CC2=C(C=C1C=O)C(C)(C)CCC2(C)C                                                                                                                                                                                   :      1.2562:      4.3610:      5.2353:     -0.8743:      0.0000:    YES   
*:          21740:O=C(CCC1CCCCC1)OCC2=CC=CC=C2                                                                                                                                                                                        :      1.4591:      4.3430:      5.4595:     -1.1165:      0.0000:    YES   
*:          21751:CCOC(=O)[CH](CCC(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                               :      1.9010:      6.8930:      5.9481:      0.9449:      0.0000:    YES   
*:          21768:CCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCC                                                                                                                                                                                 :      5.1813:     10.0210:      9.5745:      0.4465:      0.0000:    YES   
*:          21784:CC(C)C(=O)OC1(CCCCC1)CC2=CC=CC=N2                                                                                                                                                                                   :      2.5904:      7.1030:      6.7103:      0.3927:      0.0000:    YES   
*:          21788:CCCC1=CC(=C(OCC=C)C(=C1)C(N)=O)CCC                                                                                                                                                                                  :      4.6650:      9.1860:      9.0038:      0.1822:      0.0000:    YES   
*:          21816:CC[CH](C)NCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                :      8.0011:     13.6540:     12.6919:      0.9621:      0.0001:    YES   
*:          21867:CC(C)(C)C1=CC(=C(O)C=C1)C2CCCCC2                                                                                                                                                                                    :      2.4344:      5.5380:      6.5378:     -0.9998:      0.0000:    YES   
*:          21882:COC1=CC2=C(C=C1OC)C(C)(C)CCC2(C)C                                                                                                                                                                                   :      1.3583:      4.2560:      5.3481:     -1.0921:      0.0000:    YES   
*:          21889:CCCCCCCC(=O)OCCC1=CC=CC=C1                                                                                                                                                                                          :      1.6946:      3.9870:      5.7200:     -1.7330:      0.0000:    YES   
*:          21935:CCCCN(CCCC)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                      :      2.5598:      7.1900:      6.6765:      0.5135:      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   
*:          21954:CCCCCN1CCC2=C(C1)C=C(OC)C(=C2)OC                                                                                                                                                                                    :      4.9463:      7.8070:      9.3148:     -1.5078:      0.0000:    YES   
*:          21969:CC(C)C1=CC(=C(C)C(=C1)C(C)C)C(C)C                                                                                                                                                                                   :     -0.8006:      1.3600:      2.9614:     -1.6014:      0.0000:    YES   
*:          21990:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNC(C)C                                                                                                                                                                                 :      7.7148:     12.0470:     12.3754:     -0.3284:      0.0000:    YES   
*:          22005:CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                :      2.0267:      5.2610:      6.0871:     -0.8261:      0.0000:    YES   
*:          22013:C[CH](CCC1=C(C)CC[C]1(C)C(C)=C)OC(C)=O                                                                                                                                                                              :      0.5798:      2.4800:      4.4874:     -2.0074:      0.0000:    YES   
*:          22039:CCCCCCCCCCCSC1=CC=CC=N1                                                                                                                                                                                             :      0.1596:      3.8660:      4.0229:     -0.1569:      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   
*:          22055:OCCN(CCO)CC1=C(O)C=C(CN(CCO)CCO)C(=C1)O                                                                                                                                                                             :     14.0030:     25.0130:     19.3273:      5.6857:      0.0000:    YES   
*:          22066:CCCC(=O)OC1CCC(CC1)C2CCCCC2                                                                                                                                                                                         :      1.5355:      2.8660:      5.5440:     -2.6780:      0.0000:    YES   
*:          22067:CCC[CH]1O[CH](OC[CH]1CC)[CH]2CC=CC[CH]2C                                                                                                                                                                            :      1.8793:      3.4630:      5.9241:     -2.4611:      0.0001:    YES   
*:          22082:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2                                                                                                                                                                                     :      3.3830:      6.4180:      7.5865:     -1.1685:      0.0000:    YES   
*:          22091:CCN(CC)CCC[CH](C)NC1=NC(=CC(=N1)C)COC                                                                                                                                                                               :      6.2941:      9.5070:     10.8048:     -1.2978:      0.0001:    YES   
*:          22092:O=C(NCCCCCCCCCCNC(=O)N1CC1)N2CC2                                                                                                                                                                                    :      9.0998:     18.4980:     13.9066:      4.5914:      0.0001:    YES   
*:          22107:CCCCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                              :      1.0493:      4.5950:      5.0066:     -0.4116:      0.0000:    YES   
*:          22145:C[CH](CN1CCCCC1)SS[CH](C)CN2CCCCC2                                                                                                                                                                                  :      2.4859:      9.0060:      6.5947:      2.4113:      0.0001:    YES   
*:          22149:CCCCCCCC[C](CC)(CCCC)C(O)=O                                                                                                                                                                                         :      0.5671:      4.5390:      4.4734:      0.0656:      0.0000:    YES   
*:          22212:CCCCCC[CH](C)N[CH](C)CCCCCC                                                                                                                                                                                         :     -0.4432:      3.0570:      3.3566:     -0.2996:      0.0000:    YES   
*:          22220:C[N+]1(CCCC1)CCC[CH](O)CC[N+]2(C)CCCC2                                                                                                                                                                              :     13.9919:     22.0670:     19.3150:      2.7520:      0.0000:    YES   
*:          22228:N#CC1=C2C=CC=CC2=C(C#N)C3=C1C=CC=C3                                                                                                                                                                                 :      6.4809:      8.3200:     11.0114:     -2.6914:      0.0001:    YES   
*:          22254:OC1=NN=C(C2=CC=CC=C2)C(=C1C#N)C3=CC=CC=C3                                                                                                                                                                           :      6.8697:     13.6540:     11.4411:      2.2129:      0.0001:    YES   
*:          22256:O=C(N1[CH](C=CC2=C1C=CC=C2)C#N)C3=CC=CC=C3                                                                                                                                                                          :      6.0237:     11.5580:     10.5059:      1.0521:      0.0001:    YES   
*:          22263:[O-][N+](=O)C1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                :      7.6309:     12.3270:     12.2828:      0.0442:      0.0001:    YES   
*:          22269:OC(=O)C=CC(=O)NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                            :      9.3502:     17.7280:     14.1835:      3.5445:      0.0001:    YES   
*:          22299:C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2                                                                                                                                                                                 :      3.4856:      7.8010:      7.6999:      0.1011:      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   
*:          22311:NC1=C2C=CC=CC2=C(OC(=O)C3=CC=CC=C3)C=C1                                                                                                                                                                             :      6.8030:      9.3540:     11.3675:     -2.0135:      0.0001:    YES   
*:          22329:OC(=O)[CH](CC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                      :      7.3912:     12.4470:     12.0178:      0.4292:      0.0001:    YES   
*:          22397:CC1=C(C=CC(=C1)O)N=NC2=CC3=C(C=C(C=C3C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                     :     16.8442:     22.4440:     22.4683:     -0.0243:      0.0001:    YES   
*:          22416:O[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                               :      3.6252:      8.7670:      7.8543:      0.9127:      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   
*:          22456:CC1=C2C=C(CC3=CC=CC=C3)C=CC2=NC(=C1)O                                                                                                                                                                               :      5.5513:     11.1520:      9.9836:      1.1684:      0.0001:    YES   
*:          22498:CCOC(=O)[CH](OC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                            :      6.5560:      9.6070:     11.0943:     -1.4873:      0.0001:    YES   
*:          22506:COC1=CC(=C(OC)C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                       :     11.3284:     19.1480:     16.3705:      2.7775:      0.0001:    YES   
*:          22508:CC(C)N(SC1=NC2=CC=CC=C2S1)SC3=NC4=CC=CC=C4S3                                                                                                                                                                        :      9.8994:     13.5160:     14.7907:     -1.2747:      0.0003:    YES   
*:          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   
*:          22545:O=CC=CC=CC=CC=CC=CC1=CC=CC=C1                                                                                                                                                                                       :      0.5486:      5.3900:      4.4530:      0.9370:      0.0000:    YES   
*:          22569:OC(=O)C[CH](CC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                           :      3.5705:     10.9830:      7.7938:      3.1892:      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   
*:          22587:CCOC(=O)[CH](C(=O)C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                  :      6.2755:     12.2800:     10.7843:      1.4957:      0.0001:    YES   
*:          22632:OC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)SCC2=CC=CC=C2                                                                                                                                                                      :      9.2970:     15.6440:     14.1246:      1.5194:      0.0001:    YES   
*:          22634:CC(=O)N[CH](CO)C(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                               :      9.2012:     18.8330:     14.0188:      4.8142:      0.0001:    YES   
*:          22655:CC1=CC=C(C=C1)[CH]([CH](C(N)=O)C2=CC=CC=C2)C(N)=O                                                                                                                                                                   :      6.8619:     13.5900:     11.4325:      2.1575:      0.0001:    YES   
*:          22692:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=C(C=C4)[N+]([O-])=O                                                                                                                                        :     17.7265:     21.8450:     23.4437:     -1.5987:      0.0003:    YES   
*:          22699:CCC(C(C)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      1.7961:      6.2450:      5.8322:      0.4128:      0.0000:    YES   
*:          22701:CC1=CC(=C([CH](C=O)C2=CC=CC=C2)C(=C1)C)C                                                                                                                                                                            :      2.0892:      6.2260:      6.1562:      0.0698:      0.0000:    YES   
*:          22714:CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(O)=O                                                                                                                                                                            :      3.8199:      7.7260:      8.0695:     -0.3435:      0.0000:    YES   
*:          22742:CCOC(=O)C(C(=O)OCC)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                              :      4.8580:      8.2370:      9.2172:     -0.9802:      0.0000:    YES   
*:          22746:COC1=CC(=C(C(=O)C2=C(O)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                      :      9.9387:     11.5060:     14.8341:     -3.3281:      0.0001:    YES   
*:          22750:C=CCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      3.1066:      6.7240:      7.2809:     -0.5569:      0.0000:    YES   
*:          22757:CCN(CC)C1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                                              :      4.9522:      9.7670:      9.3213:      0.4457:      0.0001:    YES   
*:          22762:ON=C(CCC1=CC=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                    :      2.4607:      7.0480:      6.5668:      0.4812:      0.0001:    YES   
*:          22764:OC1=CC=C(CC[CH]2CCNC3=C2C=CC=C3)C=C1                                                                                                                                                                                :      5.1559:     10.3980:      9.5465:      0.8515:      0.0001:    YES   
*:          22778:OCCN(CCO)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                :      5.2361:     12.7080:      9.6352:      3.0728:      0.0001:    YES   
*:          22801:O=C(C=CC=CC1=CC2=C(OCO2)C=C1)N3CCCCC3                                                                                                                                                                               :      6.0723:     11.7140:     10.5596:      1.1544:      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   
*:          22854:CCOC1=C(OCC)C=C(C=C1)C=NNC2=CC=CC=C2                                                                                                                                                                                :      5.7147:      8.5950:     10.1643:     -1.5693:      0.0001:    YES   
*:          22890:CN1C(=O)N(C)C2=C(N=C(CCCC3=NC4=C(N3)N(C)C(=O)N(C)C4=O)N2)C1=O                                                                                                                                                       :     19.9573:     25.2860:     25.9100:     -0.6240:      0.0002:    YES   
*:          22905:COC(=O)CCC1=C(CC(=O)OC)C2=C(CC1)C=CC=C2                                                                                                                                                                             :      4.4843:      7.4100:      8.8040:     -1.3940:      0.0000:    YES   
*:          22912:CCOC(=O)C1=C(C(=O)OCC)C2=CC=C(OC)C(=C2C1)OC                                                                                                                                                                         :      8.1900:     10.6580:     12.9008:     -2.2428:      0.0000:    YES   
*:          22914:CCOC(=O)C(CC=C)(OC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                          :      7.0772:      8.3690:     11.6705:     -3.3015:      0.0000:    YES   
*:          22916:CC1=CC=C(C=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                 :      8.0107:     10.7240:     12.7026:     -1.9786:      0.0001:    YES   
*:          22929:CCN(C[CH](O)C1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                :      5.3092:     10.8150:      9.7160:      1.0990:      0.0000:    YES   
*:          22958:COCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                            :      5.9341:     13.0870:     10.4068:      2.6802:      0.0001:    YES   
*:          22961:CN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                             :      6.3309:      9.2980:     10.8455:     -1.5475:      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   
*:          23047:COC1=CC=CC(=C1OC)C=CC(=O)CCN2CCCC2                                                                                                                                                                                  :      4.5113:     11.6800:      8.8339:      2.8461:      0.0000:    YES   
*:          23048:CCCCCCOCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                  :      4.1465:      8.7190:      8.4306:      0.2884:      0.0000:    YES   
*:          23063:COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1                                                                                                                                                                               :      6.1323:     12.4530:     10.6260:      1.8270:      0.0001:    YES   
*:          23080:CCN(CC)C(=O)C1CCN(CC1)C(=O)C2=CC=CC=C2                                                                                                                                                                              :      6.8788:     10.6480:     11.4512:     -0.8032:      0.0001:    YES   
*:          23088:CCCCOC(=O)C1=CC=C(NC(=O)CN2CCOCC2)C=C1                                                                                                                                                                              :      7.7972:     14.2000:     12.4665:      1.7335:      0.0001:    YES   
*:          23093:CC[C]1(C)CC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                            :     -0.0538:      4.4980:      3.7871:      0.7109:      0.0001:    YES   
*:          23104:CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2                                                                                                                                                                       :      3.3343:      4.5900:      7.5327:     -2.9427:      0.0001:    YES   
*:          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   
*:          23112:CCCCN(CCCC)C(=O)C=CC1=CC=CC=C1                                                                                                                                                                                      :      2.7515:      8.1570:      6.8884:      1.2686:      0.0000:    YES   
*:          23159:CC[C]1(C)CC[C](C)(CC)C2=C1C=CC(=C2)C                                                                                                                                                                                :     -0.7155:      1.5110:      3.0555:     -1.5445:      0.0001:    YES   
*:          23165:C[CH]1CC(C)(C)N=C(N1)C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                                          :      2.3435:      6.5040:      6.4373:      0.0667:      0.0001:    YES   
*:          23190:CN1C(=O)N(C)C2=C(N(C)C(=N2)CCCC3CCCCC3)C1=O                                                                                                                                                                         :      9.1323:      9.7750:     13.9426:     -4.1676:      0.0001:    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   
*:          23265:CC1(C)CCC(=O)N[CH]1CC(=O)C[CH]2NC(=O)CCC2(C)C                                                                                                                                                                       :      6.0214:     13.5390:     10.5034:      3.0356:      0.0001:    YES   
*:          23274:CCCCCCCCCCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                      :      5.5956:      8.2940:     10.0327:     -1.7387:      0.0001:    YES   
*:          23276:CCC1=CC(=C(C=C1)C(C)(C)CC(C)(C)C)OC                                                                                                                                                                                 :      0.8770:      2.4270:      4.8160:     -2.3890:      0.0000:    YES   
*:          23325:O=C(CCCCCC1CCCCC1)OC[CH]2CCCO2                                                                                                                                                                                      :      1.2471:      5.6990:      5.2252:      0.4738:      0.0000:    YES   
*:          23332:CCCCOC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC                                                                                                                                                                            :      8.6588:      7.8790:     13.4191:     -5.5401:      0.0000:    YES   
*:          23336:CC(C)C1=C(OCC[N+](C)(C)C)C(=CC=C1)C(C)C                                                                                                                                                                             :      7.2236:     14.2430:     11.8325:      2.4105:      0.0000:    YES   
*:          23341:CC(C)C(=O)OC1(CCCCC1)C[CH]2CCCCN2C                                                                                                                                                                                  :      3.8301:      6.2960:      8.0808:     -1.7848:      0.0000:    YES   
*:          23394:CCCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                                           :     -0.8342:      2.9280:      2.9242:      0.0038:      0.0000:    YES   
*:          23421:CCCCCCCCCCCCCCCCCO                                                                                                                                                                                                  :     -1.6147:      3.4010:      2.0614:      1.3396:      0.0000:    YES   
*:          23422:CCCC[CH](CC)CC[CH](O)CCC(CC)CC                                                                                                                                                                                      :     -0.2892:      3.4010:      3.5268:     -0.1258:      0.0000:    YES   
*:          23438:O=C1C(=O)C2=C(C=CC3=C2C=CC=C3)C4=CC=CC=C14                                                                                                                                                                          :      4.7665:      9.5800:      9.1160:      0.4640:      0.0001:    YES   
*:          23440:O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C=C12                                                                                                                                                                       :      4.8446:      7.3220:      9.2023:     -1.8803:      0.0001:    YES   
*:          23443:OC1=C2C=CC=CC2=CC3=C1C(=O)C4=C(C=CC=C4)C3=O                                                                                                                                                                         :      5.4853:     10.3910:      9.9107:      0.4803:      0.0001:    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   
*:          23467:CC1=NC2=C(N1C3=CC=CC=C3)C(=O)C4=C(C=CC=C4)C2=O                                                                                                                                                                      :      7.6553:     14.0510:     12.3097:      1.7413:      0.0001:    YES   
*:          23469:O=C1N(CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4                                                                                                                                                                    :      9.9175:     17.2420:     14.8106:      2.4314:      0.0001:    YES   
*:          23470:[O-][N+](=O)C1=CC(=C(OC2=CC=C(C=C2)C3=CC=CC=C3)C=C1)[N+]([O-])=O                                                                                                                                                    :      6.9385:      9.8510:     11.5172:     -1.6662:      0.0001:    YES   
*:          23478:OC(=O)C1=CC=CC(=C1)C(=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                         :      5.2570:     11.4180:      9.6583:      1.7597:      0.0001:    YES   
*:          23534:COC(=O)NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)OC)C=C1                                                                                                                                                                :     13.6624:     16.0820:     18.9507:     -2.8687:      0.0001:    YES   
*:          23542:CC1=C(N=C2C=CC=CC2=N1)C3=NC4=C(C=CC=C4)N=C3C                                                                                                                                                                        :      6.9383:     11.8510:     11.5170:      0.3340:      0.0001:    YES   
*:          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   
*:          23571:COC1=CC=C2C(=O)C(OC2=C1OC)=CC3=CC4=C(OCO4)C=C3                                                                                                                                                                      :      9.2109:     11.9830:     14.0295:     -2.0465:      0.0001:    YES   
*:          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   
*:          23598:COC1=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=CC=C1                                                                                                                                                                         :      8.0921:     12.0340:     12.7925:     -0.7585:      0.0001:    YES   
*:          23607:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=CN=C3)C=C2                                                                                                                                                               :     11.7098:     19.5830:     16.7921:      2.7909:      0.0001:    YES   
*:          23618:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3)N=C1                                                                                                                                                        :     15.0341:     20.1840:     20.4671:     -0.2831:      0.0001:    YES   
*:          23629:C[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                 :     10.1398:     14.8760:     15.0563:     -0.1803:      0.0001:    YES   
*:          23634:O=C(SC(=S)NCCNC(=S)SC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                    :      6.2917:     10.9000:     10.8022:      0.0978:      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   
*:          23644:CC1=CC(=C(C=C1)N=NC2=C(O)C(=CC3=C2C=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                                                                  :     17.7918:     22.4010:     23.5159:     -1.1149:      0.0001:    YES   
*:          23657:N=C(NN=CC1=CC2=C(OCO2)C=C1)C(=N)NN=CC3=CC4=C(OCO4)C=C3                                                                                                                                                              :     14.1923:     19.2310:     19.5366:     -0.3056:      0.0002:    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   
*:          23704:CC1=CC=C(CNC2=C(O)C=CC3=CC=CC=C23)C=C1                                                                                                                                                                              :      6.9308:     11.4230:     11.5087:     -0.0857:      0.0001:    YES   
*:          23707:CSC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=C2                                                                                                                                                                         :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23715:COC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=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   
*:          23741:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)C2=CSC3=C2C=CC=C3                                                                                                                                                               :     12.2435:     14.1340:     17.3821:     -3.2481:      0.0001:    YES   
*:          23759:C[CH]1CN(CC2=CC=CC=C2)C(=O)N(C1=O)C3=CC=CC=C3                                                                                                                                                                       :      8.4110:      9.8960:     13.1451:     -3.2491:      0.0001:    YES   
*:          23795:C[C](O)(C#C[C](C)(O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                         :      5.4173:      9.7830:      9.8355:     -0.0525:      0.0001:    YES   
*:          23813:C[C](O)(CC(=O)CC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                         :      5.1954:     13.4650:      9.5902:      3.8748:      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   
*:          23826:COC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                      :      7.5350:     13.0240:     12.1767:      0.8473:      0.0001:    YES   
*:          23836:CCOC(=O)OC1=C(OC)C=C(C=C1)C(=O)OC2=C(OC)C=CC=C2                                                                                                                                                                     :      9.5343:      8.5950:     14.3870:     -5.7920:      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   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      3.8349:     10.2700:      8.0861:      2.1839:      0.0001:    YES   
*:          23863:CC(C)[CH](NC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                     :      7.8049:     13.7330:     12.4751:      1.2579:      0.0001:    YES   
*:          23866:CCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                             :      6.9488:      9.8790:     11.5286:     -1.6496:      0.0001:    YES   
*:          23868:CCCOC(=O)N[CH]1C2=C(OC3=C1C=CC=C3C)C=CC=C2                                                                                                                                                                          :      5.8477:      9.9630:     10.3113:     -0.3483:      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   
*:          23941:COC1=C(C=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC(=C(OC)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                            :     20.7105:     28.4790:     26.7426:      1.7364:      0.0001:    YES   
*:          23943:CCCC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      1.5358:      6.1210:      5.5444:      0.5766:      0.0000:    YES   
*:          23944:C[CH](O)C1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3                                                                                                                                                                            :      3.9404:      6.3190:      8.2027:     -1.8837:      0.0001:    YES   
*:          23949:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CCC2=O                                                                                                                                                                       :      4.7618:      9.4050:      9.1108:      0.2942:      0.0002:    YES   
*:          23954:CC(C)C1=CC=C(C=C1)C(=O)OCCC2=CC=CC=C2                                                                                                                                                                               :      3.0427:      5.1400:      7.2103:     -2.0703:      0.0000:    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   
*:          23976:COC1=CC(=C(C(=O)C2=C(OC)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                     :      8.8177:     11.8510:     13.5947:     -1.7437:      0.0001:    YES   
*:          23981:CN1CCC[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      2.9248:      6.6090:      7.0800:     -0.4710:      0.0001:    YES   
*:          24029:COC1=CC=CC(=C1O)C=NC2=C(C)C=C(O)C(=C2)C(C)C                                                                                                                                                                         :      6.8226:     12.8700:     11.3891:      1.4809:      0.0001:    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   
*:          24049:CN(C)CCN(CC1=CC=CC=C1)C2=NC3=CC=CC=C3O2                                                                                                                                                                             :      8.5633:     12.2370:     13.3135:     -1.0765:      0.0001:    YES   
*:          24073:CCN(CC)C1=CC(=C(C=C1)N=C2C=CC(=O)C(=C2)C)C                                                                                                                                                                          :      5.3834:      8.0450:      9.7980:     -1.7530:      0.0001:    YES   
*:          24157:CC1=CC(=C(SC2=C(C)C=C(C)C=C2C)C(=C1)C)C                                                                                                                                                                             :      1.2833:      4.2460:      5.2653:     -1.0193:      0.0000:    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   
*:          24178:CCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                            :      5.1977:     10.9100:      9.5927:      1.3173:      0.0001:    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   
*:          24194:CN(C)C[C](C)(OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                        :      6.6983:     11.9630:     11.2517:      0.7113:      0.0001:    YES   
*:          24204:O=C1CC2(CCCCC2)CC(=O)N1CCC3=CC=CC=C3                                                                                                                                                                                :      3.5287:      7.8420:      7.7476:      0.0944:      0.0001:    YES   
*:          24256:CCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCC)C=C1                                                                                                                                                              :     10.7746:     13.0200:     15.7582:     -2.7382:      0.0001:    YES   
*:          24274:CC[C]1(C)CC[CH](C)C2=C3CCC(=O)C3=C(C)C=C12                                                                                                                                                                          :      0.9357:      4.8100:      4.8810:     -0.0710:      0.0001:    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   
*:          24293:CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2                                                                                                                                                                             :      4.1423:      6.0220:      8.4259:     -2.4039:      0.0000:    YES   
*:          24322:CC1(C)O[CH]2O[CH]3[CH](CNCCO)O[CH](O[CH]3[CH]2O1)C4=CC=CC=C4                                                                                                                                                        :     12.5303:     20.6180:     17.6992:      2.9188:      0.0002:    YES   
*:          24330:C1CN(CCO1)CCN2CC[CH](C2)C3=CNC4=C3C=CC=C4                                                                                                                                                                           :      9.6026:     14.7700:     14.4625:      0.3075:      0.0001:    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   
*:          24355:O=C(C[N+]12CN3CN(CN(C3)C1)C2)C4=CC5=C(CCCC5)C=C4                                                                                                                                                                    :     16.1336:     11.5290:     21.6827:    -10.1537:      0.0002:    YES   
*:          24404:CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2                                                                                                                                                                                   :      3.3573:      9.0350:      7.5581:      1.4769:      0.0000:    YES   
*:          24439:CCN(CC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                          :     10.1846:     17.6270:     15.1059:      2.5211:      0.0001:    YES   
*:          24451:CCCCCOC(=O)C1=CC=C(NC(=O)CNCC(C)C)C=C1                                                                                                                                                                              :      7.0348:     11.8860:     11.6237:      0.2623:      0.0000:    YES   
*:          24468:COC(OC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                                 :     11.8458:     16.7960:     16.9424:     -0.1464:      0.0001:    YES   
*:          24493:CCCC[CH](CC)CO[CH](C)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                           :      4.4561:      7.3390:      8.7729:     -1.4339:      0.0000:    YES   
*:          24508:CC1=CC(=CC(=C1O)CNC2CCCCC2)C(C)(C)C                                                                                                                                                                                 :      4.6213:      9.1400:      8.9555:      0.1845:      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   
*:          24551:CCCCCCCCCCCCC=C[CH]1CC(=O)OC1=O                                                                                                                                                                                     :      1.5437:      3.1370:      5.5531:     -2.4161:      0.0000:    YES   
*:          24563:CCN(CC)CCOC1=C(C=CC=C1C(C)C)C(C)C                                                                                                                                                                                   :      1.8825:      5.8540:      5.9276:     -0.0736:      0.0000:    YES   
*:          24631:CCCCCC[C](C)(O)C#C[C](C)(O)CCCCCC                                                                                                                                                                                   :      2.5629:      6.1200:      6.6799:     -0.5599:      0.0001:    YES   
*:          24656:CCCCCCCCC=CCCCCCCCC(N)=O                                                                                                                                                                                            :      0.3988:      6.0380:      4.2874:      1.7506:      0.0000:    YES   
*:          24686:CCCCCCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                       :      2.8217:      5.1000:      6.9659:     -1.8659:      0.0000:    YES   
*:          24715:CCCCN(CCCC)CCCCCCCCCCO                                                                                                                                                                                              :      0.7282:      7.0290:      4.6515:      2.3775:      0.0000:    YES   
*:          24717:CCCCCCCCCCSCN(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                     :     11.6653:     12.2010:     16.7428:     -4.5418:      0.0001:    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   
*:          24754:[O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                      :      6.8727:     11.6230:     11.4445:      0.1785:      0.0001:    YES   
*:          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   
*:          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   
*:          24844:C(SC1=NC=NC2=C1N(CC3=CC=CC=C3)C=N2)C4=CC=CC=C4                                                                                                                                                                      :      7.9426:     10.5040:     12.6273:     -2.1233:      0.0001:    YES   
*:          24846:CC1=C(C=CC=C1)C2=NC3=C(N)N=C(N=C3N=C2N)C4=CC=CC=C4                                                                                                                                                                  :     10.5800:     18.9030:     15.5431:      3.3599:      0.0001:    YES   
*:          24856:COC1=C(OCOC2=C(OC)C=C(C=C2)C(=O)C(O)=O)C=CC(=C1)C(=O)C(O)=O                                                                                                                                                         :     14.0851:     22.5090:     19.4181:      3.0909:      0.0001:    YES   
*:          24857:CC1=C2C=CC=CC2=C(CC3=C(C=CC=C3)C(O)=O)C=C1                                                                                                                                                                          :      5.5468:      8.9830:      9.9787:     -0.9957:      0.0001:    YES   
*:          24861:O=S(=O)(SC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      3.1107:      7.9030:      7.2855:      0.6175:      0.0001:    YES   
*:          24894:O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC(=C3)N4CCCCC4                                                                                                                                                                        :      6.2569:     10.2830:     10.7638:     -0.4808:      0.0001:    YES   
*:          24907:COC1=CC(=C(OC)C=C1)NC(=O)C2=CC3=C(C=CC=C3)C=C2O                                                                                                                                                                     :      9.2481:     13.2620:     14.0705:     -0.8085:      0.0001:    YES   
*:          24923:CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NCC4=CC=CC=C4                                                                                                                                                                      :      9.4934:     16.3090:     14.3417:      1.9673:      0.0001:    YES   
*:          24971:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=C(SC)C=C3                                                                                                                                                                     :     10.9675:     17.4720:     15.9715:      1.5005:      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   
*:          24983:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O                                                                                                                                                  :     22.5359:     32.6560:     28.7607:      3.8953:      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   
*:          25008:CC(=O)C1=CC=C(CCCC2=CC=C(C=C2)C(C)=O)C=C1                                                                                                                                                                           :      2.4874:      8.5530:      6.5964:      1.9566:      0.0000:    YES   
*:          25030:C[N+]1=C(C=CC2=CC=CC=C2)C(C)(C)C3=C1C=CC=C3                                                                                                                                                                         :      8.3671:     12.3540:     13.0966:     -0.7426:      0.0001:    YES   
*:          25032:CC1=CC2=C(C=CC=C2)C=[N+]1CCCC3=CC=CC=C3                                                                                                                                                                             :      8.5768:     11.6360:     13.3284:     -1.6924:      0.0001:    YES   
*:          25038:O=C(CN1CCCCC1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                              :      3.4295:      8.1140:      7.6379:      0.4761:      0.0001:    YES   
*:          25039:CCC1=CC=C(C=C1)C(=O)CN2CCCC3=C2C=CC=C3                                                                                                                                                                              :      4.8151:      6.6680:      9.1698:     -2.5018:      0.0001:    YES   
*:          25042:COC1=CC2=C3C=CC=CC3=C(C=C2C=C1)[CH](O)CN(C)C                                                                                                                                                                        :      7.5961:     13.0930:     12.2443:      0.8487:      0.0001:    YES   
*:          25055:COC1=CC=C2[CH]3CC4=C5C(=C(OC)C=C4)O[CH]1[C]25CCN3C                                                                                                                                                                  :      6.8927:      9.7880:     11.4667:     -1.6787:      1.0003:          No
*:          25065:COC1=CC(=CC(=C1OC)OC)[CH]2NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                      :      8.1890:     13.8960:     12.8997:      0.9963:      0.0001:    YES   
*:          25081:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C                                                                                                                                                                         :      5.0963:      9.6360:      9.4806:      0.1554:      0.0001:    YES   
*:          25092:CCN(CC)CCOC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                         :      7.3198:     11.4620:     11.9388:     -0.4768:      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   
*:          25149:C[CH](CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C                                                                                                                                                                      :      6.3738:     11.3830:     10.8930:      0.4900:      0.0001:    YES   
*:          25197:CCOC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                              :      6.1214:      9.8010:     10.6139:     -0.8129:      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   
*:          25239:CC(C)=CCC[C](C)(OC(=O)C=CC1=CC=CC=C1)C=C                                                                                                                                                                            :      2.4303:      4.3870:      6.5333:     -2.1463:      0.0000:    YES   
*:          25242:C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O                                                                                                                                                               :      3.1183:     10.8510:      7.2939:      3.5571:      0.0002:    YES   
*:          25247:CCCCCC[CH](C)CC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                         :      4.1121:      7.4340:      8.3926:     -0.9586:      0.0000:    YES   
*:          25248:CC12CC3OC34C(CCC5=CC(=O)CCC45C)C1CCC2=O                                                                                                                                                                             :      3.8473:     10.3440:      8.0999:      2.2441:      0.0003:    YES   
*:          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   
*:          25263:CCN(CC)[CH](C)[CH](O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                                                                      :      6.1153:     10.7540:     10.6071:      0.1469:      0.0001:    YES   
*:          25275:CC(C)(C)C1=CC(=C(O)C(=C1)C[N+](C)(C)[O-])C2=CC=CC=C2                                                                                                                                                                :      3.1899:     17.3120:      7.3731:      9.9389:      0.0001:    YES   
*:          25279:CC[CH](CO)N[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2                                                                                                                                                                        :      5.0453:     12.1380:      9.4242:      2.7138:      0.0001:    YES   
*:          25298:CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C                                                                                                                                      :     20.8571:     24.5990:     26.9047:     -2.3057:      0.0002:    YES   
*:          25308:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N(C2CCCCC2)C3CCCCC3                                                                                                                                                                   :      6.1251:      9.8570:     10.6180:     -0.7610:      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   
*:          25322:CS[CH]1CC[CH]2[CH]3CCC4=C(C=CC(=C4)O)[CH]3CC[C]12C                                                                                                                                                                  :      4.0050:      7.9750:      8.2741:     -0.2991:      0.0002:    YES   
*:          25352:CC[N+](C)(CC)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      6.7357:     14.3960:     11.2931:      3.1029:      0.0001:    YES   
*:          25375:CN1CC[C](O)([CH](CCC(=O)N2CCCC2)C1)C3=CC=CC=C3                                                                                                                                                                      :      7.5564:     15.9550:     12.2004:      3.7546:      0.0001:    YES   
*:          25379:CCCCCCCCCCCCSC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                           :      4.0829:      8.3630:      8.3603:      0.0027:      0.0001:    YES   
*:          25407:C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CCC(=O)O2                                                                                                                                                              :      3.3298:      6.6290:      7.5277:     -0.8987:      0.0002:    YES   
*:          25411:CCCCCC(=CC1=CC=CC=C1)[CH]2OC[CH](COCC)O2                                                                                                                                                                            :      2.4782:      6.8790:      6.5863:      0.2927:      0.0000:    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   
*:          25419:CC1=CC2=C(C(=C1)C)[C](O)(CC(C)(C)C2)[CH]3CCCCN3                                                                                                                                                                     :      5.3090:      9.9070:      9.7158:      0.1912:      0.0001:    YES   
*:          25421:CCN(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                :      3.4711:      7.5240:      7.6839:     -0.1599:      0.0000:    YES   
*:          25437:CC1=C(C)C=C(NC[CH]2OC(C)(C)O[CH]2[CH]3COC(C)(C)O3)C=C1                                                                                                                                                              :      7.2119:     12.2920:     11.8195:      0.4725:      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   
*:          25453:NCCCN1CCN(CCCNC2=C3N=CC=CC3=CC=C2)CC1                                                                                                                                                                               :     10.1875:     19.6090:     15.1091:      4.4999:      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   
*:          25481:C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                                                                                               :      3.1693:      6.1980:      7.3503:     -1.1523:      0.0002:    YES   
*:          25499:CCC[CH]1O[C](C)(CCC2=CC=C(OC)C=C2)OC[CH]1CC                                                                                                                                                                         :      3.6934:      5.8660:      7.9296:     -2.0636:      0.0001:    YES   
*:          25518:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)CN(CC)CC)C=C1                                                                                                                                                                          :      9.0122:     15.0950:     13.8097:      1.2853:      0.0000:    YES   
*:          25522:CC(C)C1=C(OC(=O)N2CCCCC2)C=C(C)C(=C1)[N+](C)(C)C                                                                                                                                                                    :     10.8830:     17.7170:     15.8780:      1.8390:      0.0001:    YES   
*:          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   
*:          25548:CC(C)[CH]([CH](O)CC[N+]1(C)CCCCC1)C2=CC=CC=C2                                                                                                                                                                       :      8.0815:     17.3580:     12.7808:      4.5772:      0.0001:    YES   
*:          25572:CCC[CH](C1CCCC1)C(=O)OCCN2[CH](C)CCC2(C)C                                                                                                                                                                           :      2.9487:      6.0490:      7.1064:     -1.0574:      0.0000:    YES   
*:          25609:CCCCCCCCCC[N+]1(C)C[CH]2CCCC[CH]2C1                                                                                                                                                                                 :      4.6526:     11.4450:      8.9901:      2.4549:      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   
*:          25651:[O-][N+](=O)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=CC=C(C=C24)[N+]([O-])=O                                                                                                                                                  :      5.8588:     10.5210:     10.3236:      0.1974:      0.0002:    YES   
*:          25677:C1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                          :      2.7536:      5.7140:      6.8907:     -1.1767:      0.0001:    YES   
*:          25678:C1=CC2=CC=CC(=C2C=C1)C3=CC=CC4=C3C=CC=C4                                                                                                                                                                            :      3.4029:      5.4050:      7.6085:     -2.2035:      0.0001:    YES   
*:          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   
*:          25701:O(C1=CC=CC=C1)C2=NC3=CC=CC=C3C(=N2)OC4=CC=CC=C4                                                                                                                                                                     :      8.2179:      7.9470:     12.9317:     -4.9847:      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   
*:          25746:OC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3O                                                                                                                                                                        :      4.6541:     13.3700:      8.9918:      4.3782:      0.0001:    YES   
*:          25752:O=C1O[C](SC2=CC=CC=C2)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                     :      5.0886:      8.6600:      9.4721:     -0.8121:      0.0001:    YES   
*:          25762:OC1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(O)C=C4                                                                                                                                                                  :      9.0235:     15.0470:     13.8223:      1.2247:      0.0001:    YES   
*:          25780:NC(=O)C1(C2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                      :      6.1046:     11.6880:     10.5954:      1.0926:      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   
*:          25789:OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O                                                                                                                                               :     19.1553:     28.6250:     25.0233:      3.6017:      0.0002:    YES   
*:          25792:NS(=O)(=O)C1=CC=CC2=C1C=CC(=C2)N=NC3=CC=CC4=C(C=CC=C34)S(O)(=O)=O                                                                                                                                                   :     12.4039:     17.2900:     17.5594:     -0.2694:      0.0002:    YES   
*:          25800:CN1C2=C(SC3=C1C=CC(=C3)C=C4SC(=S)N(CC=C)C4=O)C=CC=C2                                                                                                                                                                :      7.7905:     12.2020:     12.4591:     -0.2571:      0.0002:    YES   
*:          25808:OC1=C(C=CC=C1)C=NC2=CC=C(C=C2)N=CC3=C(O)C=CC=C3                                                                                                                                                                     :      7.7718:     13.7100:     12.4385:      1.2715:      0.0001:    YES   
*:          25848:C1=CC=C(C=C1)[CH]2[CH](N2C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                    :      4.1495:      6.6090:      8.4339:     -1.8249:      0.0001:    YES   
*:          25860:CC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                :      9.9677:      9.1790:     14.8661:     -5.6871:      0.0002:    YES   
*:          25888:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=C(O)C=C3)C                                                                                                                                                                  :      9.3043:     11.2930:     14.1327:     -2.8397:      0.0001:    YES   
*:          25909:COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      2.7351:      6.3430:      6.8702:     -0.5272:      0.0001:    YES   
*:          25918:OC(COC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      3.4981:      9.9960:      7.7138:      2.2822:      0.0001:    YES   
*:          25921:COC1=CC=C(C=CC(=O)C=CC=CC2=CC=CC=C2)C=C1                                                                                                                                                                            :      2.5642:      8.6860:      6.6813:      2.0047:      0.0000:    YES   
*:          25963:CC1=C(N)C=CC(=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3                                                                                                                                                                   :      7.7621:     12.1770:     12.4277:     -0.2507:      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   
*:          25992:CN1C(=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N(C)C1=O)N                                                                                                                                                             :     13.5379:     17.5880:     18.8131:     -1.2251:      0.0001:    YES   
*:          26020:C1CN(CCO1)CCOC2=C(C3=CC=CC=C3)C4=C(O2)C=CC=C4                                                                                                                                                                       :      7.6701:     10.9670:     12.3261:     -1.3591:      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   
*:          26035:N#CC(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      5.4736:     11.9240:      9.8977:      2.0263:      0.0001:    YES   
*:          26036:NC(=O)CN1CCC(CC1)=C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                         :      6.3615:     12.5730:     10.8793:      1.6937:      0.0001:    YES   
*:          26076:CC[C](C)(OC(=O)C1=CC=C(C=C1)C(=O)O[C](C)(CC)C#C)C#C                                                                                                                                                                 :      5.7845:      7.2340:     10.2414:     -3.0074:      0.0002:    YES   
*:          26110:COC1=C(O)C=CC(=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C                                                                                                                                                                  :     11.6122:     17.5640:     16.6842:      0.8798:      0.0001:    YES   
*:          26124:C[C](O)([CH](C(=O)N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                  :      6.7696:     15.8100:     11.3305:      4.4795:      0.0001:    YES   
*:          26129:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=CC(=O)C(=CC=C23)SC)OC                                                                                                                                                              :      8.8594:     15.5230:     13.6409:      1.8821:      0.0001:    YES   
*:          26134:OCCN[CH](CC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2                                                                                                                                                                     :      8.8104:     15.1020:     13.5867:      1.5153:      0.0001:    YES   
*:          26137:COC1=CC(=CC(=C1OC)OC)[CH]2N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                   :      7.6190:     13.5540:     12.2695:      1.2845:      0.0001:    YES   
*:          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   
*:          26145:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3=CC=CC=C3                                                                                                                                                                          :      9.2029:     13.1880:     14.0206:     -0.8326:      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   
*:          26161:COC(C(=O)N1CCN(C)CC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                       :      7.0009:     14.0730:     11.5862:      2.4868:      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   
*:          26187:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                                                        :     12.3066:     16.1440:     17.4519:     -1.3079:      0.0001:    YES   
*:          26218:CC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                            :      3.1230:      6.4440:      7.2991:     -0.8551:      0.0001:    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   
*:          26257:COC1=C(C=CC=C1)[CH](O)[CH](N2CCCC2)C3=C(OC)C=CC=C3                                                                                                                                                                  :      7.4858:     13.5030:     12.1223:      1.3807:      0.0001:    YES   
*:          26266:CCN(CCO)[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                   :      8.3463:     14.7520:     13.0736:      1.6784:      0.0001:    YES   
*:          26277:C1CN(CCN1CCC2=CC=CC=C2)CCC3=CC=CC=C3                                                                                                                                                                                :      5.3513:      9.9140:      9.7625:      0.1515:      0.0001:    YES   
*:          26289:C[CH]1CN(CCO)CCN1C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                          :      6.7200:     14.3520:     11.2756:      3.0764:      0.0001:    YES   
*:          26301:CCN(CC)CCCNC1=C2N=C3C=CC=CC3=NC2=CC(=C1)OC                                                                                                                                                                          :     10.3433:     14.7060:     15.2814:     -0.5754:      0.0001:    YES   
*:          26321:CC[CH]([CH](CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                      :      2.8316:      5.1590:      6.9770:     -1.8180:      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   
*:          26354:C[CH]1CCCN1CCSC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                     :      4.2509:      8.2620:      8.5461:     -0.2841:      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   
*:          26360:C[CH](CN1CCCC1)OC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                   :      4.8189:      7.8120:      9.1740:     -1.3620:      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   
*:          26390:CCOC(=O)C1=C(C)C(=C(C)N1)C(C)C2=C(C)NC(=C2C)C(=O)OCC                                                                                                                                                                :      8.6967:     12.7080:     13.4610:     -0.7530:      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   
*:          26404:C[CH]1C=C2[CH]3CC[CH](O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                           :      3.0367:      8.3130:      7.2036:      1.1094:      0.0002:    YES   
*:          26407:CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C[C]4(C)[CH]3CC[C]12C                                                                                                                                                             :      2.2392:      7.3110:      6.3220:      0.9890:      0.0002:    YES   
*:          26409:C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                           :      4.6005:     11.7470:      8.9325:      2.8145:      0.0002:    YES   
*:          26414:CCOC(=O)C(C1CCCCCC1)(C(=O)OCC)C2=CC=CC=C2                                                                                                                                                                           :      3.6742:      6.7210:      7.9084:     -1.1874:      0.0000:    YES   
*:          26446:C[CH]1CN(C[CH](C)O1)C(=O)[CH]2CCCN(CCC3=CC=CC=C3)C2                                                                                                                                                                 :      7.4459:     13.4470:     12.0782:      1.3688:      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   
*:          26487:CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCC                                                                                                                                                                               :      3.4164:      5.4200:      7.6235:     -2.2035:      0.0000:    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   
*:          26511:CCCOC1=CC(=C(C(=O)OCCCN2CCC[CH]2C)C(=C1)C)C                                                                                                                                                                         :      5.0960:      8.4010:      9.4804:     -1.0794:      0.0001:    YES   
*:          26523:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCCCCCN                                                                                                                                                                                 :      5.6063:     13.3810:     10.0444:      3.3366:      0.0001:    YES   
*:          26542:CCCCOC(=O)C1=CC=C(NC(=O)CCCCN(CC)CC)C=C1                                                                                                                                                                            :      6.3772:     12.7210:     10.8967:      1.8243:      0.0000:    YES   
*:          26571:C[CH]1[CH]2CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]3[C]2(C)CCC1=O                                                                                                                                                         :      2.0180:      8.0730:      6.0774:      1.9956:      0.0002:    YES   
*:          26584:CCCCCCCCCCCCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                                              :      2.4249:      5.8210:      6.5273:     -0.7063:      0.0001:    YES   
*:          26615:CCCCCCCCC1=CC=C(OCCOCCN(C)C)C=C1                                                                                                                                                                                    :      2.8676:      7.5830:      7.0167:      0.5663:      0.0000:    YES   
*:          26636:CCCCOCCOCCOC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                   :      0.3540:      6.1850:      4.2379:      1.9471:      0.0000:    YES   
*:          26648:CCN(CC)CCOC(=O)C(C1CCCC1)C(=O)OCCN(CC)CC                                                                                                                                                                            :      7.2911:     11.9910:     11.9071:      0.0839:      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   
*:          26709:CC(C)[N+]1(CC[N+](C(C)C)(C(C)C)[CH]2CCCC[CH]12)C(C)C                                                                                                                                                                :     11.0390:     17.1380:     16.0505:      1.0875:      0.0001:    YES   
*:          26717:C1=CC=C2N=C3C4=CC=CC=C4C5=C(C=CC=C5)C3=CC2=C1                                                                                                                                                                       :      3.9025:      9.1940:      8.1608:      1.0332:      0.0002:    YES   
*:          26730:NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)C4=CC=CC=C4)C=C1                                                                                                                                                              :     10.9268:     18.5930:     15.9264:      2.6666:      0.0001:    YES   
*:          26742:O=C(NC1=C2C=CC=CC2=CC=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                                        :      6.0065:     10.9360:     10.4869:      0.4491:      0.0001:    YES   
*:          26751:O=CC1=CC=C(C=C1)N(C2=CC=C(C=O)C=C2)C3=CC=C(C=O)C=C3                                                                                                                                                                 :      6.7939:     13.0770:     11.3574:      1.7196:      0.0001:    YES   
*:          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   
*:          26789:OC1=C(C=CC=C1)C(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                   :      5.1165:     13.9590:      9.5030:      4.4560:      0.0001:    YES   
*:          26822:COC1=CC=C(C=C1)[C]2(O)[CH](C(=O)C3=C2C=CC=C3)C4=CC=CC=N4                                                                                                                                                            :      8.3196:     16.0550:     13.0441:      3.0109:      0.0001:    YES   
*:          26845:[O-][N+](=O)C1=CC(=C(OC2=CC=C(CCCC3=CC=CC=C3)C=C2)C=C1)[N+]([O-])=O                                                                                                                                                 :      6.5004:      9.5410:     11.0329:     -1.4919:      0.0001:    YES   
*:          26867:COC1=CC=CC(=C1)C2=C(C)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC2=O                                                                                                                                                            :      8.7276:     11.3790:     13.4951:     -2.1161:      0.0001:    YES   
*:          26871:C=CC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                   :      9.7357:     15.1030:     14.6097:      0.4933:      0.0001:    YES   
*:          26879:O=C1[CH]2CCCC[CH]2C(=O)N1C3=CC4=C(C=C3)C5=CC=CC=C5C4                                                                                                                                                                :      5.4609:      8.2560:      9.8837:     -1.6277:      0.0002:    YES   
*:          26920:COC1=CC(=CC=C1O)C=C2CCC(=CC3=CC(=C(O)C=C3)OC)C2=O                                                                                                                                                                   :      8.8508:     17.9470:     13.6314:      4.3156:      0.0001:    YES   
*:          26978:COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OC                                                                                                                                           :      8.4994:     12.8790:     13.2428:     -0.3638:      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   
*:          26997:O=C1OC2=C(C=CC=C2)[C]1(CCCN3CCOCC3)C4=CC=CC=C4                                                                                                                                                                      :      5.5533:     10.8180:      9.9858:      0.8322:      0.0001:    YES   
*:          27006:OC(=O)C1C2CCC(O2)C1C(=O)NC3=NC(=CC=C3)NC(=O)C4C5CCC(O5)C4C(O)=O                                                                                                                                                     :     19.0009:     29.2920:     24.8526:      4.4394:      0.0003:    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   
*:          27051:CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      4.4563:      9.6680:      8.7730:      0.8950:      0.0000:    YES   
*:          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   
*:          27060:CCC(CC)C(=O)OC1=C(C=CC=C1C(=O)N(C)C)C2=CC=CC=C2                                                                                                                                                                     :      5.8865:     10.5140:     10.3542:      0.1598:      0.0001:    YES   
*:          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   
*:          27112:CC[CH](C)C1=CC=C(OC[CH](C)OC(=O)CC2=CC=CC=C2)C=C1                                                                                                                                                                   :      3.7274:      6.5540:      7.9673:     -1.4133:      0.0001:    YES   
*:          27117:CC(C)=C[CH]1[CH](C(=O)OCC2=C(CC=C)C=C3OCOC3=C2)C1(C)C                                                                                                                                                               :      4.4102:      6.9790:      8.7221:     -1.7431:      0.0001:    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   
*:          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   
*:          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   
*:          27168:OCCN1CCN(CC1)C[CH](O)CN2C3=C(SC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                  :     12.0468:     18.5920:     17.1647:      1.4273:      0.0002:    YES   
*:          27186:CCOC1=CC2=C(C=CN=C2C=C1)[CH](O)[CH]3C[CH]4CCN3C[CH]4CC                                                                                                                                                              :      7.8484:     14.8150:     12.5231:      2.2919:      0.0002:    YES   
*:          27223:CC(=O)[CH]1CC[CH]2[CH]3C[CH](O)C4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                  :      5.7006:     15.0430:     10.1487:      4.8943:      0.0002:    YES   
*:          27227:CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                      :      5.8235:     11.4120:     10.2846:      1.1274:      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   
*:          27258:C[CH]1CCN(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)[CH]1C                                                                                                                                                               :      4.3958:      7.6900:      8.7062:     -1.0162:      0.0001:    YES   
*:          27273:CCN(CC)CC[C](CCC1=CC=CC=C1)(C(=O)OC)C2=CC=CS2                                                                                                                                                                       :      5.0210:      8.7720:      9.3974:     -0.6254:      0.0001:    YES   
*:          27293:CCCN(CCC)C[CH](O)C1=CC2=C(C=C1)C=C3CCCCC3=N2                                                                                                                                                                        :      5.6897:     13.2690:     10.1367:      3.1323:      0.0001:    YES   
*:          27308:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C=C                                                                                                                                                             :      3.3516:      8.3340:      7.5518:      0.7822:      0.0002:    YES   
*:          27315:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO                                                                                                                                                           :      3.0697:      7.9960:      7.2402:      0.7558:      0.0002:    YES   
*:          27350:CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                  :      8.4788:     15.9550:     13.2201:      2.7349:      0.0001:    YES   
*:          27359:COC1=CC(=C2N=CC=CC2=C1)NCCCCCC[CH]3CCCCN3                                                                                                                                                                           :      6.5712:     13.3950:     11.1112:      2.2838:      0.0001:    YES   
*:          27363:CCCCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3CCCC3                                                                                                                                                                            :      8.4648:     13.1770:     13.2046:     -0.0276:      0.0001:    YES   
*:          27386:CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                          :      2.9280:      7.9320:      7.0835:      0.8485:      0.0002:    YES   
*:          27411:CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                  :      6.1686:      9.4800:     10.6660:     -1.1860:      0.0000:    YES   
*:          27416:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NC1=CC=CC=C1                                                                                                                                                                           :      5.5540:      8.6290:      9.9866:     -1.3576:      0.0000:    YES   
*:          27427:COC1=CC(=C2N=CC=CC2=C1)NCCCN(CC(C)C)CC(C)C                                                                                                                                                                          :      5.9516:     12.8210:     10.4262:      2.3948:      0.0001:    YES   
*:          27430:CCC(CC)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CC(C)C                                                                                                                                                                          :      6.9266:     12.8210:     11.5041:      1.3169:      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   
*:          27458:CC(=O)O[CH]1CC[CH]2[CH]3CC[CH]4CCCC[C]4(C)[CH]3CC[C]12C                                                                                                                                                             :      1.7834:      2.9630:      5.8181:     -2.8551:      0.0002:    YES   
*:          27463:CC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                      :      4.9771:      5.7570:      9.3489:     -3.5919:      0.0002:    YES   
*:          27465:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCCO[C]4(C)CC[CH]23)C1                                                                                                                                                        :      2.0537:      5.9170:      6.1170:     -0.2000:      0.0002:    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   
*:          27495:CCCCCCCCCCCCC1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                  :      3.6452:      8.1170:      7.8764:      0.2406:      0.0000:    YES   
*:          27512:CCCCCCCCOC(=O)C(=CC)C(=O)OCCCCCCCC                                                                                                                                                                                  :      2.0291:      4.9390:      6.0898:     -1.1508:      0.0000:    YES   
*:          27591:CC1=CC=CC2=C1OC3=C(C=CC=C3)[CH]2N4C(=S)SC(=CC5=CC=CS5)C4=O                                                                                                                                                          :      6.3280:     11.7540:     10.8423:      0.9117:      1.0003:          No
*:          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   
*:          27607:O=C1OC(=O)[CH]2[CH]1[CH](N3[CH]4[CH]([CH](N23)C5=CC=CC=C5)C(=O)OC4=O)C6=CC=CC=C6                                                                                                                                    :     12.8314:     14.1140:     18.0320:     -3.9180:      0.0004:    YES   
*:          27610:O=C(OCCCCOC(=O)N1C(=O)C2=CC=CC=C2C1=O)N3C(=O)C4=CC=CC=C4C3=O                                                                                                                                                        :     13.2693:     21.5590:     18.5161:      3.0429:      0.0002:    YES   
*:          27627:O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                    :      3.7429:     10.7120:      7.9844:      2.7276:      0.0001:    YES   
*:          27677:O=C(NC(=S)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                         :     11.4670:     15.0370:     16.5236:     -1.4866:      0.0001:    YES   
*:          27722:CN(C)C1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3                                                                                                                                                                    :      6.3480:      7.3130:     10.8644:     -3.5514:      0.0001:    YES   
*:          27736:CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)=NNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                            :      7.9000:     10.5780:     12.5803:     -2.0023:      0.0001:    YES   
*:          27750:CC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      4.6817:      6.9140:      9.0223:     -2.1083:      0.0001:    YES   
*:          27787:CC1=CC=C(C)N1C2=CC=C(C=C2)S(=O)(=O)C3=CC=C(NC(=O)CCC(O)=O)C=C3                                                                                                                                                      :     13.1736:     22.6780:     18.4104:      4.2676:      0.0001:    YES   
*:          27833:O[CH](CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      5.8272:     12.0300:     10.2887:      1.7413:      0.0001:    YES   
*:          27838:COC1=CC=C(C=C1)[C](O)(CNCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                    :      7.7518:     13.6000:     12.4163:      1.1837:      0.0001:    YES   
*:          27848:NC1=NC2=NC(=NC(=C2N=C1C3=CC=C(C=C3)N(CCO)CCO)N)C4=CC=CC=C4                                                                                                                                                          :     16.3999:     26.3710:     21.9772:      4.3938:      0.0002:    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   
*:          27890:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]([CH](CO)[CH](O)C3=C2C=C4OCOC4=C3)C(O)=O                                                                                                                                              :     12.7551:     20.8830:     17.9477:      2.9353:      0.0002:    YES   
*:          27900:CC1(C)CCC(=O)C2=C1OC3=C(C2C4=CC=CC=N4)C(=O)CCC3(C)C                                                                                                                                                                 :      6.4267:     11.8120:     10.9514:      0.8606:      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   
*:          27908:N#CC(CCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      4.5911:      9.6230:      8.9222:      0.7008:      0.0001:    YES   
*:          27911:CCN(CC)C[CH](O)C1=C2C=C(OC)C=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                 :      9.2104:     15.8360:     14.0289:      1.8071:      0.0001:    YES   
*:          27928:COC1=C(O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)C=O                                                                                                                                     :     13.0733:     20.5160:     18.2995:      2.2165:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                               :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27942:CC(C)C1=CC2=C(C=C1)C3=CC(=CC(=C3C=C2)C)[CH](O)CN(C)C                                                                                                                                                                :      6.4228:     11.5330:     10.9471:      0.5859:      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   
*:          27985:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C]5(OC(=O)[CH](O)[CH]5O)[C]4(C)CC(=O)[CH]23                                                                                                                                         :      9.1641:     12.5330:     13.9777:     -1.4447:      0.0004:    YES   
*:          28005:CN1[CH](CCC[CH]1CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3                                                                                                                                                                   :      7.3044:     14.0830:     11.9218:      2.1612:      0.0001:    YES   
*:          28009:CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                             :     12.4884:     18.0590:     17.6528:      0.4062:      0.0001:    YES   
*:          28014:CCCCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                       :      5.7106:      9.8360:     10.1597:     -0.3237:      0.0001:    YES   
*:          28025:CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C                                                                                                                                                                    :      5.6570:     12.7030:     10.1005:      2.6025:      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   
*:          28044:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]45OCCC5=O                                                                                                                                                           :      3.2356:      8.6250:      7.4236:      1.2014:      0.0004:    YES   
*:          28086:CCN(CC)CCCNC1=NC(=CC(=N1)NC2=CC3=C(N)C=C(C)N=C3C=C2)C                                                                                                                                                               :     14.0741:     18.8760:     19.4059:     -0.5299:      0.0001:    YES   
*:          28107:CCCCCCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)C=C1                                                                                                                                                              :     13.0770:     19.6310:     18.3036:      1.3274:      0.0001:    YES   
*:          28152:CCN(CC)C1=CC(=C(CCC2=C(N)C=C(C=C2)N(CC)CC)C=C1)N                                                                                                                                                                    :      8.3117:     13.2040:     13.0354:      0.1686:      0.0001:    YES   
*:          28166:CCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC                                                                                                                                                                             :      3.1244:      5.1740:      7.3006:     -2.1266:      0.0000:    YES   
*:          28169:CCCCOC(=O)C1=CC=CC(=C1)C(=O)OCCCCCCCC(C)C                                                                                                                                                                           :      3.1530:      5.1740:      7.3323:     -2.1583:      0.0000:    YES   
*:          28175:CCOC(=O)[CH]1CC[CH](OC(C)=O)[CH](C1)O[CH]2C[CH](CC[CH]2OC(C)=O)C(=O)OCC                                                                                                                                             :      9.1130:     12.7930:     13.9212:     -1.1282:      0.0001:    YES   
*:          28204:CCCCOC1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                          :      8.2851:     12.8630:     13.0060:     -0.1430:      0.0001:    YES   
*:          28223:CCCCCN(CCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                             :      5.3524:     10.7670:      9.7638:      1.0032:      0.0001:    YES   
*:          28253:CCCC[CH](CC)C(=O)OCCCNC(=O)[CH](C)OC(=O)[CH](CC)CCCC                                                                                                                                                                :      6.4824:     10.1610:     11.0130:     -0.8520:      0.0001:    YES   
*:          28385:CN(C)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                               :      8.3053:     10.4530:     13.0283:     -2.5753:      0.0001:    YES   
*:          28399:CC1=CC=C(SC=C(SC2=CC=C(C)C=C2)SC3=CC=C(C)C=C3)C=C1                                                                                                                                                                  :      3.0300:      7.5200:      7.1963:      0.3237:      0.0001:    YES   
*:          28401:O[CH]([CH](N1CCC2=C(C1)C=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                              :      5.3549:     12.3430:      9.7666:      2.5764:      0.0001:    YES   
*:          28427:CC(C)(O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                     :      4.3028:      8.3570:      8.6033:     -0.2463:      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   
*:          28464:CCN(CC)CCN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=C(OC)C=C2                                                                                                                                                                   :      7.1901:     11.4190:     11.7954:     -0.3764:      0.0002:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                                                              :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          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   
*:          28495:CCOC(=O)CC[CH](NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1)C(=O)OCC                                                                                                                                                 :     11.0788:     16.0890:     16.0945:     -0.0055:      0.0001:    YES   
*:          28500:CC1=CC2=C(OC3(CC2(C)C)CC(C)(C)C4=C(O3)C=CC(=C4)C)C=C1                                                                                                                                                               :      4.7021:      5.6620:      9.0448:     -3.3828:      0.0002:    YES   
*:          28501:OC1=C(CCC[CH]2CC[CH]3CCCC[CH]3C2)C(=O)C4=C(C=CC=C4)C1=O                                                                                                                                                             :      3.8613:      7.6540:      8.1153:     -0.4613:      0.0001:    YES   
*:          28504:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3C=CC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]12C                                                                                                                                             :      9.1940:     12.8240:     14.0108:     -1.1868:      0.0004:    YES   
*:          28531:OC1=C(CN2CCOCC2)C=C(OCC3=CC=CC=C3)C=C1CN4CCOCC4                                                                                                                                                                     :     10.0981:     19.4250:     15.0103:      4.4147:      0.0001:    YES   
*:          28536:CC1=CC(=CC(=C1O)CC2=C(O)C(=CC(=C2)C(C)(C)C)C=O)C(C)(C)C                                                                                                                                                             :      5.5628:      9.9210:      9.9963:     -0.0753:      0.0001:    YES   
*:          28546:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]13C                                                                                                                                              :      7.4637:     12.6780:     12.0979:      0.5801:      0.0003:    YES   
*:          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   
*:          28571:CCOC(=O)[CH](N(CCCN(CC)CC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                   :      6.0429:      9.1730:     10.5271:     -1.3541:      0.0001:    YES   
*:          28580:CC1=CC(=C(O)C(=C1)C(C)(C)C)CC2=C(O)C(=CC(=C2)C)C(C)(C)C                                                                                                                                                             :      5.1930:     10.3750:      9.5875:      0.7875:      0.0001:    YES   
*:          28581:COC1=CC=C(C=C1)C(C[CH](C)CC(C)(C)C)C2=CC=C(OC)C=C2                                                                                                                                                                  :      1.4398:      4.7900:      5.4382:     -0.6482:      0.0001:    YES   
*:          28586:CC(=O)OCC=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                     :      6.0542:     10.8120:     10.5396:      0.2724:      0.0002:    YES   
*:          28612:C[CH]1CC(C)(C)CN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                              :      3.4148:      7.4440:      7.6217:     -0.1777:      0.0001:    YES   
*:          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   
*:          28662:C[CH](OC(=O)NC1=CC=C(C)C(=C1)NC(=O)O[CH](C)N2CCCCC2)N3CCCCC3                                                                                                                                                        :     14.9378:     13.5470:     20.3608:     -6.8138:      0.0001:    YES   
*:          28681:CCCCOC1=C(C=CC=C1NC(=O)CN2CCOCC2)C(=O)OCCN(CC)CC                                                                                                                                                                    :     10.8148:     18.3640:     15.8026:      2.5614:      0.0001:    YES   
*:          28686:CCC[CH](C)C1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                     :      7.3521:     11.4700:     11.9745:     -0.5045:      0.0001:    YES   
*:          28689:CCCCCCCCCCCCC1=CC=C(OC(=O)OCCCC)C=C1                                                                                                                                                                                :      2.1793:      1.8730:      6.2557:     -4.3827:      0.0000:    YES   
*:          28693:CCCCCCCCCCCC[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                            :      1.3994:      6.7120:      5.3935:      1.3185:      0.0000:    YES   
*:          28698:CCCCCCCCCCCCCCCCNC(=O)NC1=CC=CC=C1                                                                                                                                                                                  :      4.5674:      7.5090:      8.8959:     -1.3869:      0.0000:    YES   
*:          28716:CCCCCCCCC=CCCCCCCCC(=O)OCCCCC                                                                                                                                                                                       :     -0.1457:      1.3510:      3.6855:     -2.3345:      0.0000:    YES   
*:          28723:CCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                  :      0.8500:      3.6360:      4.7862:     -1.1502:      0.0000:    YES   
*:          28726:CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)C                                                                                                                                                                                    :     -0.3691:      1.2950:      3.4384:     -2.1434:      0.0000:    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   
*:          28802:COC1=C(C=CC=C1)C(=O)OC2=C(C(C)=O)C(=CC=C2)OC(=O)C3=C(OC)C=CC=C3                                                                                                                                                     :     10.4356:     12.7100:     15.3834:     -2.6734:      0.0001:    YES   
*:          28810:NC1=C(CC(C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5)C=CC=C1                                                                                                                                                                :     10.8907:     15.3090:     15.8866:     -0.5776:      0.0002:    YES   
*:          28812:C(OC1=NC(=NC(=N1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                            :     10.5434:     10.0010:     15.5025:     -5.5015:      0.0001:    YES   
*:          28818:CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=C2C=C(NC(C)=O)C=C4                                                                                                                                                              :      9.0566:     13.4530:     13.8588:     -0.4058:      0.0001:    YES   
*:          28838:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                                                         :     19.2105:     21.2770:     25.0844:     -3.8074:      0.0004:    YES   
*:          28842:COC1=CC2=C(C=C1OC(C)=O)[CH]([CH]3COC(=O)[CH]3C2)C4=CC=C(OC(C)=O)C(=C4)OC                                                                                                                                            :     10.5216:     12.6600:     15.4784:     -2.8184:      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   
*:          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   
*:          28924:C[CH]1C[CH](C)C(=O)[CH](C1)[CH](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)C3=CC=CC=C3                                                                                                                                           :      9.6958:     16.5160:     14.5656:      1.9504:      0.0001:    YES   
*:          28930:CC(=O)CC(=NCCNCCN=C(CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                 :      7.7854:     15.1800:     12.4535:      2.7265:      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   
*:          28945:C[CH](CN(C)C)OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(O[CH](C)CN(C)C)C=C1                                                                                                                                                    :     11.6984:     17.0710:     16.7795:      0.2915:      0.0001:    YES   
*:          28973:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)NC(=N)NC(=N)NC1=CC=CC=C1                                                                                                                           :     22.7269:     30.3210:     28.9718:      1.3492:      0.0001:    YES   
*:          29016:CCOC1=CC=C(CCNC(=O)CC2=CC(=C(OCC)C=C2)OCC)C=C1OCC                                                                                                                                                                   :      8.3080:     14.0930:     13.0312:      1.0618:      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   
*:          29045:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[C]4(O)C(=O)COC(C)=O)[CH]3CCC2=CC1=O                                                                                                                                       :      7.7276:     11.0820:     12.3896:     -1.3076:      0.0002:    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   
*:          29072:CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                :      2.0670:      6.3530:      6.1316:      0.2214:      0.0000:    YES   
*:          29086:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)C3=CC[C]12C                                                                                                                                                 :      4.5560:      9.3980:      8.8833:      0.5147:      0.0002:    YES   
*:          29087:CCCCCC[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)CCCCCC                                                                                                                                                                 :      4.3890:      4.9280:      8.6987:     -3.7707:      0.0000:    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   
*:          29143:CCCCOC(=O)C[CH](S[CH](CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC                                                                                                                                                             :      6.5528:     11.8760:     11.0909:      0.7851:      0.0001:    YES   
*:          29148:CCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                            :      7.3989:     14.1170:     12.0263:      2.0907:      0.0000:    YES   
*:          29185:CCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                                                                                            :     -3.4001:     -0.4470:      0.0876:     -0.5346:      0.0000:    YES   
*:          29187:CCCCCCCCCCCCOCCCCCCCCCCCC                                                                                                                                                                                           :     -2.8097:      0.3580:      0.7403:     -0.3823:      0.0000:    YES   
*:          29208:O=C(C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                               :      3.3482:      7.9390:      7.5480:      0.3910:      0.0001:    YES   
*:          29213:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC4=C5C=CC=CC5=CC=C4C=C3                                                                                                                                                             :     10.6118:     16.7300:     15.5782:      1.1518:      0.0002:    YES   
*:          29226:O=C(C[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2)C4=CC=CC=C4                                                                                                                                                               :      2.9573:      8.0810:      7.1159:      0.9651:      0.0001:    YES   
*:          29287:COC1=CC=C(C=C1)N(CCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                             :      7.7083:     13.4930:     12.3683:      1.1247:      0.0001:    YES   
*:          29306:CC1=CC2=C(C=CC=C2)C=[N+]1CCCCC[N+]3=CC4=CC=CC=C4C=C3C                                                                                                                                                               :     15.7360:     13.9550:     21.2432:     -7.2882:      0.0001:    YES   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                                                                 :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29357:CC(=O)OCC(=O)[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)OC(C)=O                                                                                                                                             :      6.2911:     10.7350:     10.8016:     -0.0666:      0.0002:    YES   
*:          29407:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(=C)OC(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                        :      3.9446:      4.5690:      8.2074:     -3.6384:      0.0002:    YES   
*:          29408:CCOC(=O)C(=O)CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                           :      5.0442:     12.8510:      9.4230:      3.4280:      0.0002:    YES   
*:          29414:CCOC(=O)N1CCN(CCCCCCOC2=CC=C(C=C2)C3CCCCC3)CC1                                                                                                                                                                      :      5.9149:     11.5800:     10.3856:      1.1944:      0.0001:    YES   
*:          29437:CCN(CC)CC(=O)NC1=CC(=C(C)C(=C1)NC(=O)CN(CC)CC)NC(=O)CN(CC)CC                                                                                                                                                        :     16.9608:     22.1240:     22.5972:     -0.4732:      0.0001:    YES   
*:          29439:CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                          :      0.8734:      3.9590:      4.8121:     -0.8531:      0.0000:    YES   
*:          29443:CCCCCC=CCC=CCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                              :      1.1165:      3.5020:      5.0808:     -1.5788:      0.0000:    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   
*:          29536:O(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                               :      4.5074:      7.4370:      8.8295:     -1.3925:      0.0001:    YES   
*:          29537:C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4                                                                                                                                                                :      4.9516:      7.9670:      9.3206:     -1.3536:      0.0001:    YES   
*:          29540:O=C(COC1=CC2=C(C=CC=C2)C=C1)OCCOC(=O)COC3=CC4=C(C=CC=C4)C=C3                                                                                                                                                        :      7.3004:     11.3050:     11.9173:     -0.6123:      0.0001:    YES   
*:          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   
*:          29548:CC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC(=C1)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                      :      5.7514:      8.7330:     10.2049:     -1.4719:      0.0002:    YES   
*:          29595:CCC(CC)COC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C)C4=CC=CC=C24                                                                                                                                                             :      8.9006:     13.5720:     13.6864:     -0.1144:      0.0001:    YES   
*:          29643:CCOC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                                  :     12.3816:     20.8860:     17.5348:      3.3512:      0.0002:    YES   
*:          29678:COC1=CC(=CC=C1NC(=O)NCN2CCOCC2)C3=CC=C(NC(=O)NCN4CCOCC4)C(=C3)OC                                                                                                                                                    :     22.0820:     29.1490:     28.2588:      0.8902:      0.0002:    YES   
*:          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   
*:          29688:C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(COC(=O)CCC4CCCC4)C5=CC=CC=C5                                                                                                                                                        :     12.0453:     21.4190:     17.1630:      4.2560:      0.0002:    YES   
*:          29694:CCN(CC)C1=C(C)C(=CC=C1)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)N(CC)CC                                                                                                                                                      :     13.8957:     13.8860:     19.2086:     -5.3226:      0.0001:    YES   
*:          29712:CCCCCCN(CCCCCC)CCC[CH](O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                        :      3.7517:      9.3780:      7.9941:      1.3839:      0.0001:    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   
*:          29728:CC=C[C](C=CC)(C(=O)O[CH](C)CN(C)C)[C](C=CC)(C=CC)C(=O)O[CH](C)CN(C)C                                                                                                                                                :      9.3845:     11.1200:     14.2214:     -3.1014:      0.0001:    YES   
*:          29751:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                        :      4.6341:      7.0790:      8.9697:     -1.8907:      0.0001:    YES   
*:          29753:CC(C)CN(CC(C)C)CC(CN(CC(C)C)CC(C)C)OC(=O)NC1=CC=CC=C1                                                                                                                                                               :      7.4673:     12.5470:     12.1019:      0.4451:      0.0001:    YES   
*:          29756:CCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCC                                                                                                                                                                               :      1.2703:      4.3980:      5.2509:     -0.8529:      0.0000:    YES   
*:          29766:CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC                                                                                                                                                                                :      4.2958:      8.3030:      8.5956:     -0.2926:      0.0000:    YES   
*:          29771:C[N+]1(CCCCCCCCCC[N+]2(C)CCCCCCC2)CCCCCCC1                                                                                                                                                                          :     10.0802:     16.3990:     14.9905:      1.4085:      0.0000:    YES   
*:          29774:OC(=O)C1=C(O)C=CC(=C1O)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C(O)C5=C(C=C4)C(=CC=C5)S(O)(=O)=O                                                                                                                              :     21.5300:     26.1920:     27.6487:     -1.4567:      0.0003:    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   
*:          29792:O=C(OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                       :      7.4505:      8.9960:     12.0833:     -3.0873:      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   
*:          29812:O=C(CCN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                             :      5.3809:     11.3860:      9.7953:      1.5907:      0.0001:    YES   
*:          29838:O=C(OCCN1CCCCC1)[CH](C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                           :      5.5346:     10.2250:      9.9652:      0.2598:      0.0001:    YES   
*:          29850:C[CH]1O[CH](OC[CH]2O[CH](OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC=C(O)C(=C5)O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                 :     33.2524:     37.7990:     40.6081:     -2.8091:      0.0003:    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   
*:          29878:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)C5=C(O)C=CC=C5[C]3(C)O                                                                                                                           :     22.7948:     23.9030:     29.0469:     -5.1439:      0.0003:    YES   
*:          29970:CCCCCN(CCCCC)CCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                              :      2.2786:      5.7170:      6.3655:     -0.6485:      0.0000:    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   
*:          30026:C1=CC=C(C=C1)C(=CC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                            :      3.1229:      6.5040:      7.2989:     -0.7949:      0.0001:    YES   
*:          30034:O=C1C=C(NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)C(=O)C=C1NC4=CC=C(C=C4)S(=O)(=O)NC5=CC=CC=N5                                                                                                                            :     21.7902:     28.6600:     27.9362:      0.7238:      0.0004:    YES   
*:          30057:COC1=CC=C(C=C1)C(=NNC2=CC=CC=C2)C(=NNC3=CC=CC=C3)C4=CC=C(OC)C=C4                                                                                                                                                    :     11.1474:     13.9710:     16.1703:     -2.1993:      0.0001:    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   
*:          30074:O=S1(=O)CCN(CC1)C2=C(CC(C3=CNC4=C3C=CC=C4)C5=CNC6=C5C=CC=C6)C=CC=C2                                                                                                                                                 :     13.1468:     17.9590:     18.3808:     -0.4218:      0.0003:    YES   
*:          30183:CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                    :      5.3185:     13.5440:      9.7262:      3.8178:      0.0001:    YES   
*:          30208:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(CC)CC                                                                                                                                                                      :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30209:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                      :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30211:CCCCCCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCCCCCC                                                                                                                                                       :      9.8576:      8.5450:     14.7444:     -6.1994:      0.0001:    YES   
*:          30233:NC1=C(C=CC2=C1C(=O)C3=C(C=CC=C3)C2=O)C(=O)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O                                                                                                                                       :     15.5052:     24.8240:     20.9880:      3.8360:      0.0003:    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   
*:          30278:COC1=CC=C(C[CH](N=CC2=CC=C(O)C=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                                                                     :     22.5890:     32.4960:     28.8194:      3.6766:      0.0004:    YES   
*:          30292:CCCCCCN(CCCCCC)C[CH](O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                             :      6.6813:     13.6220:     11.2329:      2.3891:      0.0001:    YES   
*:          30297:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)COC(=O)CCC5CCCC5                                                                                                                                    :      7.5805:     11.1510:     12.2270:     -1.0760:      0.0003:    YES   
*:          30299:O=C(CCCCCCCCCCCC[CH]1CCC=C1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3                                                                                                                                                     :      8.2704:     13.9000:     12.9897:      0.9103:      0.0001:    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   
*:          30387:CC(=O)OC1=CC(=C(OC(C)=O)C=C1CN(CC2=CC=CC=C2)C(C)=O)CN(CC3=CC=CC=C3)C(C)=O                                                                                                                                           :     13.1254:     17.2790:     18.3570:     -1.0780:      0.0001:    YES   
*:          30421:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                            :     17.7926:     21.1190:     23.5168:     -2.3978:      0.0001:    YES   
*:          30426:CC(C)CCN(CCC(C)C)C[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                    :      5.1405:     10.5500:      9.5294:      1.0206:      0.0001:    YES   
*:          30431:C[CH](CC[CH](O)C1=CC=CC=C1)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                     :      3.6217:      6.6760:      7.8505:     -1.1745:      0.0003:    YES   
*:          30445:CCCCCCCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                        :      7.7523:     17.8630:     12.4169:      5.4461:      0.0001:    YES   
*:          30461:COC1=CC2=C(C=C1)N(CCCCCCCCCCN(CCC(C)C)CCC(C)C)CCC2                                                                                                                                                                  :      2.7676:      6.6970:      6.9062:     -0.2092:      0.0001:    YES   
*:          30465:CCCC[CH](CC)COC(=O)CC(=CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                     :      2.9539:      6.7030:      7.1122:     -0.4092:      0.0000:    YES   
*:          30468:CCCC[CH](CC)COC(=O)C[C](O)(CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                 :      4.9834:      6.9790:      9.3558:     -2.3768:      0.0001:    YES   
*:          30473:CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                                                                                        :      4.0385:     21.3080:      8.3112:     12.9968:      0.0000:    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   
*:          30492:CC(=O)OC1=CC=C(C=C1OC(C)=O)C2=COC3=C4C=CC(C)(C)OC4=C(CC=C(C)C)C(=C3C2=O)OC(C)=O                                                                                                                                     :     11.5616:     14.2060:     16.6283:     -2.4223:      0.0001:    YES   
*:          30513:CCCCCN(CCCCC)[CH](C)[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                  :      5.2601:     10.4260:      9.6618:      0.7642:      0.0001:    YES   
*:          30516:CCCCCCCCCC1CCN(CC1)C(C2=CC=C(NC(C)=O)C=C2)C3=CC=C(NC(C)=O)C=C3                                                                                                                                                      :      9.3152:     14.1840:     14.1448:      0.0392:      0.0001:    YES   
*:          30519:C[CH](CC[CH]1O[CH]2C[CH]3[CH]4CC[CH]5CC(=O)CC[C]5(C)[CH]4CC6(SCCS6)[C]3(C)[CH]2[CH]1C)C7SCCS7                                                                                                                       :     -0.3200:     14.6840:      3.4928:     11.1912:      1.0004:          No
*:          30528:CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC                                                                                                                                                                                 :     -3.1586:      0.8600:      0.3546:      0.5054:      0.0000:    YES   
*:          30539:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C5C=CC=C(C5=C(NC6=CC=CC=C6)C=C4)S(O)(=O)=O                                                                                                                     :     20.6350:     25.7880:     26.6592:     -0.8712:      0.0004:    YES   
*:          30540:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(O)C6=C(C=CC=C6)C(=C5)S(O)(=O)=O)S(O)(=O)=O                                                                                                                :     23.5445:     30.6270:     29.8757:      0.7513:      0.0004:    YES   
*:          30595:CC(C)(C)CC1=CC(C=C(CC(C)(C)C)C1=O)=C2C=C(CC(C)(C)C)C(=O)C(=C2)CC(C)(C)C                                                                                                                                             :      1.3153:      6.1610:      5.3006:      0.8604:      0.0001:    YES   
*:          30642:O=C(CCCCCCCC(=O)NC1=CC(=CC(=C1)C2=NCCN2)C3=NCCN3)NC4=CC(=CC(=C4)C5=NCCN5)C6=NCCN6                                                                                                                                   :     24.7211:     31.9100:     31.1765:      0.7335:      0.0005:    YES   
*:          30709:CC(=O)C1=C(C)C2=CC3=NC(=CC4=C(CCC(O)=O)C(=C(N4)C=C5N=C(C=C1N2)C(=C5C(C)=O)C)C)C(=C3C)CCC(O)=O                                                                                                                       :     17.7524:     27.0480:     23.4723:      3.5757:      0.0004:    YES   
*:          30754:OC(=O)C1=C(O)C=CC(=C1)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)NC6=CC=CC=C6)S(O)(=O)=O                                                                                                                :     22.9324:     29.1240:     29.1990:     -0.0750:      0.0004:    YES   
*:          30767:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4O)C6=CC=CC=C6)C7=C2C=C8OCOC8=C7                                                                                                :     17.6398:     28.2180:     23.3478:      4.8702:      1.0010:          No
*:          30849:CC1=CC(=C(O)C(=C1)C(C)(C)CC(C)(C)C)C(C2=CC=CC=C2)C3=C(O)C(=CC(=C3)C)C(C)(C)CC(C)(C)C                                                                                                                                :      5.1200:     10.4830:      9.5069:      0.9761:      0.0001:    YES   
*:          30864:OC1=CC(=CC=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=C2C=CC=C7                                                                                                                                   :      6.5767:     12.0670:     11.1172:      0.9498:      0.0003:    YES   
*:          30876:O=C1NC2=CC=C(CC3=CC=C(NC(=O)N4CCN(CC4)C(=O)NC5=CC=C(CC6=CC=C(NC(=O)N7CCN1CC7)C=C6)C=C5)C=C3)C=C2                                                                                                                    :     23.7299:     43.0270:     30.0806:     12.9464:      1.0004:          No
*:          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   
*:          30878:CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C4C=CC=CC4=C(NC5=CC=C(C)C=C5)C=C3                                                                                                                                 :     14.0192:     19.1010:     19.3452:     -0.2442:      0.0003:    YES   
*:          30881:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4CC)C)C(=C3CC)C                                                                                                                             :     13.1995:     14.4080:     18.4390:     -4.0310:      0.0003:    YES   
*:          30899:COC1=CC2=C(C=C1OC)[CH](NCC2)[CH](CCCCC[CH](CCC(C)C)[CH]3NCCC4=C3C=C(OC)C(=C4)OC)CCC(C)C                                                                                                                             :      8.3399:     13.9360:     13.0665:      0.8695:      0.0002:    YES   
*:          30916:CCSC(SCC)[CH](SCC)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4                                                                                                           :     13.1805:     19.3710:     18.4180:      0.9530:      0.0002:    YES   
*:          30920:CCC(=O)OC[CH]1O[CH](O[CH]2[CH]3COC(=O)[CH]3[CH](C4=CC(=C(OC)C(=C4)OC)OC)C5=C2C=C6OCOC6=C5)[CH](OC(=O)CC)[CH](OC(=O)CC)[CH]1OC(=O)CC                                                                                 :     22.1102:     26.9100:     28.2900:     -1.3800:      0.0005:    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   
*:          30930:O=C(CN(C1CCCCC1)C2CCCCC2)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(NC(=O)CN(C5CCCCC5)C6CCCCC6)C=C4                                                                                                                             :     15.0594:     18.2560:     20.4951:     -2.2391:      0.0003:    YES   
*:          30943:COC1=CC=C(CC2=C3C=C(OC)C(=C(CC4=C(OC)C(=CC5=C(CC6=CC=C(OC)C(=C6)OC)N=CC=C45)OC)C3=CC=N2)OC)C=C1OC                                                                                                                   :     15.8309:     23.0300:     21.3480:      1.6820:      0.0004:    YES   
*:          31015:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=N[CH](C)C3=CC=CC=C3)C(=C1O)O)C4=C(O)C5=C(C=N[CH](C)C6=CC=CC=C6)C(=C(O)C(=C5C=C4C)C(C)C)O                                                                                              :     18.5447:     32.8540:     24.3483:      8.5057:      0.0003:    YES   
*:          31021:C[CH]1O[CH](C[CH](O)[CH]1O[CH]2C[CH](O)[CH](O[CH]3C[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](C)O3)[CH](C)O2)O[CH]5CC[C]6(C)[CH](CC[CH]7[CH]6C[CH](O)[C]8(C)[CH](CC[C]78O)C9=CC(=O)OC9)C5                 :     30.0264:     34.3700:     37.0416:     -2.6716:      3.0023:          No

The number of outliers is 7
