This file contains prediction for the invisible validation set

Data taken from file #ValidationSet5.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           =    1891
r2          =    0.7918
r02         =    0.7496
rr02        =    0.7918
(r2-r02)/r2 =    0.0533 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9702 should be 0.85 <  k < 1.15
kk          =    0.9903 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6292 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1891
r2          =    0.7918
r02         =    0.7918
rr02        =    0.7496
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0533 should be < 0.1
k           =    0.9903 should be 0.85 <  k < 1.15
kk          =    0.9702 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7884 should be > 0.5

Average Rm2 = 0.7088 should be larger 0.5
Delta Rm2 = 0.1593 should be lower 0.2

IIC(validation)             =   0.8520
CII(validation)             =   0.8764
RMSE(validation)            =   2.2693
MAE(validation)             =   1.7140
CCC(validation)             =   0.8850
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   
*:             57:C=NN=C                                                                                                                                        :      1.5594:      2.2280:      5.5704:     -3.3424:      0.0000:    YES   
*:             74:N=C1NNC(=N)S1                                                                                                                                 :      5.4257:     12.6540:      9.8447:      2.8093:      0.0001:    YES   
*:             91:CC(=O)NO                                                                                                                                      :      4.2063:     10.6500:      8.4967:      2.1533:      0.0001:    YES   
*:             99:NOCC(O)=O                                                                                                                                     :      5.1049:      9.9320:      9.4901:      0.4419:      0.0001:    YES   
*:            106:N=C1NNC(=N)N1                                                                                                                                 :      6.6955:     14.3290:     11.2486:      3.0804:      0.0000:    YES   
*:            160:CNOC                                                                                                                                          :      3.1354:      5.3130:      7.3128:     -1.9998:      0.0001:    YES   
*:            162:NCCOS(O)(=O)=O                                                                                                                                :      6.8121:     11.9550:     11.3775:      0.5775:      0.0000:    YES   
*:            170:CNC(=N)NN(O)O                                                                                                                                 :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            189:O=C1OC=CO1                                                                                                                                    :      1.8666:      1.9630:      5.9101:     -3.9471:      0.0000:    YES   
*:            195:O=C1CSC(=O)N1                                                                                                                                 :      4.0179:      5.8790:      8.2884:     -2.4094:      0.0000:    YES   
*:            238:OC(=O)CC(O)=O                                                                                                                                 :      4.6953:     11.3900:      9.0373:      2.3527:      0.0000:    YES   
*:            246:S=C1NCCO1                                                                                                                                     :      1.3341:      5.9590:      5.3214:      0.6376:      0.0000:    YES   
*:            291:CC(CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                              :      4.0678:     11.8100:      8.3436:      3.4664:      0.0001:    YES   
*:            301:NC(=O)NC(=O)NC(N)=O                                                                                                                           :     11.8131:     17.9100:     16.9062:      1.0038:      0.0000:    YES   
*:            306:CCC=O                                                                                                                                         :      0.0995:      4.0450:      3.9565:      0.0885:      0.0000:    YES   
*:            314:CCOC=O                                                                                                                                        :      0.6899:      3.4960:      4.6092:     -1.1132:      0.0000:    YES   
*:            323:C1OCOCO1                                                                                                                                      :      1.7448:      6.7060:      5.7755:      0.9305:      0.0000:    YES   
*:            331:OC(=O)CCS(O)(=O)=O                                                                                                                            :      6.6563:     12.9070:     11.2053:      1.7017:      0.0000:    YES   
*:            338:NCC=C                                                                                                                                         :      1.8267:      5.0020:      5.8659:     -0.8639:      0.0000:    YES   
*:            376:CCN(N=O)C(N)=O                                                                                                                                :      6.8495:      9.8790:     11.4189:     -1.5399:      0.0000:    YES   
*:            383:CCC(=O)NN                                                                                                                                     :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            393:CNC(=S)NC                                                                                                                                     :      4.0340:      6.1190:      8.3062:     -2.1872:      0.0000:    YES   
*:            435:NCCSC(N)=N                                                                                                                                    :      5.2300:     12.4800:      9.6284:      2.8516:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                    :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            495:CCCOS(C)(=O)=O                                                                                                                                :      2.0990:      5.1490:      6.1671:     -1.0181:      0.0000:    YES   
*:            535:CN(C)CCS(O)(=O)=O                                                                                                                             :      6.9724:     11.0810:     11.5547:     -0.4737:      0.0000:    YES   
*:            553:CN(C)N=NN(C)C                                                                                                                                 :      5.6004:      7.7080:     10.0379:     -2.3299:      0.0000:    YES   
*:            579:OC(=O)C1=NC(=NC(=N1)O)O                                                                                                                       :     10.1026:     18.5800:     15.0152:      3.5648:      0.0000:    YES   
*:            594:O=C1CC=NC(=S)N1                                                                                                                               :      1.9310:      6.8420:      5.9813:      0.8607:      0.0000:    YES   
*:            612:O=C1CC(=O)NC(=O)N1                                                                                                                            :      6.6389:     12.9360:     11.1860:      1.7500:      0.0000:    YES   
*:            620:SC1=CC(=NC=N1)S                                                                                                                               :      3.2499:      4.3820:      7.4393:     -3.0573:      0.0000:    YES   
*:            652:CN1C(=O)CSC1=S                                                                                                                                :      3.4196:      7.2420:      7.6270:     -0.3850:      0.0000:    YES   
*:            653:COC(=O)CC#N                                                                                                                                   :      3.2346:      7.1380:      7.4225:     -0.2845:      0.0001:    YES   
*:            676:NC(=O)N1C=CC=N1                                                                                                                               :      5.0839:      9.4260:      9.4670:     -0.0410:      0.0000:    YES   
*:            768:CC(=C)C=O                                                                                                                                     :      0.2614:      4.2510:      4.1355:      0.1155:      0.0000:    YES   
*:            798:O=S1(=O)C[CH]2O[CH]2C1                                                                                                                        :      2.0826:      8.2250:      6.1489:      2.0761:      0.0001:    YES   
*:            811:OC(=O)C[CH](S)C(O)=O                                                                                                                          :      4.3575:     12.7170:      8.6638:      4.0532:      0.0000:    YES   
*:            837:CS[CH]1OCC=N1                                                                                                                                 :      1.5188:      2.6040:      5.5255:     -2.9215:      0.0000:    YES   
*:            842:NC(=O)OCC=C                                                                                                                                   :      4.5097:      7.2840:      8.8321:     -1.5481:      0.0000:    YES   
*:            849:CC(=O)NCC(O)=O                                                                                                                                :      6.3337:     11.4390:     10.8486:      0.5904:      0.0000:    YES   
*:            852:CS(=O)(=O)OCCC#N                                                                                                                              :      6.1706:      8.6540:     10.6683:     -2.0143:      0.0001:    YES   
*:            876:CNCCC#N                                                                                                                                       :      4.2935:      8.0380:      8.5931:     -0.5551:      0.0001:    YES   
*:            890:CCC(=O)NC(N)=O                                                                                                                                :      5.9752:      9.8450:     10.4523:     -0.6073:      0.0000:    YES   
*:            898:CCOC(=O)N(C)N=O                                                                                                                               :      4.7464:      7.8450:      9.0938:     -1.2488:      0.0000:    YES   
*:            903:CCC(C)([N+]([O-])=O)[N+]([O-])=O                                                                                                              :      2.3565:      7.2490:      6.4516:      0.7974:      0.0001:    YES   
*:            941:CCOC(=S)SC                                                                                                                                    :     -0.4576:      5.1070:      3.3406:      1.7664:      0.0000:    YES   
*:            999:CC(=O)NCCO                                                                                                                                    :      4.0949:     11.9240:      8.3736:      3.5504:      0.0000:    YES   
*:           1002:CN(C)CC(O)=O                                                                                                                                  :      5.0115:      8.2660:      9.3868:     -1.1208:      0.0000:    YES   
*:           1012:NCCCC(O)=O                                                                                                                                    :      4.4032:     10.0030:      8.7143:      1.2887:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                              :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1014:CS(=O)(=O)N1CCC1                                                                                                                              :      4.3559:      5.2250:      8.6620:     -3.4370:      0.0000:    YES   
*:           1056:CC(C)=NNC(N)=S                                                                                                                                :      3.9038:      6.1280:      8.1623:     -2.0343:      0.0000:    YES   
*:           1060:CCC1CC1                                                                                                                                       :     -0.6313:      0.7170:      3.1486:     -2.4316:      0.0000:    YES   
*:           1086:CCC(OC(N)=O)OC(N)=O                                                                                                                           :      8.5358:     10.2260:     13.2832:     -3.0572:      0.0000:    YES   
*:           1116:CC(C)(C)OC(S)=S                                                                                                                               :     -0.0262:      4.3380:      3.8176:      0.5204:      0.0000:    YES   
*:           1121:CCO[CH](C)C=O                                                                                                                                 :      1.1762:      5.0040:      5.1468:     -0.1428:      0.0000:    YES   
*:           1165:NCC1CCC1                                                                                                                                      :      1.2494:      4.9830:      5.2278:     -0.2448:      0.0000:    YES   
*:           1201:CNC(=O)OC(C)C                                                                                                                                 :      5.0582:      6.8150:      9.4386:     -2.6236:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                   :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                  :      6.0525:     14.0990:     10.5377:      3.5613:      0.0000:    YES   
*:           1235:N[CH]1O[CH](CO)[CH](O)[CH]1O                                                                                                                  :      7.0788:     13.9510:     11.6723:      2.2787:      0.0000:    YES   
*:           1238:COC(=O)NCCOS(C)(=O)=O                                                                                                                         :      6.3545:     11.2000:     10.8716:      0.3284:      0.0000:    YES   
*:           1302:OCC(CS)(CS)CS                                                                                                                                 :      1.8334:      9.4270:      5.8734:      3.5536:      0.0000:    YES   
*:           1315:CC(C)CCS(O)(=O)=O                                                                                                                             :      4.2790:      7.4080:      8.5770:     -1.1690:      0.0000:    YES   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                     :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1343:CC[CH](N)[CH](C)O                                                                                                                             :      3.0740:      9.0660:      7.2449:      1.8211:      0.0000:    YES   
*:           1348:CN(C)CSCCO                                                                                                                                    :      3.6708:      8.0530:      7.9047:      0.1483:      0.0000:    YES   
*:           1359:CCNN(CC)C(N)=O                                                                                                                                :      6.2461:     10.8860:     10.7518:      0.1342:      0.0000:    YES   
*:           1366:CCCCN(N=O)C(=N)NN(O)O                                                                                                                         :     13.1784:     18.6040:     18.4156:      0.1884:      0.0000:    YES   
*:           1372:CC(=O)N[N+](C)(C)C                                                                                                                            :      9.3955:     17.7900:     14.2335:      3.5565:      0.0000:    YES   
*:           1391:OC(=O)C1=CN=CC=N1                                                                                                                             :      3.9296:     10.2310:      8.1908:      2.0402:      0.0000:    YES   
*:           1398:OC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                    :      2.9256:     11.5390:      7.0808:      4.4582:      0.0000:    YES   
*:           1404:OC(=O)C1=CC(=NC(=N1)S)O                                                                                                                       :      6.2401:     13.6360:     10.7451:      2.8909:      0.0000:    YES   
*:           1407:OC(=O)C1=C(O)N=C(O)N=C1                                                                                                                       :      9.0933:     15.0960:     13.8995:      1.1965:      0.0000:    YES   
*:           1456:NC1=C2N=C(NC2=NC=N1)[N+]#N                                                                                                                    :     17.0166:     14.1380:     22.6589:     -8.5209:      1.0001:          No
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                              :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1487:OS(=O)(=O)C1=CC=CC=N1                                                                                                                         :      4.2752:      9.8930:      8.5729:      1.3201:      0.0000:    YES   
*:           1490:OCC1=CC=C(O1)[N+]([O-])=O                                                                                                                     :      4.1183:      9.0680:      8.3994:      0.6686:      0.0000:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                         :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1556:NC(=O)CC1=CSC=N1                                                                                                                              :      4.6311:     12.1920:      8.9664:      3.2256:      0.0000:    YES   
*:           1561:CC1=CC(=NC(=N1)O)O                                                                                                                            :      6.7488:     13.4570:     11.3075:      2.1495:      0.0000:    YES   
*:           1566:NNC(=O)C1=CC=CO1                                                                                                                              :      5.8231:     11.0350:     10.2841:      0.7509:      0.0000:    YES   
*:           1572:NS(=O)(=O)C1=CC=CN=C1                                                                                                                         :      3.8812:      9.2570:      8.1373:      1.1197:      0.0001:    YES   
*:           1578:OCN1NC(=O)C=CC1=O                                                                                                                             :      6.7419:     13.3730:     11.2999:      2.0731:      0.0000:    YES   
*:           1599:NC(=O)C1=C(N=CN1)C(N)=O                                                                                                                       :      9.2296:     14.9960:     14.0502:      0.9458:      0.0000:    YES   
*:           1607:CN1C=NC(=C1C(N)=O)[N+]([O-])=O                                                                                                                :      7.9583:     12.8860:     12.6446:      0.2414:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                      :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1613:NNC1=NC2=C(NC=N2)C=N1                                                                                                                         :      9.3560:     11.9830:     14.1899:     -2.2069:      0.0001:    YES   
*:           1616:NC1=C2NC=NC2=C(N)N=N1                                                                                                                         :      9.9425:     16.6130:     14.8382:      1.7748:      0.0001:    YES   
*:           1632:CC1=CCC(=O)O1                                                                                                                                 :      2.8990:      3.0220:      7.0515:     -4.0295:      0.0000:    YES   
*:           1634:C=COC(=O)C=C                                                                                                                                  :      1.7873:      3.2110:      5.8224:     -2.6114:      0.0000:    YES   
*:           1676:CC1=NC(=CS1)C                                                                                                                                 :      2.7788:      5.3310:      6.9186:     -1.5876:      0.0000:    YES   
*:           1700:CC1=C(N)C(=NC(=N1)O)O                                                                                                                         :      8.8722:     16.9100:     13.6550:      3.2550:      0.0000:    YES   
*:           1732:CC1(C)NC(=O)NC1=O                                                                                                                             :      6.8774:      8.5580:     11.4497:     -2.8917:      0.0000:    YES   
*:           1738:C[CH]1CC(=O)NC(=O)N1                                                                                                                          :      5.9218:      9.8570:     10.3933:     -0.5363:      0.0000:    YES   
*:           1780:CC(C)=CC(O)=O                                                                                                                                 :      2.6844:      6.1490:      6.8142:     -0.6652:      0.0000:    YES   
*:           1784:COC(=O)C(C)=C                                                                                                                                 :      1.5367:      3.8390:      5.5453:     -1.7063:      0.0000:    YES   
*:           1790:CC(=O)OCC=C                                                                                                                                   :      2.4830:      3.6380:      6.5915:     -2.9535:      0.0000:    YES   
*:           1793:CCOC(=O)C=C                                                                                                                                   :      1.5080:      3.9100:      5.5136:     -1.6036:      0.0000:    YES   
*:           1805:CC1=CCS(=O)(=O)C1                                                                                                                             :      3.1382:      5.1750:      7.3158:     -2.1408:      0.0000:    YES   
*:           1815:C[CH](CC(O)=O)C(O)=O                                                                                                                          :      5.9839:     11.1440:     10.4619:      0.6821:      0.0000:    YES   
*:           1834:CC[C](C)(O)C#N                                                                                                                                :      3.5719:      4.7620:      7.7953:     -3.0333:      0.0001:    YES   
*:           1852:CN(C)C(=S)SCC(O)=O                                                                                                                            :      4.2968:      9.0610:      8.5967:      0.4643:      0.0000:    YES   
*:           1858:CC(=O)NCCC(O)=O                                                                                                                               :      6.1876:     12.6160:     10.6871:      1.9289:      0.0000:    YES   
*:           1859:CCOC(=O)CC(N)=O                                                                                                                               :      3.8721:     10.4510:      8.1272:      2.3238:      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   
*:           1878:CCCC1=NNC(=N)O1                                                                                                                               :      5.6787:      8.2570:     10.1245:     -1.8675:      0.0000:    YES   
*:           1886:NC(=N)N[CH](CC(O)=O)C(O)=O                                                                                                                    :     11.1698:     19.1240:     16.1950:      2.9290:      0.0000:    YES   
*:           1897:NC1=NC(=NC(=N1)N)SCCO                                                                                                                         :      9.0014:     13.5300:     13.7979:     -0.2679:      0.0001:    YES   
*:           1925:NC1=[N+](CCC(O)=O)C=CS1                                                                                                                       :     13.1456:     18.5450:     18.3794:      0.1656:      0.0000:    YES   
*:           1928:CCOC(=O)N=NC(=O)OCC                                                                                                                           :      6.1874:      4.7520:     10.6868:     -5.9348:      0.0000:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                             :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           1938:CN(C)S(=O)(=O)NC1=NC=CC=N1                                                                                                                    :      9.4982:      6.7880:     14.3471:     -7.5591:      0.0001:    YES   
*:           1954:CC(=O)CCC=C                                                                                                                                   :      0.7716:      4.0630:      4.6996:     -0.6366:      0.0000:    YES   
*:           2022:C[CH](CCC(O)=O)C(O)=O                                                                                                                         :      5.8379:     11.0210:     10.3004:      0.7206:      0.0000:    YES   
*:           2032:C[CH]([CH](C)C(O)=O)C(O)=O                                                                                                                    :      5.8139:     11.0210:     10.2740:      0.7470:      0.0000:    YES   
*:           2043:OC[CH]1C[C](O)(CO)C(=O)O1                                                                                                                     :      6.7359:      7.4240:     11.2932:     -3.8692:      0.0000:    YES   
*:           2052:OC(=O)CCS(=O)(=O)CCC(O)=O                                                                                                                     :      7.4819:     15.2160:     12.1180:      3.0980:      0.0000:    YES   
*:           2058:O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O                                                                                                      :     15.1251:     12.5090:     20.5678:     -8.0588:      0.0001:    YES   
*:           2063:CC(C)(C)CC#N                                                                                                                                  :      1.1442:      4.0230:      5.1115:     -1.0885:      0.0001:    YES   
*:           2085:C[CH](O)C(=O)NCC=C                                                                                                                            :      5.6627:      8.1750:     10.1068:     -1.9318:      0.0000:    YES   
*:           2093:N[CH]1CC[CH](C1)C(O)=O                                                                                                                        :      3.3496:     10.1120:      7.5496:      2.5624:      0.0000:    YES   
*:           2112:CC(=O)NC(C)(C)C(O)=O                                                                                                                          :      6.0974:     11.1920:     10.5874:      0.6046:      0.0000:    YES   
*:           2113:CC(=O)N(CCO)C(C)=O                                                                                                                            :      4.6426:     11.2130:      8.9790:      2.2340:      0.0000:    YES   
*:           2119:CCN(CC(O)=O)CC(O)=O                                                                                                                           :      8.5235:     11.9710:     13.2695:     -1.2985:      0.0000:    YES   
*:           2124:COC(=O)CC[CH](N)C(O)=O                                                                                                                        :      6.0697:     11.3260:     10.5568:      0.7692:      0.0000:    YES   
*:           2134:N[CH](CCCC(O)=O)C(O)=O                                                                                                                        :      7.3530:     13.7080:     11.9755:      1.7325:      0.0000:    YES   
*:           2143:CC(=C)CNC(C)=S                                                                                                                                :      1.4227:      4.5360:      5.4194:     -0.8834:      0.0000:    YES   
*:           2155:CC(C)C1=NC(=NC(=N1)N)N                                                                                                                        :      7.1439:      8.9830:     11.7443:     -2.7613:      0.0000:    YES   
*:           2167:CCN(CC)CC#N                                                                                                                                   :      3.5774:      7.5730:      7.8014:     -0.2284:      0.0001:    YES   
*:           2172:CCC(=O)NN=C(C)C                                                                                                                               :      3.2677:      7.1550:      7.4591:     -0.3041:      0.0000:    YES   
*:           2211:CN1CCN(CC1)C(S)=S                                                                                                                             :      3.1819:      6.9470:      7.3642:     -0.4172:      0.0001:    YES   
*:           2220:CN(C)C(=S)SSSSC(=S)N(C)C                                                                                                                      :      2.6049:      4.1950:      6.7264:     -2.5314:      0.0001:    YES   
*:           2232:CC(C)COC=C                                                                                                                                    :      0.0398:      1.8730:      3.8905:     -2.0175:      0.0000:    YES   
*:           2233:C[CH]1CC[CH](C)O1                                                                                                                             :      0.6097:      3.8270:      4.5206:     -0.6936:      0.0000:    YES   
*:           2252:O[CH](CC=C([CH](O)S(O)(=O)=O)[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                     :     20.9576:     28.1130:     27.0158:      1.0972:      0.0001:    YES   
*:           2307:CCC(=O)C(OC)OC                                                                                                                                :      3.5646:      6.4950:      7.7873:     -1.2923:      0.0000:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                 :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           2325:CC(C)COC(=O)CS(O)(=O)=O                                                                                                                       :      5.9870:     10.1540:     10.4653:     -0.3113:      0.0000:    YES   
*:           2340:CC(C)CSC(C)=S                                                                                                                                 :     -0.8125:      2.8070:      2.9483:     -0.1413:      0.0000:    YES   
*:           2349:CCN(CC)C(C)=O                                                                                                                                 :      2.1790:      7.0220:      6.2555:      0.7665:      0.0000:    YES   
*:           2357:CC(=NO)C(C)(C)C                                                                                                                               :      2.1579:      4.7380:      6.2322:     -1.4942:      0.0001:    YES   
*:           2394:CCOC(=O)NC(C)C                                                                                                                                :      3.5717:      6.6930:      7.7951:     -1.1021:      0.0000:    YES   
*:           2414:CC[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                  :      2.6170:      8.1970:      6.7396:      1.4574:      0.0000:    YES   
*:           2427:N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                                           :      9.4492:     15.2640:     14.2929:      0.9711:      0.0001:    YES   
*:           2429:C[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                             :     11.1641:     13.4870:     16.1888:     -2.7018:      0.0001:    YES   
*:           2467:NC1CCC(N)CC1                                                                                                                                  :      3.2268:      8.8480:      7.4138:      1.4342:      0.0000:    YES   
*:           2469:N[CH]1CCCC[CH]1N                                                                                                                              :      1.2506:      8.8480:      5.2291:      3.6189:      0.0000:    YES   
*:           2483:CCN(CC)CC(N)=O                                                                                                                                :      4.3609:      9.7100:      8.6677:      1.0423:      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   
*:           2494:NNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                         :     14.9409:     16.3930:     20.3641:     -3.9711:      0.0001:    YES   
*:           2543:OCC[S+](CCO)CCO                                                                                                                               :      3.3221:      9.7620:      7.5192:      2.2428:      0.0001:    YES   
*:           2551:OC[CH](O)COC[CH](O)CO                                                                                                                         :      6.0324:     11.3200:     10.5156:      0.8044:      0.0000:    YES   
*:           2593:CC(C)N(C)CCO                                                                                                                                  :      2.0566:      8.5060:      6.1202:      2.3858:      0.0000:    YES   
*:           2642:OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                        :      4.1481:      7.5590:      8.4323:     -0.8733:      0.0001:    YES   
*:           2666:OC(=O)C1=CC=C(O1)C(O)=O                                                                                                                       :      7.2490:     11.6620:     11.8605:     -0.1985:      0.0000:    YES   
*:           2668:O=CC1=CC=CC=N1                                                                                                                                :      1.0086:      7.7540:      4.9616:      2.7924:      0.0000:    YES   
*:           2708:OC1=C2C=CNC2=NC(=N1)S                                                                                                                         :      7.2775:     12.7260:     11.8920:      0.8340:      0.0001:    YES   
*:           2718:COC(=O)C1=C(C(=NC(=N1)O)O)[N+]([O-])=O                                                                                                        :     10.1895:     14.5950:     15.1113:     -0.5163:      0.0001:    YES   
*:           2731:NC(=O)C1=CC=CN=C1                                                                                                                             :      4.6513:     11.5380:      8.9886:      2.5494:      0.0000:    YES   
*:           2794:COC1=C2C=NNC2=NC=N1                                                                                                                           :      6.5017:      9.9790:     11.0344:     -1.0554:      0.0001:    YES   
*:           2831:NC(=O)NN=CC1=CC=C(S1)[N+]([O-])=O                                                                                                             :      7.8121:     12.7720:     12.4831:      0.2889:      0.0001:    YES   
*:           2850:CSC1=NC2=CN=CN=C2N1                                                                                                                           :      7.2021:     11.2370:     11.8086:     -0.5716:      0.0001:    YES   
*:           2865:CC1=C(O)C(=O)C=C1                                                                                                                             :      3.7923:      4.8730:      8.0390:     -3.1660:      0.0000:    YES   
*:           2881:OC(=O)C=CC=CC(O)=O                                                                                                                            :      4.8157:     11.7670:      9.1705:      2.5965:      0.0000:    YES   
*:           2891:OC(=O)CC(=CC(O)=O)C(O)=O                                                                                                                      :      8.3692:     16.8010:     13.0990:      3.7020:      0.0000:    YES   
*:           2912:CC1=CC=C(O)C=N1                                                                                                                               :      3.0577:      9.0920:      7.2269:      1.8651:      0.0000:    YES   
*:           2926:NC1=CC(=CC(=C1)O)O                                                                                                                            :      7.0526:     13.6860:     11.6434:      2.0426:      0.0000:    YES   
*:           2931:OC(=O)CN1C=CC=C1                                                                                                                              :      3.7899:      8.8420:      8.0364:      0.8056:      0.0000:    YES   
*:           2942:OC(=O)CCC(=O)CSC#N                                                                                                                            :      5.4231:     12.5360:      9.8420:      2.6940:      0.0001:    YES   
*:           2951:O[CH](C1=CC=NC=C1)S(O)(=O)=O                                                                                                                  :      8.0017:     16.3120:     12.6927:      3.6193:      0.0000:    YES   
*:           2952:O[CH](C1=CC=CC=N1)S(O)(=O)=O                                                                                                                  :      7.0706:     16.3120:     11.6633:      4.6487:      0.0001:    YES   
*:           2956:CSC1=CC=CC=N1                                                                                                                                 :      1.6200:      5.0970:      5.6374:     -0.5404:      0.0000:    YES   
*:           3001:CN1C=NC(=C1SCC(O)=O)[N+]([O-])=O                                                                                                              :      9.0369:     13.1640:     13.8371:     -0.6731:      0.0001:    YES   
*:           3002:NC(=N)SC1=CC=CC=N1                                                                                                                            :      4.1043:     10.6070:      8.3839:      2.2231:      0.0000:    YES   
*:           3010:CN1C=NC2=NC=NC(=C12)N                                                                                                                         :      8.5932:     11.8240:     13.3465:     -1.5225:      0.0001:    YES   
*:           3047:CC1=CC=C(N)N=C1                                                                                                                               :      3.2647:      8.5610:      7.4558:      1.1052:      0.0000:    YES   
*:           3060:C[C]1(CCC(=O)N1)C#N                                                                                                                           :      4.2610:     11.1010:      8.5572:      2.5438:      0.0001:    YES   
*:           3087:NC1=C(C=CC=C1)S(N)(=O)=O                                                                                                                      :      6.7431:      9.8270:     11.3012:     -1.4742:      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   
*:           3209:NC(=O)C1=CCCC1                                                                                                                                :      2.9118:      8.0720:      7.0656:      1.0064:      0.0000:    YES   
*:           3225:CCCOC(=O)CSC#N                                                                                                                                :      3.9867:      6.7350:      8.2539:     -1.5189:      0.0001:    YES   
*:           3232:OCCN1C(=O)CCC1=O                                                                                                                              :      4.3347:     11.5690:      8.6387:      2.9303:      0.0000:    YES   
*:           3233:CCC[CH]1OC(=O)NC1=O                                                                                                                           :      4.7458:      5.9510:      9.0932:     -3.1422:      0.0000:    YES   
*:           3241:OC(=O)CN(CC(O)=O)CC(O)=O                                                                                                                      :     10.5503:     15.9240:     15.5102:      0.4138:      0.0000:    YES   
*:           3243:CC1=CC(=NC(=N1)N)C                                                                                                                            :      4.5063:      5.3510:      8.8283:     -3.4773:      0.0000:    YES   
*:           3255:CCSC1=CC(=NC(=N1)N)O                                                                                                                          :      7.2885:      9.2420:     11.9041:     -2.6621:      0.0000:    YES   
*:           3275:CCSC1=CC(=NC=N1)N                                                                                                                             :      4.8550:      8.8100:      9.2139:     -0.4039:      0.0000:    YES   
*:           3280:CSC1=C(N)C(=NC=N1)SC                                                                                                                          :      5.9878:      8.8760:     10.4662:     -1.5902:      0.0001:    YES   
*:           3289:NNC(=S)NN=CC1=CC=CN1                                                                                                                          :      7.3890:     12.6200:     12.0153:      0.6047:      0.0001:    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   
*:           3309:C[N+]1=CC=CC(=C1)C(N)=O                                                                                                                       :      9.8816:     16.2090:     14.7709:      1.4381:      0.0000:    YES   
*:           3326:CC1=CC=C(C=C1)S(=O)(=O)NN                                                                                                                     :      6.5911:      8.7100:     11.1332:     -2.4232:      0.0000:    YES   
*:           3330:NCC1=CC=C(C=C1)S(N)(=O)=O                                                                                                                     :      6.5971:     10.3200:     11.1398:     -0.8198:      0.0000:    YES   
*:           3333:CSC1=C(C)C=NC(=N1)S(C)(=O)=O                                                                                                                  :      5.0382:      7.4830:      9.4164:     -1.9334:      0.0001:    YES   
*:           3336:CC[CH]1CC(=O)NC(=O)NC1=O                                                                                                                      :      7.6641:     12.5650:     12.3194:      0.2456:      0.0000:    YES   
*:           3340:OCCCC=C1NC(=O)NC1=O                                                                                                                           :      7.0153:     12.7570:     11.6022:      1.1548:      0.0000:    YES   
*:           3353:CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                       :      7.6704:     12.9470:     12.3264:      0.6206:      0.0000:    YES   
*:           3356:OC(=O)CN1CSC(=S)N(C1)CC(O)=O                                                                                                                  :      8.6719:     10.2030:     13.4336:     -3.2306:      0.0001:    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   
*:           3401:CC(=O)OC(C)(C)C#C                                                                                                                             :      2.3794:      4.1710:      6.4771:     -2.3061:      0.0001:    YES   
*:           3442:COC(=O)CC(=O)CC(=O)OC                                                                                                                         :      5.0295:      9.5510:      9.4068:      0.1442:      0.0000:    YES   
*:           3455:OC1(CCCCC1)C#N                                                                                                                                :      2.2567:      4.8730:      6.3413:     -1.4683:      0.0001:    YES   
*:           3466:[O-][N+](=O)CC1=CCCCC1                                                                                                                        :      1.4423:      3.9750:      5.4411:     -1.4661:      0.0000:    YES   
*:           3486:CCOC(=O)N1CCCC1=O                                                                                                                             :      3.6504:      6.4600:      7.8821:     -1.4221:      0.0000:    YES   
*:           3525:C1CCC=CCC1                                                                                                                                    :     -0.6441:      1.0560:      3.1345:     -2.0785:      0.0000:    YES   
*:           3527:CCCCCC#C                                                                                                                                      :     -0.5054:      1.3020:      3.2877:     -1.9857:      0.0000:    YES   
*:           3537:CN(C)COC(=S)SCCC#N                                                                                                                            :      3.4530:     10.4930:      7.6640:      2.8290:      0.0001:    YES   
*:           3576:CCC=COCC=C                                                                                                                                    :      0.2314:      1.8040:      4.1024:     -2.2984:      0.0000:    YES   
*:           3586:OC(=O)C1CCCCC1                                                                                                                                :      1.1035:      6.0020:      5.0664:      0.9356:      0.0000:    YES   
*:           3615:CCOC(=O)[CH](O)C=CC                                                                                                                           :      3.7323:      4.1270:      7.9727:     -3.8457:      0.0000:    YES   
*:           3620:CCCCC(C(O)=O)C(O)=O                                                                                                                           :      5.8300:     10.8960:     10.2918:      0.6042:      0.0000:    YES   
*:           3659:C[CH]1CCC(CC1)=NO                                                                                                                             :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3670:NC1CCC(CC1)C(O)=O                                                                                                                             :      4.4110:      9.9910:      8.7230:      1.2680:      0.0000:    YES   
*:           3674:C[CH]1C[CH](N[CH]1C)C(O)=O                                                                                                                    :      3.6269:      8.4710:      7.8561:      0.6149:      0.0000:    YES   
*:           3693:CC(C)[CH](NC(C)=O)C(O)=O                                                                                                                      :      5.8132:     11.0690:     10.2732:      0.7958:      0.0000:    YES   
*:           3741:CN(N=O)C1CCCCC1                                                                                                                               :      3.6161:      5.4270:      7.8442:     -2.4172:      0.0000:    YES   
*:           3764:CCOC(=O)N(N=O)C(C)(C)C                                                                                                                        :      5.1664:      7.4760:      9.5581:     -2.0821:      0.0000:    YES   
*:           3775:CCN1CSC(=S)N(CC)C1                                                                                                                            :      3.1330:      2.3000:      7.3101:     -5.0101:      0.0001:    YES   
*:           3782:CC1(O)CCCCC1                                                                                                                                  :      1.6638:      5.1870:      5.6859:     -0.4989:      0.0000:    YES   
*:           3789:C[CH](O)C1CCCC1                                                                                                                               :      1.4204:      5.1870:      5.4168:     -0.2298:      0.0000:    YES   
*:           3806:CCCCCC(=O)OC                                                                                                                                  :      1.9117:      3.2640:      5.9599:     -2.6959:      0.0000:    YES   
*:           3815:C[C]1(O)CCC[C]1(C)O                                                                                                                           :      3.3362:      6.6230:      7.5348:     -0.9118:      0.0000:    YES   
*:           3824:CCSC[CH](C)C(=O)OC                                                                                                                            :      2.7592:      5.3590:      6.8969:     -1.5379:      0.0000:    YES   
*:           3829:CCCCOC(=O)[CH](C)O                                                                                                                            :      2.6508:      4.0710:      6.7770:     -2.7060:      0.0000:    YES   
*:           3832:CCCCCOC(=O)CO                                                                                                                                 :      1.6997:      4.0710:      5.7256:     -1.6546:      0.0000:    YES   
*:           3834:CCOCC(=O)COCC                                                                                                                                 :      1.5270:      6.2220:      5.5346:      0.6874:      0.0000:    YES   
*:           3857:C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O                                                                                                    :     14.4937:     12.2010:     19.8698:     -7.6688:      0.0001:    YES   
*:           3860:COCCO[CH](C)C(=O)[CH](O)S(O)(=O)=O                                                                                                            :      9.2649:     14.6460:     14.0891:      0.5569:      0.0001:    YES   
*:           3865:CCN1CCCCC1                                                                                                                                    :      1.0586:      4.3010:      5.0168:     -0.7158:      0.0000:    YES   
*:           3882:CCCCNC(=O)CC                                                                                                                                  :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3885:C[CH](O)[CH]1CCCNC1                                                                                                                           :      4.3004:      8.9550:      8.6007:      0.3543:      0.0000:    YES   
*:           3894:CC(C)NC(=O)C(C)C                                                                                                                              :      2.7768:      7.1170:      6.9164:      0.2006:      0.0000:    YES   
*:           3896:CCCNC(=O)CCC                                                                                                                                  :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3904:CCN(CC)C(=S)SCCO                                                                                                                              :      1.7659:      8.0000:      5.7988:      2.2012:      0.0000:    YES   
*:           3912:CC(C)C[C](C)(N)C(O)=O                                                                                                                         :      4.0049:      8.3330:      8.2740:      0.0590:      0.0000:    YES   
*:           3919:CC(C)NC(=O)OC(C)C                                                                                                                             :      4.3422:      6.5690:      8.6469:     -2.0779:      0.0000:    YES   
*:           3948:CCCCCCSC(N)=S                                                                                                                                 :      1.2818:      4.0000:      5.2636:     -1.2636:      0.0000:    YES   
*:           3966:CCCCC(C)C                                                                                                                                     :     -0.9759:     -0.3560:      2.7676:     -3.1236:      0.0000:    YES   
*:           3970:CN1CCN(CCO)CC1                                                                                                                                :      5.1129:     12.2880:      9.4989:      2.7891:      0.0000:    YES   
*:           3971:CCC(CC)CNC(N)=O                                                                                                                               :      4.5804:      8.4810:      8.9103:     -0.4293:      0.0000:    YES   
*:           3975:CN(C)COC(=S)SCN(C)C                                                                                                                           :      4.0822:      7.8700:      8.3595:     -0.4895:      0.0000:    YES   
*:           3985:C[N+]12CN3CN(CN(C3)C1)C2                                                                                                                      :     14.9452:      8.9280:     20.3689:    -11.4409:      0.0001:    YES   
*:           3993:CNC(=N)SCCCSC(=N)NC                                                                                                                           :      8.3583:     15.1690:     13.0868:      2.0822:      0.0001:    YES   
*:           4011:CCCC(C)(CO)CO                                                                                                                                 :      1.4668:      6.2680:      5.4681:      0.7999:      0.0000:    YES   
*:           4021:CCOC[CH](O)COCCO                                                                                                                              :      3.3700:     10.3780:      7.5721:      2.8059:      0.0000:    YES   
*:           4034:CCCN(CC)CC                                                                                                                                    :      1.5715:      3.9470:      5.5839:     -1.6369:      0.0000:    YES   
*:           4043:CC[CH](N)[CH](O)C(C)C                                                                                                                         :      3.5258:      8.8180:      7.7444:      1.0736:      0.0000:    YES   
*:           4059:C[CH](O)CN(C)C[CH](C)O                                                                                                                        :      5.4566:      9.8180:      9.8790:     -0.0610:      0.0000:    YES   
*:           4087:[O-][N+](=O)C1=CC=CC(=C1)N=C=O                                                                                                                :      4.0673:      6.0370:      8.3431:     -2.3061:      0.0000:    YES   
*:           4123:OC1=CC=C(C=C1C=O)[N+]([O-])=O                                                                                                                 :      3.5135:      8.1590:      7.7308:      0.4282:      0.0000:    YES   
*:           4128:OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                               :      3.7345:      9.3690:      7.9751:      1.3939:      0.0000:    YES   
*:           4141:S=C=NC1=CC=CC=C1                                                                                                                              :      0.5846:      3.1070:      4.4928:     -1.3858:      0.0000:    YES   
*:           4144:S=C1NC2=CC=CC=C2S1                                                                                                                            :      1.9110:      4.9170:      5.9592:     -1.0422:      0.0001:    YES   
*:           4148:O=NN1C=NC2=CC=CC=C12                                                                                                                          :      4.5787:      7.8330:      8.9085:     -1.0755:      0.0001:    YES   
*:           4151:[O-][N+](=O)C1=CC2=C(NN=C2)C=C1                                                                                                               :      5.5878:      8.8480:     10.0240:     -1.1760:      0.0001:    YES   
*:           4174:NC1=CC=C(C=C1)C#N                                                                                                                             :      4.3722:      7.7350:      8.6802:     -0.9452:      0.0001:    YES   
*:           4273:O[CH]1OCC=C2OC(=O)C=C12                                                                                                                       :      4.1194:      9.9710:      8.4007:      1.5703:      0.0001:    YES   
*:           4279:OS(=O)(=O)C1=C(C=O)C=CC=C1                                                                                                                    :      4.9099:     11.2030:      9.2745:      1.9285:      0.0000:    YES   
*:           4293:NC(=O)C1=CC=CC=C1                                                                                                                             :      3.3243:      8.6560:      7.5216:      1.1344:      0.0000:    YES   
*:           4321:ON=CC1=C(O)C=CC=C1                                                                                                                            :      4.7043:     10.4290:      9.0473:      1.3817:      0.0001:    YES   
*:           4325:CC1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                 :      4.1896:      5.1120:      8.4782:     -3.3662:      0.0000:    YES   
*:           4330:CC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                 :      4.1896:      5.1120:      8.4782:     -3.3662:      0.0000:    YES   
*:           4348:CC1=C(O)C=C(C=C1)[N+]([O-])=O                                                                                                                 :      4.1025:      8.6130:      8.3819:      0.2311:      0.0000:    YES   
*:           4352:CCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                :      4.3269:      7.2900:      8.6301:     -1.3401:      0.0000:    YES   
*:           4369:CN1N=NC2=C1C=CC=C2                                                                                                                            :      4.4204:      5.5040:      8.7334:     -3.2294:      0.0000:    YES   
*:           4418:NC(=O)NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                       :     12.8526:     15.7640:     18.0554:     -2.2914:      0.0001:    YES   
*:           4424:NN=CC1=CC=CC=C1                                                                                                                               :      2.3470:      6.1280:      6.4411:     -0.3131:      0.0000:    YES   
*:           4427:NC(=O)NC1=CC=CC=C1                                                                                                                            :      5.8717:      9.6970:     10.3379:     -0.6409:      0.0000:    YES   
*:           4428:NC1=CC=CC(=C1)NC=O                                                                                                                            :      5.5798:     11.5240:     10.0151:      1.5089:      0.0000:    YES   
*:           4440:NC(=O)C1=C(N)C=CC=C1                                                                                                                          :      5.4477:     12.1060:      9.8691:      2.2369:      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   
*:           4491:CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                          :      4.8812:      8.4370:      9.2428:     -0.8058:      0.0001:    YES   
*:           4512:CC1=NC2=C(CNC(=O)N2)C=N1                                                                                                                      :      8.1607:     13.0140:     12.8684:      0.1456:      0.0001:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                        :      6.1782:      8.6400:     10.6767:     -2.0367:      0.0001:    YES   
*:           4560:CSC1=NC(=C2N=C(C)NC2=N1)S                                                                                                                     :      7.2422:      9.0280:     11.8530:     -2.8250:      0.0001:    YES   
*:           4573:CN1C(=O)N(C)C2=C(N=NC(=N2)N)C1=O                                                                                                              :     11.6005:     12.1770:     16.6712:     -4.4942:      0.0001:    YES   
*:           4579:COC1=CC=CC=C1                                                                                                                                 :      0.7702:      3.4960:      4.6980:     -1.2020:      0.0000:    YES   
*:           4617:O[CH](C1=C(O)C=CC=C1)S(O)(=O)=O                                                                                                               :      9.1566:     17.4120:     13.9694:      3.4426:      0.0000:    YES   
*:           4664:CCOC(=O)C=C(C)C#N                                                                                                                             :      3.0173:      6.3680:      7.1822:     -0.8142:      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   
*:           4684:N[CH]([CH](O)C1=CC=CO1)C(O)=O                                                                                                                 :      7.9945:     14.3570:     12.6847:      1.6723:      0.0000:    YES   
*:           4685:CCOC(=O)C1=C(C)C(=O)ON1                                                                                                                       :      6.0473:      7.6480:     10.5320:     -2.8840:      0.0001:    YES   
*:           4698:NNC(=O)C1=C(N)C=CC=C1                                                                                                                         :      7.1869:     14.4850:     11.7918:      2.6932:      0.0000:    YES   
*:           4726:NNC(=S)NC1=CC=CC=C1                                                                                                                           :      5.2540:      9.4390:      9.6549:     -0.2159:      0.0000:    YES   
*:           4729:NC1=NC(=C2CCCC2=N1)S                                                                                                                          :      5.0569:      5.0070:      9.4370:     -4.4300:      0.0001:    YES   
*:           4746:CN(C)C1=NC2=CN=CN=C2N1                                                                                                                        :      8.5008:     11.5000:     13.2444:     -1.7444:      0.0001:    YES   
*:           4761:CN1C(=O)N(C)C2=C(NC(=N)N2)C1=O                                                                                                                :     11.8723:     14.2320:     16.9717:     -2.7397:      0.0001:    YES   
*:           4815:CNCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                  :      4.3875:      8.2760:      8.6971:     -0.4211:      0.0000:    YES   
*:           4840:COC(=O)NN=C(C)C1=CC=CO1                                                                                                                       :      5.1309:      7.9470:      9.5188:     -1.5718:      0.0000:    YES   
*:           4844:OCCNC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                 :      5.1506:     10.7570:      9.5406:      1.2164:      0.0000:    YES   
*:           4850:CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                :      6.3160:     12.3150:     10.8291:      1.4859:      0.0001:    YES   
*:           4919:CSCCSC1=C2N=CNC2=NC=N1                                                                                                                        :      7.9541:     11.4960:     12.6401:     -1.1441:      0.0001:    YES   
*:           4927:ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                      :     13.5908:     21.4760:     18.8715:      2.6045:      0.0001:    YES   
*:           4945:C[CH](O)C1=CC=CC=C1                                                                                                                           :      2.3775:      6.5390:      6.4750:      0.0640:      0.0000:    YES   
*:           4954:COC1=C(O)C(=CC=C1)C                                                                                                                           :      3.6451:      7.4370:      7.8762:     -0.4392:      0.0000:    YES   
*:           4962:CC1=C(O)C(=CC(=C1)O)C                                                                                                                         :      5.6237:     10.1490:     10.0637:      0.0853:      0.0000:    YES   
*:           5009:CC1=CC(=CC(=C1)N)C                                                                                                                            :      2.7834:      5.6350:      6.9236:     -1.2886:      0.0000:    YES   
*:           5011:CC1=C(C)C=C(N)C=C1                                                                                                                            :      2.0988:      5.6350:      6.1668:     -0.5318:      0.0000:    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   
*:           5039:NC1=C(SCCO)C=CC=C1                                                                                                                            :      3.9459:     11.5700:      8.2088:      3.3612:      0.0000:    YES   
*:           5041:CC1=C(O)C(=C(CS)C=N1)CS                                                                                                                       :      4.3615:     11.9070:      8.6683:      3.2387:      0.0000:    YES   
*:           5047:CCOC(=O)C(C#N)=C(C)C                                                                                                                          :      3.5667:      6.1730:      7.7896:     -1.6166:      0.0001:    YES   
*:           5074:ON1C(=O)[CH]2CCCC[CH]2C1=O                                                                                                                    :      4.4804:     10.1580:      8.7997:      1.3583:      0.0001:    YES   
*:           5085:CN(C)C1=CC=CC(=C1)S(O)(=O)=O                                                                                                                  :      7.5049:     10.3980:     12.1434:     -1.7454:      0.0000:    YES   
*:           5091:CCOC(=O)[CH]1CN(C)C(=O)C1=O                                                                                                                   :      5.6078:     12.5240:     10.0461:      2.4779:      0.0000:    YES   
*:           5095:CCOC(=O)C(=NOC(C)=O)C(C)=O                                                                                                                    :      4.4143:      7.9140:      8.7267:     -0.8127:      0.0001:    YES   
*:           5105:NNC(=O)CCC1=CC=NC=C1                                                                                                                          :      6.0984:     14.1840:     10.5884:      3.5956:      0.0000:    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   
*:           5196:O=C1N[CH]2CCCC[CH]2C(=O)N1                                                                                                                    :      4.0603:      9.8450:      8.3353:      1.5097:      0.0001:    YES   
*:           5207:CCOC1=CN=C(OCC)N=C1                                                                                                                           :      4.1274:      6.7850:      8.4095:     -1.6245:      0.0000:    YES   
*:           5210:CCOC(=O)CN1C=NC(=C1)C                                                                                                                         :      5.0451:      6.5540:      9.4240:     -2.8700:      0.0000:    YES   
*:           5246:NC1=NC(=C2CCCCC2=N1)N                                                                                                                         :      6.3547:      8.9140:     10.8719:     -1.9579:      0.0001:    YES   
*:           5250:CC(C)NC(=O)NC=C(C#N)C(N)=O                                                                                                                    :     10.6274:     17.9360:     15.5954:      2.3406:      0.0001:    YES   
*:           5255:CNC1=NC(=C2C=NN(C)C2=N1)NC                                                                                                                    :     11.1947:     11.0510:     16.2226:     -5.1716:      0.0001:    YES   
*:           5262:CCN(CC)C1=C2N=NNC2=NC=N1                                                                                                                      :      8.3619:     11.6520:     13.0909:     -1.4389:      0.0001:    YES   
*:           5275:OC1(CCCCC1)C#C                                                                                                                                :      0.6628:      5.9710:      4.5792:      1.3918:      0.0001:    YES   
*:           5278:C[C](O)(C#C)C1CCC1                                                                                                                            :      1.6800:      5.9710:      5.7038:      0.2672:      0.0001:    YES   
*:           5325:CCCCOC1=CS(=O)(=O)C=C1                                                                                                                        :      3.5696:      5.2720:      7.7929:     -2.5209:      0.0000:    YES   
*:           5331:CCOC(=O)C=CC(=O)OCC                                                                                                                           :      3.8990:      6.6130:      8.1569:     -1.5439:      0.0000:    YES   
*:           5350:C1C=CC[N+]12CC=CC2                                                                                                                            :      6.8740:     12.9100:     11.4460:      1.4640:      0.0000:    YES   
*:           5355:O=C1C[CH]2CCC[CH](C2)N1                                                                                                                       :      1.5398:      7.7060:      5.5488:      2.1572:      0.0000:    YES   
*:           5363:CCOC(=O)N1CCC=CC1                                                                                                                             :      2.6803:      6.6380:      6.8097:     -0.1717:      0.0000:    YES   
*:           5375:CC(=O)O[CH](CN1CC1)C=C                                                                                                                        :      5.3096:      7.1750:      9.7164:     -2.5414:      0.0000:    YES   
*:           5393:COC(=O)[CH]1CN(CCO)C(=O)C1                                                                                                                    :      6.0698:     14.4380:     10.5569:      3.8811:      0.0000:    YES   
*:           5398:NC(=O)[CH]1OCO[CH]2[CH](CO)OCO[CH]12                                                                                                          :      7.7420:     19.0300:     12.4056:      6.6244:      0.0001:    YES   
*:           5403:NC(=O)NN=C(C1CC1)C2CC2                                                                                                                        :      5.8529:      8.9830:     10.3171:     -1.3341:      0.0000:    YES   
*:           5405:OCCN(CCC#N)CCC#N                                                                                                                              :      6.5750:     15.2690:     11.1153:      4.1537:      0.0001:    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   
*:           5412:NCCNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                   :      7.2985:     13.3500:     11.9152:      1.4348:      0.0001:    YES   
*:           5427:CC(=C)CCC(C)=C                                                                                                                                :     -0.4476:      0.3830:      3.3517:     -2.9687:      0.0000:    YES   
*:           5437:CC(C)CN1CCC(=O)NC1=S                                                                                                                          :      4.2803:      8.5930:      8.5785:      0.0145:      0.0000:    YES   
*:           5440:CC1(C)C(=NO)C(C)(C)C1=NO                                                                                                                      :      4.6198:      9.0700:      8.9538:      0.1162:      0.0001:    YES   
*:           5486:CC(=O)C1CCCCC1                                                                                                                                :      0.1944:      4.0450:      4.0614:     -0.0164:      0.0000:    YES   
*:           5496:CC(C)(C)[C](C)(O)C#C                                                                                                                          :      1.9144:      5.6160:      5.9630:     -0.3470:      0.0001:    YES   
*:           5503:CC=C[CH]1OCC[CH](C)O1                                                                                                                         :      1.3437:      4.0920:      5.3320:     -1.2400:      0.0000:    YES   
*:           5511:C[CH]1CC[C]2(CCCO2)O1                                                                                                                         :      1.7750:      5.2920:      5.8088:     -0.5168:      0.0000:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                              :      1.0114:      3.5420:      4.9647:     -1.4227:      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   
*:           5578:OC(=O)CCCCCCC(O)=O                                                                                                                            :      3.9651:     10.7750:      8.2301:      2.5449:      0.0000:    YES   
*:           5583:CC(=O)OCCSCCOC(C)=O                                                                                                                           :      3.8616:      8.1050:      8.1156:     -0.0106:      0.0000:    YES   
*:           5602:SCC[CH]1CCC=CC1                                                                                                                               :     -0.3374:      2.1330:      3.4735:     -1.3405:      0.0000:    YES   
*:           5619:CCN(CC)C(=O)C(C)=C                                                                                                                            :      2.9972:      7.1050:      7.1600:     -0.0550:      0.0000:    YES   
*:           5626:CCC1(CC)SCCNC1=O                                                                                                                              :      3.5182:      9.4450:      7.7360:      1.7090:      0.0000:    YES   
*:           5633:CC(C)OC(=O)N1CCCC1                                                                                                                            :      3.3176:      6.5830:      7.5142:     -0.9312:      0.0000:    YES   
*:           5637:N[CH](C1CCCCC1)C(O)=O                                                                                                                         :      3.7612:      8.5670:      8.0047:      0.5623:      0.0000:    YES   
*:           5675:CCOC(=O)CNC(=O)OC(C)C                                                                                                                         :      6.4742:      8.0150:     11.0040:     -2.9890:      0.0000:    YES   
*:           5680:CCCCCCCSC#N                                                                                                                                   :      1.8405:      3.6200:      5.8813:     -2.2613:      0.0001:    YES   
*:           5697:CC(C)CCC(C)=C                                                                                                                                 :     -0.8140:      0.1270:      2.9466:     -2.8196:      0.0000:    YES   
*:           5702:CCN(CC)CCCC#N                                                                                                                                 :      3.2853:      7.3270:      7.4785:     -0.1515:      0.0001:    YES   
*:           5734:CN(C)CCN(CC(O)=O)CC(O)=O                                                                                                                      :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5736:CN(CCN(C)CC(O)=O)CC(O)=O                                                                                                                      :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5741:CNC(=O)OCCSCCOC(=O)NC                                                                                                                         :     10.1242:     11.5140:     15.0392:     -3.5252:      0.0000:    YES   
*:           5757:CC(C)C(=O)C(C)(C)C                                                                                                                            :      0.1976:      3.6900:      4.0650:     -0.3750:      0.0000:    YES   
*:           5777:CCCCCC[CH]1CO1                                                                                                                                :     -0.4607:      3.1820:      3.3372:     -0.1552:      0.0000:    YES   
*:           5803:CCCCCOC(=O)CC                                                                                                                                 :      0.7906:      3.1410:      4.7206:     -1.5796:      0.0000:    YES   
*:           5818:CC(C)C[C](C)(O)C(C)=O                                                                                                                         :      1.6769:      4.4960:      5.7004:     -1.2044:      0.0000:    YES   
*:           5862:CCCCN=CCCC                                                                                                                                    :      0.3967:      1.5750:      4.2851:     -2.7101:      0.0000:    YES   
*:           5892:CCO[CH]1CCCC[CH]1N                                                                                                                            :      0.7557:      6.6700:      4.6820:      1.9880:      0.0000:    YES   
*:           5905:CCCCCNC(=O)[CH](C)O                                                                                                                           :      4.8274:      7.8010:      9.1833:     -1.3823:      0.0000:    YES   
*:           5913:CC[CH](C)CC[CH](N)C(O)=O                                                                                                                      :      3.7269:      8.2110:      7.9667:      0.2443:      0.0000:    YES   
*:           5940:CC(CC(C)(C)C)=NNC(N)=O                                                                                                                        :      4.8637:      8.2720:      9.2235:     -0.9515:      0.0000:    YES   
*:           5988:CCCCOCCCC                                                                                                                                     :     -0.4731:      2.3260:      3.3235:     -0.9975:      0.0000:    YES   
*:           6013:CCOCC[CH](O)COCC                                                                                                                              :      2.4609:      8.8180:      6.5671:      2.2509:      0.0000:    YES   
*:           6014:CCCCOS(=O)OCCCC                                                                                                                               :      2.4460:      3.9470:      6.5507:     -2.6037:      0.0000:    YES   
*:           6033:CCCCCCCCN                                                                                                                                     :      0.8172:      4.2590:      4.7500:     -0.4910:      0.0000:    YES   
*:           6036:CC(C)(C)CC(C)(C)N                                                                                                                             :      0.5633:      4.2590:      4.4692:     -0.2102:      0.0000:    YES   
*:           6041:CCN(CC)C(C)(C)CO                                                                                                                              :      2.2444:      8.2590:      6.3277:      1.9313:      0.0000:    YES   
*:           6042:CCCCNC(C)(C)CO                                                                                                                                :      2.6684:      8.4780:      6.7965:      1.6815:      0.0000:    YES   
*:           6049:CCCCOCCOCCN                                                                                                                                   :      1.9979:      8.3690:      6.0552:      2.3138:      0.0000:    YES   
*:           6074:ON(O)NC(=N)NCCCCCCNC(=N)NN(O)O                                                                                                                :     22.9436:     34.3820:     29.2114:      5.1706:      0.0001:    YES   
*:           6078:[O-][N+](=O)N1C(=O)C2=C(C=CC=C2)C1=O                                                                                                          :      6.3259:      8.7080:     10.8400:     -2.1320:      0.0001:    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   
*:           6156:ON1C(=O)NC2=C(C=CC=C2)C1=O                                                                                                                    :      8.0003:     12.1400:     12.6911:     -0.5511:      0.0001:    YES   
*:           6190:O=CC1=CC=C(C=O)C=C1                                                                                                                           :      1.6433:      7.4750:      5.6632:      1.8118:      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   
*:           6260:CC(=O)OC1=C(C=CC=C1)[N+]([O-])=O                                                                                                              :      4.3036:      6.5920:      8.6043:     -2.0123:      0.0000:    YES   
*:           6274:COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O                                                                                                             :      4.9452:     12.4870:      9.3136:      3.1734:      0.0000:    YES   
*:           6277:COC1=C(C=C(C=O)C=C1O)[N+]([O-])=O                                                                                                             :      4.8581:     12.4870:      9.2173:      3.2697:      0.0000:    YES   
*:           6280:COC(=O)C1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                           :      5.8976:      7.3460:     10.3665:     -3.0205:      0.0000:    YES   
*:           6304:O=C1CN(N=CC2=CC=CO2)C(=O)N1                                                                                                                   :      8.0240:      9.4710:     12.7173:     -3.2463:      0.0001:    YES   
*:           6327:N#CCNC1=CC=CC=C1                                                                                                                              :      4.8066:      8.7620:      9.1604:     -0.3984:      0.0001:    YES   
*:           6329:NC1=CNC2=C1C=CC=C2                                                                                                                            :      5.9207:      9.5040:     10.3921:     -0.8881:      0.0000:    YES   
*:           6332:CC1=CC=C2NC(=O)NC2=C1                                                                                                                         :      6.7860:      9.2540:     11.3486:     -2.0946:      0.0000:    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   
*:           6357:O=C1N[CH](CC2=CC=CO2)C(=O)N1                                                                                                                  :      5.8601:      9.7750:     10.3251:     -0.5501:      0.0001:    YES   
*:           6359:NC(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                    :      9.1794:     14.3930:     13.9946:      0.3984:      0.0000:    YES   
*:           6385:CC1=C2NC(=N)SC2=CC=C1                                                                                                                         :      4.6226:      8.8730:      8.9570:     -0.0840:      0.0000:    YES   
*:           6390:CC1=NN=NN1C2=CC=CC=C2                                                                                                                         :      4.5835:      8.6110:      8.9137:     -0.3027:      0.0001:    YES   
*:           6395:NNC(=O)C1=NC2=CC=CC=C2N1                                                                                                                      :      8.3875:     15.2010:     13.1192:      2.0818:      0.0001:    YES   
*:           6397:O=C(NNCC#N)C1=CC=NC=C1                                                                                                                        :      8.4023:     16.9590:     13.1355:      3.8235:      0.0001:    YES   
*:           6415:NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                        :      7.8124:     14.7770:     12.4834:      2.2936:      0.0001:    YES   
*:           6459:CC(=O)OC1=CC=CC=C1                                                                                                                            :      2.8629:      4.1880:      7.0116:     -2.8236:      0.0000:    YES   
*:           6471:COC(=O)C1=CC=C(S)C=C1                                                                                                                         :      1.8343:      5.4720:      5.8744:     -0.4024:      0.0000:    YES   
*:           6479:O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                      :      5.3793:      8.1610:      9.7935:     -1.6325:      0.0000:    YES   
*:           6488:CC1=CC(=C(C=C1)C(O)=O)O                                                                                                                       :      6.0565:      7.8040:     10.5422:     -2.7382:      0.0000:    YES   
*:           6495:OC(=O)CC1=CC=C(O)C=C1                                                                                                                         :      4.5425:     11.3370:      8.8684:      2.4686:      0.0000:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                         :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6510:CS(=O)(=O)C1=CC=C(C=O)C=C1                                                                                                                    :      4.4352:      8.5070:      8.7498:     -0.2428:      0.0000:    YES   
*:           6518:O=C1OC(=O)[CH]2[CH]3CC[CH](O3)[CH]12                                                                                                          :      3.9893:      7.9790:      8.2568:     -0.2778:      0.0001:    YES   
*:           6525:CS(=O)(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                 :      6.7994:     10.6000:     11.3634:     -0.7634:      0.0000:    YES   
*:           6527:OC(=O)CS(=O)(=O)C1=CC=CC=C1                                                                                                                   :      5.2854:     11.0320:      9.6897:      1.3423:      0.0000:    YES   
*:           6535:CC1=CC=C(C=N)C=C1                                                                                                                             :      1.0701:      3.7060:      5.0295:     -1.3235:      0.0000:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                      :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6596:OC(=O)CCC1=CC=NC=C1                                                                                                                           :      3.2416:     10.1150:      7.4302:      2.6848:      0.0000:    YES   
*:           6622:C[CH](O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                             :      3.9054:      8.9430:      8.1640:      0.7790:      0.0000:    YES   
*:           6641:O[CH](CC1=CC=CC=N1)C(O)=O                                                                                                                     :      5.3373:     10.9210:      9.7470:      1.1740:      0.0000:    YES   
*:           6653:COC1=CC(=C(OC)C=C1)[N+]([O-])=O                                                                                                               :      3.6589:      7.1280:      7.8915:     -0.7635:      0.0000:    YES   
*:           6674:CC1=CC(=C(C#N)C(=N1)N)C                                                                                                                       :      5.5014:     10.5330:      9.9284:      0.6046:      0.0001:    YES   
*:           6680:NC(=O)NN=CC1=CC=CC=C1                                                                                                                         :      6.0121:     10.1030:     10.4931:     -0.3901:      0.0000:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                          :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6692:[O-][N+]1=C(SC2=NCCN2)C=CC=C1                                                                                                                 :      4.5342:     15.2810:      8.8592:      6.4218:      0.0001:    YES   
*:           6698:CC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                      :      8.0289:     13.2060:     12.7227:      0.4833:      0.0000:    YES   
*:           6719:CC(CSC1=C2N=CNC2=NC=N1)=NO                                                                                                                    :      9.4915:     13.6220:     14.3397:     -0.7177:      0.0001:    YES   
*:           6723:NNC(=S)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                          :      6.8350:     12.2500:     11.4029:      0.8471:      0.0001:    YES   
*:           6745:CC(=O)C=NNC1=CC=CC=C1                                                                                                                         :      4.3509:      7.1650:      8.6566:     -1.4916:      0.0000:    YES   
*:           6750:O=C(NC1=CC=CC=C1)N2CC2                                                                                                                        :      5.4322:      9.3690:      9.8520:     -0.4830:      0.0000:    YES   
*:           6755:CC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                      :      6.6280:      9.0000:     11.1739:     -2.1739:      0.0000:    YES   
*:           6767:CC1=CC=C(C=C1)[N+]2=NOC(=C2)O                                                                                                                 :     11.4427:     17.0160:     16.4968:      0.5192:      0.0001:    YES   
*:           6768:CC1=CC=CC(=C1NC=O)NC=O                                                                                                                        :      6.5188:     10.6350:     11.0532:     -0.4182:      0.0000:    YES   
*:           6773:OC1=CC=CC2=C1N(CCC2)N=O                                                                                                                       :      4.6736:      9.4890:      9.0133:      0.4757:      0.0000:    YES   
*:           6786:CCOC(=O)N(N=O)C1=CC=CC=C1                                                                                                                     :      5.9158:      7.4750:     10.3866:     -2.9116:      0.0000:    YES   
*:           6793:NNC(=O)[CH]1COC2=C(O1)C=CC=C2                                                                                                                 :      7.6460:     13.4280:     12.2994:      1.1286:      0.0001:    YES   
*:           6809:NC(=O)NC1=C(OCC(O)=O)C=CC=C1                                                                                                                  :     10.8906:     15.2030:     15.8864:     -0.6834:      0.0000:    YES   
*:           6845:CC1=NC(=C2N=C(NC2=N1)SCCC(O)=O)O                                                                                                              :     11.9014:     20.1830:     17.0039:      3.1791:      0.0001:    YES   
*:           6888:CCOC(=O)C1=CC=CC=C1                                                                                                                           :      1.7419:      4.3360:      5.7722:     -1.4362:      0.0000:    YES   
*:           6908:CCOC1=CC(=CC=C1O)C=O                                                                                                                          :      3.0665:      9.9590:      7.2366:      2.7224:      0.0000:    YES   
*:           6935:COC1=C(OC)C=C(C=O)C=C1                                                                                                                        :      3.1617:      7.3280:      7.3418:     -0.0138:      0.0000:    YES   
*:           6940:CCOC(=O)C1=CC(=CC=C1)O                                                                                                                        :      4.0189:      8.3200:      8.2896:      0.0304:      0.0000:    YES   
*:           6942:CCC(=O)C1=C(O)C=C(O)C=C1                                                                                                                      :      6.1153:      9.7500:     10.6072:     -0.8572:      0.0000:    YES   
*:           6957:COC1=C(OC)C=C(C=C1)C(O)=O                                                                                                                     :      5.4387:      9.4210:      9.8592:     -0.4382:      0.0000:    YES   
*:           6960:CCOC1=CC(=CC=C1O)C(O)=O                                                                                                                       :      5.6355:     12.0530:     10.0767:      1.9763:      0.0000:    YES   
*:           6961:COC1=C(O)C=CC(=C1)CC(O)=O                                                                                                                     :      6.5008:     12.5650:     11.0334:      1.5316:      0.0000:    YES   
*:           6988:C1CNC2=C(C1)C=CC=C2                                                                                                                           :      3.3961:      5.5690:      7.6010:     -2.0320:      0.0000:    YES   
*:           6993:CN(C(C)=O)C1=CC=CC=C1                                                                                                                         :      3.6405:      6.9000:      7.8712:     -0.9712:      0.0000:    YES   
*:           7068:COC1=C(N)C=C(C=C1)C(C)=O                                                                                                                      :      3.5149:      9.6880:      7.7323:      1.9557:      0.0000:    YES   
*:           7078:COC1=CC=C(CC(N)=O)C=C1                                                                                                                        :      3.8653:     10.2720:      8.1197:      2.1523:      0.0000:    YES   
*:           7085:N[CH](CC1=CC=C(O)C=C1)C(O)=O                                                                                                                  :      7.2003:     13.9030:     11.8067:      2.0963:      0.0000:    YES   
*:           7089:OC[CH](NC1=CC=CC=C1)C(O)=O                                                                                                                    :      6.5138:     13.5210:     11.0477:      2.4733:      0.0000:    YES   
*:           7097:N[C](CO)(C(O)=O)C1=CC=CC=C1                                                                                                                   :      6.5694:     14.3560:     11.1092:      3.2468:      0.0000:    YES   
*:           7103:COC1=CC=CC(=C1OC)C(N)=O                                                                                                                       :      4.3021:     11.1110:      8.6026:      2.5084:      0.0000:    YES   
*:           7133:CC(C)=NNC(=O)C1=CC=NC=C1                                                                                                                      :      5.5605:     10.8630:      9.9938:      0.8692:      0.0000:    YES   
*:           7142:NC(=O)NC(=O)NCC1=CC=CC=C1                                                                                                                     :      9.3908:     13.4450:     14.2284:     -0.7834:      0.0000:    YES   
*:           7176:C#CCCCCCC#C                                                                                                                                   :     -0.3855:      1.9630:      3.4203:     -1.4573:      0.0001:    YES   
*:           7197:CN(C(N)=O)C1=CC=C(C)C=C1                                                                                                                      :      5.7640:      8.3420:     10.2187:     -1.8767:      0.0000:    YES   
*:           7211:COC1=C(NC(C)=O)C=CC(=C1)N                                                                                                                     :      6.2850:     12.8890:     10.7947:      2.0943:      0.0000:    YES   
*:           7214:NNC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                    :      6.3128:     15.7380:     10.8255:      4.9125:      0.0000:    YES   
*:           7225:CCC1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                    :      7.8363:     12.4470:     12.5098:     -0.0628:      0.0000:    YES   
*:           7235:N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                     :      6.7287:     14.2450:     11.2854:      2.9596:      0.0001:    YES   
*:           7242:CC(C)NS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O                                                                                                      :      4.2522:      8.1900:      8.5474:     -0.3574:      0.0001:    YES   
*:           7248:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O                                                                                                    :     12.6437:     18.5500:     17.8245:      0.7255:      0.0001:    YES   
*:           7257:CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                               :      9.6731:     11.6090:     14.5405:     -2.9315:      0.0001:    YES   
*:           7263:CC(=O)NC1=NC(=NC(=C1)C)NC(C)=O                                                                                                                :      9.6374:     10.6230:     14.5009:     -3.8779:      0.0000:    YES   
*:           7299:CN1C(=O)N(C)C2=C(N(C)C(=N2)NC(N)=O)C1=O                                                                                                       :     14.9674:     21.0740:     20.3934:      0.6806:      0.0001:    YES   
*:           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   
*:           7437:COC(OC)C1=CC(=CC=C1)N                                                                                                                         :      4.0391:      8.8420:      8.3119:      0.5301:      0.0000:    YES   
*:           7444:O=C(CSC#N)OC1CCCCC1                                                                                                                           :      4.2950:      6.7210:      8.5948:     -1.8738:      0.0001:    YES   
*:           7448:CNS(=O)(=O)C1=C(C)C=CC(=C1)C                                                                                                                  :      3.6289:      5.9470:      7.8584:     -1.9114:      0.0001:    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   
*:           7495:CCN(CC)C1=C2N=CNC2=NC=N1                                                                                                                      :      8.2087:     11.2550:     12.9215:     -1.6665:      0.0001:    YES   
*:           7513:CCCCN1C=NC2=C1N=C(N)N=C2O                                                                                                                     :      8.6130:     11.8890:     13.3685:     -1.4795:      0.0001:    YES   
*:           7516:CNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                              :     12.8917:     13.5560:     18.0988:     -4.5428:      0.0001:    YES   
*:           7530:CCCCSC1=C2N=CNC2=NC(=N1)N                                                                                                                     :      8.8180:      9.1800:     13.5951:     -4.4151:      0.0001:    YES   
*:           7544:CCCCCC1=CN=CC=N1                                                                                                                              :      1.3186:      5.0000:      5.3043:     -0.3043:      0.0000:    YES   
*:           7611:C[CH]1CC=C(C)C[CH]1C=O                                                                                                                        :     -0.4331:      3.6460:      3.3677:      0.2783:      0.0000:    YES   
*:           7614:C[CH]1CCCC[C]1(O)C#C                                                                                                                          :      1.7918:      5.8480:      5.8274:      0.0206:      0.0001:    YES   
*:           7621:C=CC(=O)OC1CCCCC1                                                                                                                             :      1.8929:      3.7750:      5.9392:     -2.1642:      0.0000:    YES   
*:           7639:CCOC(=O)CC(=C)C(=O)OCC                                                                                                                        :      3.7816:      6.2160:      8.0272:     -1.8112:      0.0000:    YES   
*:           7661:CCOC(=O)CC(O)=CC(=O)OCC                                                                                                                       :      6.3219:      9.7540:     10.8356:     -1.0816:      0.0000:    YES   
*:           7671:C[N+](C)(C)C1=CC=CC=C1                                                                                                                        :      6.4630:     13.1790:     10.9915:      2.1875:      0.0000:    YES   
*:           7675:C=CCN(CC=C)CC=C                                                                                                                               :      2.1173:      4.0820:      6.1872:     -2.1052:      0.0000:    YES   
*:           7677:C1CN(CCO1)[CH]2CCC=C2                                                                                                                         :      3.0203:      6.5210:      7.1855:     -0.6645:      0.0000:    YES   
*:           7718:CCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                               :     11.1913:     13.4310:     16.2188:     -2.7878:      0.0001:    YES   
*:           7740:CC(C)C[CH](NCCC#N)C(O)=O                                                                                                                      :      6.6112:     11.3750:     11.1554:      0.2196:      0.0001:    YES   
*:           7774:C[CH]1CCCC[C]1(O)C=C                                                                                                                          :      1.6591:      5.0690:      5.6807:     -0.6117:      0.0000:    YES   
*:           7794:CCCCCC(=O)OCC=C                                                                                                                               :      1.8989:      3.1460:      5.9457:     -2.7997:      0.0000:    YES   
*:           7819:COC[C]1(C)COC(=O)[CH](C)C1                                                                                                                    :      0.9931:      5.4280:      4.9444:      0.4836:      0.0000:    YES   
*:           7822:CCC(OC(=O)CC)OC(=O)CC                                                                                                                         :      4.3902:      5.8860:      8.7000:     -2.8140:      0.0000:    YES   
*:           7826:CCOC(=O)CCCC(=O)OCC                                                                                                                           :      3.4737:      5.8860:      7.6868:     -1.8008:      0.0000:    YES   
*:           7842:OCC1(CO)CCC(CO)(CO)C1=O                                                                                                                       :      5.4496:     12.6700:      9.8712:      2.7988:      0.0000:    YES   
*:           7853:C1CCC2(CC1)CCCN2                                                                                                                              :      1.5706:      4.6290:      5.5829:     -0.9539:      0.0000:    YES   
*:           7908:CCCCOCCOCCSC#N                                                                                                                                :      2.8751:      7.6060:      7.0251:      0.5809:      0.0001:    YES   
*:           7931:CCOC(=O)[CH](C)CC(C)=NNC(N)=O                                                                                                                 :      6.4920:     11.0190:     11.0236:     -0.0046:      0.0000:    YES   
*:           7962:CCOC(=O)NC[CH](C)NC(=O)OCC                                                                                                                    :      8.3719:      9.2970:     13.1019:     -3.8049:      0.0000:    YES   
*:           7969:C=CC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                   :     14.9324:      8.8100:     20.3547:    -11.5447:      0.0001:    YES   
*:           7971:CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C                                                                                                                :      9.8030:      7.7640:     14.6841:     -6.9201:      0.0001:    YES   
*:           7987:CC(C)C1CCC(O)CC1                                                                                                                              :      1.2080:      4.9390:      5.1820:     -0.2430:      0.0000:    YES   
*:           7988:C[CH](CC=O)CC(C)(C)C                                                                                                                          :     -0.1152:      3.3070:      3.7191:     -0.4121:      0.0000:    YES   
*:           8033:CCCCC[C](C)(O)CC(O)=O                                                                                                                         :      4.1297:      9.8360:      8.4120:      1.4240:      0.0000:    YES   
*:           8047:COCCC(=O)OCC[CH](C)OC                                                                                                                         :      3.5786:      7.1270:      7.8028:     -0.6758:      0.0000:    YES   
*:           8050:CCS(=O)(=O)C1(CCCC1)S(=O)(=O)CC                                                                                                               :      5.2715:      8.8930:      9.6743:     -0.7813:      0.0001:    YES   
*:           8067:CN1CCCCCC[CH]1CO                                                                                                                              :      1.7964:      8.4920:      5.8325:      2.6595:      0.0000:    YES   
*:           8116:CCCC[CH](C)CCC                                                                                                                                :     -1.4061:     -0.6020:      2.2920:     -2.8940:      0.0000:    YES   
*:           8117:CC(C)(C)CC(C)(C)C                                                                                                                             :     -1.0979:     -0.6020:      2.6328:     -3.2348:      0.0000:    YES   
*:           8118:CCCCCCC(C)C                                                                                                                                   :     -1.2679:     -0.6020:      2.4447:     -3.0467:      0.0000:    YES   
*:           8130:CCCCNC(=S)NCCCC                                                                                                                               :      3.1577:      5.3800:      7.3375:     -1.9575:      0.0000:    YES   
*:           8144:CCCCCCC(C)(C)O                                                                                                                                :      0.5844:      4.3850:      4.4925:     -0.1075:      0.0000:    YES   
*:           8145:CCC(O)(CC)CC(C)C                                                                                                                              :      1.3282:      4.3850:      5.3149:     -0.9299:      0.0000:    YES   
*:           8169:CCSCCS(=O)(=O)CS(=O)(=O)CCSCC                                                                                                                 :      7.3283:     12.7280:     11.9481:      0.7799:      0.0001:    YES   
*:           8186:CC[CH](C)NN([CH](C)CC)C(N)=O                                                                                                                  :      5.0759:     10.3960:      9.4580:      0.9380:      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   
*:           8264:OC1=CC2=C(C=C1)N=CC=C2                                                                                                                        :      2.8856:     10.1450:      7.0366:      3.1084:      0.0000:    YES   
*:           8277:OC(=O)CC1=CC=C(C=C1)C#N                                                                                                                       :      4.2263:      9.3700:      8.5188:      0.8512:      0.0001:    YES   
*:           8278:OC(=O)C1=CC2=CC=CC=C2N1                                                                                                                       :      4.2038:     10.7500:      8.4939:      2.2561:      0.0000:    YES   
*:           8281:OC1=C2C=CC=CC2=C(O)N=C1                                                                                                                       :      5.4620:     14.1280:      9.8849:      4.2431:      0.0000:    YES   
*:           8299:OS(=O)(=O)C1=C2C=CN=CC2=CC=C1                                                                                                                 :      6.1359:     12.4920:     10.6300:      1.8620:      0.0001:    YES   
*:           8301:OC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O                                                                                                            :      3.7217:     10.2920:      7.9610:      2.3310:      0.0000:    YES   
*:           8303:OC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                            :      3.6346:     10.2920:      7.8647:      2.4273:      0.0000:    YES   
*:           8355:O=S(=O)(NC1=NC=CS1)C2=CC=CC=C2                                                                                                                :      6.3699:      9.7800:     10.8886:     -1.1086:      0.0001:    YES   
*:           8367:CC(=O)NC1=C(C=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                      :      8.9724:     15.3100:     13.7658:      1.5442:      0.0001:    YES   
*:           8369:COC1=C(O)C=CC(=C1[N+]([O-])=O)C=C[N+]([O-])=O                                                                                                 :      6.2128:     13.0740:     10.7149:      2.3591:      0.0001:    YES   
*:           8380:CC(=O)C1=NN(N=N1)C2=CC=CC=C2                                                                                                                  :      6.1907:     11.3930:     10.6905:      0.7025:      0.0001:    YES   
*:           8384:OC(=O)C[CH](SC1=NC=NC2=C1N=CN2)C(O)=O                                                                                                         :     11.3376:     19.7830:     16.3806:      3.4024:      0.0001:    YES   
*:           8414:CC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                     :      4.6052:      9.7060:      8.9377:      0.7683:      0.0000:    YES   
*:           8418:OC(=O)C=CC1=C(O)C=CC=C1                                                                                                                       :      4.6758:     11.8700:      9.0157:      2.8543:      0.0000:    YES   
*:           8421:CC(=O)OC1=C(C=O)C=CC=C1                                                                                                                       :      3.8935:      6.7900:      8.1509:     -1.3609:      0.0000:    YES   
*:           8475:CC(=O)N=CC1=C(O)C=CC=C1                                                                                                                       :      4.7281:     10.2200:      9.0736:      1.1464:      0.0000:    YES   
*:           8479:COC1=C(OC)C=C(C=C1)C#N                                                                                                                        :      4.2967:      6.7400:      8.5967:     -1.8567:      0.0001:    YES   
*:           8542:CNC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                    :      8.7751:     10.4280:     13.5477:     -3.1197:      0.0000:    YES   
*:           8550:CCN1C(=CC(=O)C=C1C(O)=O)C(O)=O                                                                                                                :      9.8284:     15.9390:     14.7121:      1.2269:      0.0000:    YES   
*:           8555:S=C1NC[CH](S1)C2=CC=CC=C2                                                                                                                     :      1.6180:      5.7240:      5.6352:      0.0888:      0.0001:    YES   
*:           8559:CC(=O)N1C(=N)NC2=C1C=CC=C2                                                                                                                    :      6.9872:     12.0100:     11.5711:      0.4389:      0.0001:    YES   
*:           8563:CC(=O)NC1=CC2=C(NC(=N)S2)C=C1                                                                                                                 :      7.8960:     14.8570:     12.5758:      2.2812:      0.0001:    YES   
*:           8583:CC1=C(C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C)[N+]([O-])=O                                                                                    :      4.7369:      9.3520:      9.0833:      0.2687:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                       :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8628:C[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                 :      7.9375:      9.7750:     12.6217:     -2.8467:      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   
*:           8667:CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(O)(=O)=O                                                                                                        :      9.4875:     13.3760:     14.3352:     -0.9592:      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   
*:           8698:OC(=O)CCC(=NNC1=CC=C(C=N1)[N+]([O-])=O)C(O)=O                                                                                                 :     10.4913:     19.2920:     15.4449:      3.8471:      0.0001:    YES   
*:           8792:COC1=CC(=CC=C1O)CC(=S)C(O)=O                                                                                                                  :      4.3963:     12.6360:      8.7068:      3.9292:      0.0000:    YES   
*:           8815:CC1=C(C)C=C(CC#N)C=C1                                                                                                                         :      2.1514:      5.5230:      6.2250:     -0.7020:      0.0001:    YES   
*:           8817:C[N+]1=CC2=CC=CC=C2C=C1                                                                                                                       :      7.7750:     10.8330:     12.4420:     -1.6090:      0.0000:    YES   
*:           8834:CON=C(C)C(=O)C1=CC=CC=C1                                                                                                                      :      2.8169:      5.3010:      6.9607:     -1.6597:      0.0001:    YES   
*:           8836:COC1=CC2=C(C=C1)C(=O)[CH](N)C2                                                                                                                :      4.6146:      9.2370:      8.9481:      0.2889:      0.0000:    YES   
*:           8843:CC(=O)NCC(=O)C1=CC=CC=C1                                                                                                                      :      4.8167:     10.1850:      9.1715:      1.0135:      0.0000:    YES   
*:           8869:CNC(=O)OC1=CC=C(C=C1)C(C)=O                                                                                                                   :      6.3972:     10.2330:     10.9188:     -0.6858:      0.0000:    YES   
*:           8908:CC(C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                          :      3.9531:      6.6180:      8.2168:     -1.5988:      0.0000:    YES   
*:           8929:CC1=NC2=CC=CC3=C2N1CCN3                                                                                                                       :      6.5011:      8.5300:     11.0337:     -2.5037:      0.0001:    YES   
*:           8945:CCOC(=O)NC1=NC2=CC=CC=C2N1                                                                                                                    :      7.6134:     11.7060:     12.2633:     -0.5573:      0.0001:    YES   
*:           8957:CC(C)=NNC1=NC2=CC=CC=C2S1                                                                                                                     :      5.5001:      9.2060:      9.9271:     -0.7211:      0.0001:    YES   
*:           8961:NC(=O)C1=C(N)N(CC2=CC=CC=C2)N=N1                                                                                                              :      9.5684:     15.4250:     14.4247:      1.0003:      0.0001:    YES   
*:           8982:CN1C=[N+](C)C(=O)C2=C1C=CC=C2                                                                                                                 :     10.3633:     16.2680:     15.3034:      0.9646:      0.0000:    YES   
*:           8983:CN1NC(=O)C[CH]1C2=CC=CC=C2                                                                                                                    :      5.3797:     11.0960:      9.7939:      1.3021:      0.0001:    YES   
*:           9003:CN(C(=O)CSC(N)=O)C1=CC=CC=C1                                                                                                                  :      7.9843:      8.6760:     12.6734:     -3.9974:      0.0000:    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   
*:           9078:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC(O)=O)C1=O                                                                                                       :     12.6324:     15.5320:     17.8120:     -2.2800:      0.0001:    YES   
*:           9141:CC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                     :      3.3492:      7.1080:      7.5492:     -0.4412:      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   
*:           9165:CC(C)C1=CC=CC(=O)C(=C1)O                                                                                                                      :      3.2241:      4.5260:      7.4109:     -2.8849:      0.0000:    YES   
*:           9208:CC(=O)OCCOC1=CC=CC=C1                                                                                                                         :      3.1612:      5.9960:      7.3413:     -1.3453:      0.0000:    YES   
*:           9216:CC(C)OC(=O)C1=CC=C(O)C=C1                                                                                                                     :      4.9943:      8.1960:      9.3678:     -1.1718:      0.0000:    YES   
*:           9236:COC1=CC(=CC(=C1C=O)OC)C                                                                                                                       :      3.5949:      7.2850:      7.8208:     -0.5358:      0.0000:    YES   
*:           9246:COC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                    :      3.1373:      9.1630:      7.3149:      1.8481:      0.0000:    YES   
*:           9249:COC1=C(CCC(O)=O)C=CC=C1                                                                                                                       :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9268:CCOC1=CC=CC(=C1)OCC(O)=O                                                                                                                      :      5.4382:      8.8790:      9.8586:     -0.9796:      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   
*:           9293:CN(C)C1=CC=C(C=C)C=C1                                                                                                                         :      2.4515:      4.3580:      6.5568:     -2.1988:      0.0000:    YES   
*:           9301:CC(C)N=CC1=CC=CC=C1                                                                                                                           :      0.7780:      3.1610:      4.7066:     -1.5456:      0.0000:    YES   
*:           9329:OCCCN=CC1=CC=CC=C1                                                                                                                            :      1.9650:      7.5990:      6.0189:      1.5801:      0.0000:    YES   
*:           9422:OCCNC(=O)COC1=CC=CC=C1                                                                                                                        :      5.2719:     13.4380:      9.6747:      3.7633:      0.0000:    YES   
*:           9436:CCOC(=O)C1=C(NC(=C1C)C)C(O)=O                                                                                                                 :      7.2411:     11.7210:     11.8517:     -0.1307:      0.0000:    YES   
*:           9458:CC(C)(NNC1=CC=CC=C1)C#N                                                                                                                       :      6.4543:     10.8930:     10.9820:     -0.0890:      0.0001:    YES   
*:           9459:C1CCN(C1)N=NC2=CC=CC=C2                                                                                                                       :      5.1602:      6.3800:      9.5512:     -3.1712:      0.0000:    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   
*:           9497:NC1=C2N=CN(C3CCCC3)C2=NC=N1                                                                                                                   :      8.3567:     11.6880:     13.0851:     -1.3971:      0.0001:    YES   
*:           9529:C1CN(CCN1)C2=CC=CC=C2                                                                                                                         :      4.8665:      7.9470:      9.2265:     -1.2795:      0.0000:    YES   
*:           9568:CCOC1=C(NCC(N)=O)C=CC=C1                                                                                                                      :      6.2667:     12.0020:     10.7745:      1.2275:      0.0000:    YES   
*:           9578:COC(=O)C1=C(C)NC(=C1C)C(C)=NO                                                                                                                 :      6.3105:     11.2030:     10.8230:      0.3800:      0.0001:    YES   
*:           9580:CCOC(=O)[CH](N)[CH](O)C1=CC=NC=C1                                                                                                             :      7.4512:     14.6110:     12.0840:      2.5270:      0.0000:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9594:NC(=O)[CH](COS(O)(=O)=O)NCC1=CC=CC=C1                                                                                                         :     11.3306:     18.2240:     16.3729:      1.8511:      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   
*:           9601:CCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                              :      9.5271:     11.4870:     14.3790:     -2.8920:      0.0001:    YES   
*:           9603:CCSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                             :     10.8769:     11.8600:     15.8713:     -4.0113:      0.0001:    YES   
*:           9617:CCCCCSC1=C2C=NNC2=NC=N1                                                                                                                       :      6.3714:      9.1620:     10.8903:     -1.7283:      0.0001:    YES   
*:           9645:CCCCOC1=CC=CC=C1                                                                                                                              :      0.3321:      3.1270:      4.2137:     -1.0867:      0.0000:    YES   
*:           9665:CC(C)C1=C(O)C=C(C)C=C1                                                                                                                        :      2.1067:      5.9210:      6.1756:     -0.2546:      0.0000:    YES   
*:           9671:CCOC1=CC(=CC=C1)OCC                                                                                                                           :      2.4364:      4.4790:      6.5401:     -2.0611:      0.0000:    YES   
*:           9683:CCOC[CH](O)C1=CC=CC=C1                                                                                                                        :      2.6758:      8.3480:      6.8047:      1.5433:      0.0000:    YES   
*:           9724:CC(=O)C(C(C(C)=O)C(C)=O)C(C)=O                                                                                                                :      2.7803:     13.6990:      6.9202:      6.7788:      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   
*:           9750:CCC1=C(C=CC=C1)N(C)C                                                                                                                          :      2.3171:      3.9030:      6.4081:     -2.5051:      0.0000:    YES   
*:           9772:C[N+](C)(C)C(=O)C1=CC=CC=C1                                                                                                                   :      7.5807:     16.1140:     12.2272:      3.8868:      0.0000:    YES   
*:           9778:CN(C)C1=C(CCO)C=CC=C1                                                                                                                         :      3.7376:      8.3380:      7.9786:      0.3594:      0.0000:    YES   
*:           9793:CC[C](O)(CN)C1=CC=CC=C1                                                                                                                       :      4.6266:     10.2810:      8.9613:      1.3197:      0.0000:    YES   
*:           9803:CC(=C)CN=C[CH]1CCC=CO1                                                                                                                        :      1.2946:      3.0240:      5.2777:     -2.2537:      0.0000:    YES   
*:           9811:OCCN(CCO)C1=CC=CC=C1                                                                                                                          :      4.5591:      9.6950:      8.8868:      0.8082:      0.0000:    YES   
*:           9850:CCCCCOC(=O)NC1=NC=CC=N1                                                                                                                       :      5.5741:      6.8860:     10.0088:     -3.1228:      0.0000:    YES   
*:           9855:CCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                     :      7.8162:     11.1210:     12.4876:     -1.3666:      0.0001:    YES   
*:           9862:CC(C)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                   :      7.7577:     11.1210:     12.4229:     -1.3019:      0.0001:    YES   
*:           9899:NCCNCCC1=CC=CC=C1                                                                                                                             :      4.5354:      9.6140:      8.8605:      0.7535:      0.0000:    YES   
*:           9928:CCC[CH](C)C1(C)C(=O)NC(=O)NC1=O                                                                                                               :      7.2144:     12.1970:     11.8222:      0.3748:      0.0000:    YES   
*:           9955:CN(C)CCCNC1=C2N=CNC2=NC=N1                                                                                                                    :     10.9757:     15.8700:     15.9805:     -0.1105:      0.0001:    YES   
*:           9958:CC=CC=NNC(=N)C(=N)NN=CC=CC                                                                                                                    :      7.4828:     10.5500:     12.1190:     -1.5690:      0.0001:    YES   
*:           9968:CC(=C)[CH]1CC[C]2(C)O[CH]2C1                                                                                                                  :      1.1548:      3.3470:      5.1231:     -1.7761:      0.0000:    YES   
*:           9974:OC1CC2CC1C3CCCC23                                                                                                                             :      1.4896:      5.5290:      5.4933:      0.0357:      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   
*:           9996:COC(=O)C=CC1CCCCC1                                                                                                                            :      0.7719:      3.5800:      4.6999:     -1.1199:      0.0000:    YES   
*:           9999:COC1CC2CC1C3COCC23                                                                                                                            :      1.9072:      6.1020:      5.9550:      0.1470:      0.0000:    YES   
*:          10028:CC(=O)OC[CH]1COC2(CCCC2)O1                                                                                                                    :      4.3343:      7.0150:      8.6382:     -1.6232:      0.0000:    YES   
*:          10049:CCOCCC(C(O)=O)=C(CC)C(O)=O                                                                                                                    :      6.2902:     13.0410:     10.8005:      2.2405:      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   
*:          10095:CN(C)CCNC1=NC=CC(=C1)C                                                                                                                        :      6.8636:     11.4010:     11.4345:     -0.0335:      0.0000:    YES   
*:          10099:CCCC1=C(CCC)C(=NC(=N1)N)O                                                                                                                     :      5.6017:      8.8420:     10.0394:     -1.1974:      0.0000:    YES   
*:          10102:CCOC1=C(OCC)C(=NC(=N1)N)OCC                                                                                                                   :      7.5847:      6.8330:     12.2316:     -5.3986:      0.0000:    YES   
*:          10107:CCCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                              :     11.0452:     13.3070:     16.0574:     -2.7504:      0.0001:    YES   
*:          10129:CC(C)C[CH](NC(=O)OCC=C)C(N)=O                                                                                                                 :      6.6885:      8.7700:     11.2408:     -2.4708:      0.0000:    YES   
*:          10133:CCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                :      9.3390:     11.1340:     14.1711:     -3.0371:      0.0000:    YES   
*:          10139:OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O                                                                                                              :     14.9954:     23.4190:     20.4244:      2.9946:      0.0000:    YES   
*:          10145:CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN                                                                                                               :     14.9093:     18.6520:     20.3293:     -1.6773:      0.0001:    YES   
*:          10219:CC(C)C1CCC(CC1)C(O)=O                                                                                                                         :      2.0338:      5.6330:      6.0949:     -0.4619:      0.0000:    YES   
*:          10240:CCOC(=O)[CH](CO)C1CCCC1                                                                                                                       :      2.0340:      7.6880:      6.0952:      1.5928:      0.0000:    YES   
*:          10278:CCC[CH](C(=O)OC)C(=O)C(OC)OC                                                                                                                  :      5.6129:      8.8730:     10.0517:     -1.1787:      0.0000:    YES   
*:          10283:CCOC(=O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)OCC                                                                                                  :     13.3933:      7.2520:     18.6532:    -11.4012:      0.0001:    YES   
*:          10285:C1CS[CH](C1)CC[CH]2CCCS2                                                                                                                      :      0.1235:      4.9280:      3.9831:      0.9449:      0.0001:    YES   
*:          10286:CCC[CH](NC(C)(C)C)C#C                                                                                                                         :      1.4630:      4.7010:      5.4639:     -0.7629:      0.0001:    YES   
*:          10320:CCCCOC(=O)C1(N)CCCC1                                                                                                                          :      2.7213:      5.9390:      6.8550:     -0.9160:      0.0000:    YES   
*:          10340:COC(=O)C[CH](CN(C)CCO)C(=O)OC                                                                                                                 :      7.1853:     13.7520:     11.7901:      1.9619:      0.0000:    YES   
*:          10364:CN(C)C(=O)CCCCC(=O)N(C)C                                                                                                                      :      5.7844:      9.8360:     10.2413:     -0.4053:      0.0000:    YES   
*:          10367:CCN(CC)CCN(C(C)=O)C(C)=O                                                                                                                      :      5.3476:      9.8360:      9.7585:      0.0775:      0.0000:    YES   
*:          10416:CC=CC[CH](CCO)C(C)C                                                                                                                           :      0.2340:      4.3180:      4.1052:      0.2128:      0.0000:    YES   
*:          10454:CCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                    :      1.8032:      3.7900:      5.8400:     -2.0500:      0.0000:    YES   
*:          10464:CCCCC(C)(C)SCCC(O)=O                                                                                                                          :      2.2266:      7.3720:      6.3081:      1.0639:      0.0000:    YES   
*:          10475:CCCCC(=O)OCC[CH](C)OC                                                                                                                         :      2.8422:      4.9510:      6.9887:     -2.0377:      0.0000:    YES   
*:          10482:CCCCOCCOCCOC(C)=O                                                                                                                             :      0.8769:      7.0040:      4.8160:      2.1880:      0.0000:    YES   
*:          10498:CCCCN(CCCC)C(C)=O                                                                                                                             :      1.5949:      6.5300:      5.6097:      0.9203:      0.0000:    YES   
*:          10516:CC(CO)(CO)CN1CCCCC1                                                                                                                           :      3.8069:      9.8070:      8.0552:      1.7518:      0.0000:    YES   
*:          10528:CCCCCCOC(=O)NCCSC(N)=N                                                                                                                        :      6.7286:     13.8040:     11.2852:      2.5188:      0.0000:    YES   
*:          10549:CN(C)CSC(=S)NCCNC(=S)SCN(C)C                                                                                                                  :      8.4651:      8.5620:     13.2050:     -4.6430:      0.0001:    YES   
*:          10554:CCCCCOCCCCC                                                                                                                                   :     -0.7652:      2.0800:      3.0006:     -0.9206:      0.0000:    YES   
*:          10613:ON1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(O)C3=O                                                                                                       :     13.2702:     22.3090:     18.5171:      3.7919:      0.0001:    YES   
*:          10617:N#CC(=CC1=CC=CC=C1)C#N                                                                                                                        :      4.2797:      7.8630:      8.5778:     -0.7148:      0.0001:    YES   
*:          10646:OC1=CC=CC2=C1C(=O)C=CC2=O                                                                                                                     :      3.7577:      9.5880:      8.0008:      1.5872:      0.0000:    YES   
*:          10662:OS(=O)(=O)C1=CC2=CC(=CC(=C2C(=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O                                                                           :     16.8849:     24.6740:     22.5133:      2.1607:      0.0001:    YES   
*:          10687:OC1=NC2=C(C=C1)C=C3OCOC3=C2                                                                                                                   :      5.2536:     13.0800:      9.6546:      3.4254:      0.0001:    YES   
*:          10758:COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O                                                                                                          :      5.2440:     13.7770:      9.6439:      4.1331:      0.0001:    YES   
*:          10777:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CO2)N=C1                                                                                                        :      7.3504:     11.6740:     11.9726:     -0.2986:      0.0001:    YES   
*:          10784:NC1=C2N=CNC2=NC(=N1)C3=CC=CN=C3                                                                                                               :     10.8221:     17.1520:     15.8107:      1.3413:      0.0001:    YES   
*:          10785:N=C1NC(=O)C2=NN(N=C2N1)C3=CC=CC=C3                                                                                                            :     10.3502:     19.4190:     15.2889:      4.1301:      0.0001:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                      :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10805:OC(=O)C(C1=CC=CS1)C2=CC=CS2                                                                                                                   :      4.0676:      8.9790:      8.3434:      0.6356:      0.0001:    YES   
*:          10810:CC1=CC(=O)OC2=C1C=CC(=C2)O                                                                                                                    :      5.8335:      8.9470:     10.2956:     -1.3486:      0.0000:    YES   
*:          10818:OS(=O)(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                 :      4.8089:      9.6090:      9.1629:      0.4461:      0.0001:    YES   
*:          10821:OC(=O)C=CC1=CC2=C(OCO2)C=C1                                                                                                                   :      5.1931:     10.8240:      9.5876:      1.2364:      0.0000:    YES   
*:          10824:OC(=O)C=CC1=C(C=CC=C1)C(O)=O                                                                                                                  :      5.5015:     12.5850:      9.9286:      2.6564:      0.0000:    YES   
*:          10837:OC1=C2C=CC=CC2=CC(=C1)S(O)(=O)=O                                                                                                              :      7.0008:     13.5920:     11.5861:      2.0059:      0.0001:    YES   
*:          10872:COC1=CC2=C(C=C1)N=CC=C2                                                                                                                       :      2.5668:      7.3900:      6.6842:      0.7058:      0.0000:    YES   
*:          10904:NC1=C2C(=CC=CC2=C(O)C=C1)O                                                                                                                    :      7.8952:     14.6970:     12.5749:      2.1221:      0.0000:    YES   
*:          10993:NC1=C(C=CC2=C(C=CC(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                               :     15.5065:     23.3750:     20.9894:      2.3856:      0.0001:    YES   
*:          10999:CN1C=CC(=S)C2=C1C=CC=C2                                                                                                                       :      1.4583:      4.2580:      5.4587:     -1.2007:      0.0001:    YES   
*:          11019:CC1=NN(C(=O)C1)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                      :      6.1203:      9.4490:     10.6127:     -1.1637:      0.0001:    YES   
*:          11037:N#CCCN1C=CC2=C1C=CC=C2                                                                                                                        :      4.2653:      7.9830:      8.5619:     -0.5789:      0.0001:    YES   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                  :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11050:CC(=O)NC1=NC(=CS1)C2=CC=CC=C2                                                                                                                 :      6.9605:     12.4720:     11.5415:      0.9305:      0.0001:    YES   
*:          11058:COC1=CC2=C(C=CN=C2C=C1)C(N)=O                                                                                                                 :      5.9761:     13.7770:     10.4532:      3.3238:      0.0000:    YES   
*:          11087:CC1=CC(=C(C=C1)N=NC(C#N)C#N)C                                                                                                                 :      7.3466:     10.9100:     11.9684:     -1.0584:      0.0001:    YES   
*:          11098:NC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                              :     11.6324:     16.8630:     16.7065:      0.1565:      0.0001:    YES   
*:          11103:CN(C1=CC=CC=N1)C2=C3C=NNC3=NC=N2                                                                                                              :      9.7743:     14.9910:     14.6523:      0.3387:      0.0001:    YES   
*:          11114:CC1=C2C=CC=CC2=CC=C1O                                                                                                                         :      2.4342:      7.2190:      6.5376:      0.6814:      0.0000:    YES   
*:          11135:OC1=CC=C(C=C1)C=C2CCOC2=O                                                                                                                     :      3.0684:      9.5260:      7.2387:      2.2873:      0.0000:    YES   
*:          11137:OC1=C(C=CC=C1)C=C2CCOC2=O                                                                                                                     :      3.0684:      9.5260:      7.2387:      2.2873:      0.0000:    YES   
*:          11138:O=C1C[CH](CO1)C(=O)C2=CC=CC=C2                                                                                                                :      2.4963:      7.8630:      6.6063:      1.2567:      0.0000:    YES   
*:          11140:CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)O                                                                                                               :      5.9994:      8.9030:     10.4790:     -1.5760:      0.0000:    YES   
*:          11147:COC1=CC=C(C=C1)C(=O)C=CC(O)=O                                                                                                                 :      5.1828:     11.8450:      9.5762:      2.2688:      0.0000:    YES   
*:          11150:OC(=O)[CH]1C[CH]1C2=CC3=C(OCO3)C=C2                                                                                                           :      5.0969:     10.3990:      9.4813:      0.9177:      0.0001:    YES   
*:          11153:CC(=O)OC1=CC(=C(OC(C)=O)C=C1)C(O)=O                                                                                                           :      8.7362:     10.8040:     13.5047:     -2.7007:      0.0000:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                      :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11177:O=C(C[N+]1=CC=CC=C1)C2=CC=CS2                                                                                                                 :      8.2600:     13.9630:     12.9782:      0.9848:      0.0001:    YES   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                     :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11193:O=C1CCC(=O)N1CC2=CC=CC=C2                                                                                                                     :      3.4572:      8.3480:      7.6686:      0.6794:      0.0000:    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   
*:          11226:CC(C=CC1=CC=CO1)=NNC(=O)CC#N                                                                                                                  :      7.2045:     12.0150:     11.8113:      0.2037:      0.0001:    YES   
*:          11249:CN1C=NC2=NC=NC(=C12)NCC3=CC=CO3                                                                                                               :     10.7733:     12.5770:     15.7567:     -3.1797:      0.0001:    YES   
*:          11252:NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O                                                                                                      :     14.1378:     21.8210:     19.4763:      2.3447:      0.0001:    YES   
*:          11265:CCCC1=NC2=C(C=CC=C2)N=C1O                                                                                                                     :      4.2283:     10.2390:      8.5211:      1.7179:      0.0000:    YES   
*:          11302:COC1=CC(=CC(=C1OC)[N+]([O-])=O)C(=O)C(C)=NO                                                                                                   :      6.5214:     12.6660:     11.0561:      1.6099:      0.0001:    YES   
*:          11305:CC1(COC(OC1)C2=CC=CC(=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                            :      5.6049:     11.1450:     10.0429:      1.1021:      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   
*:          11344:C=CCOC(=O)CC1=CC=CC=C1                                                                                                                        :      1.7291:      4.7300:      5.7581:     -1.0281:      0.0000:    YES   
*:          11357:OC1=CC2=C(CCCCC2=O)C=C1                                                                                                                       :      2.4075:      9.0580:      6.5080:      2.5500:      0.0000:    YES   
*:          11364:CC[CH]1CC2=C(C=C(O)C=C2)C1=O                                                                                                                  :      3.5304:      9.0580:      7.7495:      1.3085:      0.0000:    YES   
*:          11373:CC1=C(O)C(=CC(=C1)C(=O)C=C)C                                                                                                                  :      4.1883:      9.1830:      8.4768:      0.7062:      0.0000:    YES   
*:          11407:COC1=CC=C(C=C1)C=C(C)C(O)=O                                                                                                                   :      3.8606:      8.9210:      8.1145:      0.8065:      0.0000:    YES   
*:          11422:COC1=C(OC(C)=O)C=CC(=C1)CC(O)=O                                                                                                               :      6.4975:     10.5020:     11.0297:     -0.5277:      0.0000:    YES   
*:          11424:CC(=O)OCCOC1=CC2=C(OCO2)C=C1                                                                                                                  :      6.1604:      8.9320:     10.6570:     -1.7250:      0.0000:    YES   
*:          11425:COC1=CC=C(C=C1)[CH](CC(O)=O)C(O)=O                                                                                                            :      7.4199:     13.5880:     12.0494:      1.5386:      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   
*:          11442:O=C1CCCN1CC2=CC=CC=C2                                                                                                                         :      2.5590:      8.5930:      6.6756:      1.9174:      0.0000:    YES   
*:          11453:CN(C)C1=CC=C(C=CC(O)=O)C=C1                                                                                                                   :      6.1096:      9.6860:     10.6009:     -0.9149:      0.0000:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                 :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11475:C[CH](NC(=S)SCC1=CC=CC=C1)C(O)=O                                                                                                              :      4.8900:      9.0730:      9.2525:     -0.1795:      0.0001:    YES   
*:          11479:COC1=C(NC(=O)CC(C)=O)C=CC=C1                                                                                                                  :      5.2025:     12.6090:      9.5981:      3.0109:      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   
*:          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   
*:          11560:CC(C)[C]1(NC(=O)NC1=O)C2=CC=CC=N2                                                                                                             :      8.0919:     12.4110:     12.7924:     -0.3814:      0.0001:    YES   
*:          11593:CN(C)CC1=CNC2=C1C=CC=C2                                                                                                                       :      6.0909:      9.3140:     10.5802:     -1.2662:      0.0000:    YES   
*:          11611:S=C(CC1=CN=CC=C1)N2CCOCC2                                                                                                                     :      2.8757:     10.6480:      7.0257:      3.6223:      0.0001:    YES   
*:          11625:CC(C)C1=CC=C(C=C1)C=NNC(O)=O                                                                                                                  :      6.1903:     10.2850:     10.6901:     -0.4051:      0.0000:    YES   
*:          11669:OC1=C2N=CN(C3CCCCC3)C2=NC=N1                                                                                                                  :      7.0930:     12.0960:     11.6881:      0.4079:      0.0001:    YES   
*:          11675:O[CH]1CCCC[CH]1N2C=NC3=C(S)N=CN=C23                                                                                                           :      6.2733:     11.9750:     10.7819:      1.1931:      0.0001:    YES   
*:          11678:O[CH]1CCCC[CH]1N2C=NC3=C(O)N=CN=C23                                                                                                           :      8.8088:     16.5330:     13.5850:      2.9480:      0.0001:    YES   
*:          11683:CCN1C[CH](O)C2=CC(=NNC(N)=O)C(=O)C=C12                                                                                                        :     12.0963:     18.8010:     17.2193:      1.5817:      0.0001:    YES   
*:          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   
*:          11694:COC1=NC=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1                                                                                              :     13.5298:     18.7700:     18.8041:     -0.0341:      0.0002:    YES   
*:          11702:CC1=CC(=C(C)C=C1)OCC=C                                                                                                                        :      1.9209:      3.2920:      5.9701:     -2.6781:      0.0000:    YES   
*:          11704:CCC(=CCO)C1=CC=CC=C1                                                                                                                          :      1.4690:      6.4830:      5.4705:      1.0125:      0.0000:    YES   
*:          11734:COC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                     :      1.8432:      4.1710:      5.8843:     -1.7133:      0.0000:    YES   
*:          11740:C1CO[CH](C1)COC2=CC=CC=C2                                                                                                                     :      2.2086:      6.3150:      6.2882:      0.0268:      0.0000:    YES   
*:          11743:C1COC(CC2=CC=CC=C2)OC1                                                                                                                        :      2.2391:      5.4990:      6.3219:     -0.8229:      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   
*:          11767:CC(C)O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                 :      5.6851:      8.1900:     10.1315:     -1.9415:      0.0000:    YES   
*:          11779:CCC(=O)OCCOC1=CC=CC=C1                                                                                                                        :      3.0152:      5.8730:      7.1799:     -1.3069:      0.0000:    YES   
*:          11780:CCOC(=O)C1=CC=CC(=C1)OCC                                                                                                                      :      3.5541:      5.4410:      7.7757:     -2.3347:      0.0000:    YES   
*:          11790:COC1=C(OC)C=C(CC(C)=O)C=C1                                                                                                                    :      2.8982:      7.8540:      7.0506:      0.8034:      0.0000:    YES   
*:          11882:C[C](O)(CCC1=CC=CC=N1)C=C                                                                                                                     :      2.9726:      9.0580:      7.1328:      1.9252:      0.0000:    YES   
*:          11884:C[CH](CCC1=CC=CC=N1)C(C)=O                                                                                                                    :      0.6208:      7.9140:      4.5328:      3.3812:      0.0000:    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   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                 :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11958:COC1=C(OC)C=C(CCNC=O)C=C1                                                                                                                     :      5.7825:     10.9000:     10.2393:      0.6607:      0.0000:    YES   
*:          11998:CCCN1N=NN(CC2=CC=CC=C2)C1=N                                                                                                                   :      6.2474:     10.5560:     10.7532:     -0.1972:      0.0001:    YES   
*:          12010:OCCNC1=C2N=CN([CH]3CCCO3)C2=NC=N1                                                                                                             :     10.4091:     18.7380:     15.3541:      3.3839:      0.0001:    YES   
*:          12012:CCSCC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                           :     12.3348:     18.2430:     17.4830:      0.7600:      0.0001:    YES   
*:          12044:CC(C)CCON=CC1=CC=NC=C1                                                                                                                        :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12045:CC(C)CCON=CC1=NC=CC=C1                                                                                                                        :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    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   
*:          12085:NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2COCCO2                                                                                                          :      8.9519:     13.4570:     13.7431:     -0.2861:      0.0001:    YES   
*:          12087:CCOC(=O)N1C(=O)NC(=O)C(CC)(CC)C1=O                                                                                                            :      8.1970:     14.2600:     12.9085:      1.3515:      0.0000:    YES   
*:          12091:CCCCNC(=S)NC1=CC=CC=C1                                                                                                                        :      3.9630:      6.3490:      8.2277:     -1.8787:      0.0000:    YES   
*:          12111:CCSC1=C2N=CN(CC)C2=C(SCC)N=N1                                                                                                                 :      6.1484:      7.9030:     10.6437:     -2.7407:      0.0001:    YES   
*:          12124:CCC(C)(C)C1=CC=C(O)C=C1                                                                                                                       :      2.1334:      5.7170:      6.2051:     -0.4881:      0.0000:    YES   
*:          12133:COC1=CC(=C(C=C1)C(C)C)C                                                                                                                       :      0.6081:      3.1650:      4.5188:     -1.3538:      0.0000:    YES   
*:          12181:CCOC=C(C(=O)OCC)C(=O)C(=O)OCC                                                                                                                 :      6.2315:      9.9210:     10.7356:     -0.8146:      0.0000:    YES   
*:          12205:CC(C)(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                  :      7.4347:     12.6250:     12.0658:      0.5592:      0.0000:    YES   
*:          12231:CCN(CC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                :      4.7313:      5.4020:      9.0771:     -3.6751:      0.0000:    YES   
*:          12245:CCOC(=O)[CH]1CN(CC(C)C)C(=O)C1=O                                                                                                              :      5.1112:     12.1550:      9.4971:      2.6579:      0.0000:    YES   
*:          12256:CC1=C(CN2CCCCC2)C(=NC(=N1)S)O                                                                                                                 :      6.1591:     12.1460:     10.6556:      1.4904:      0.0001:    YES   
*:          12269:CCCNC1=NC=C2N=CN(CCC)C2=N1                                                                                                                    :      7.9167:      7.4410:     12.5986:     -5.1576:      0.0001:    YES   
*:          12332:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CS4                                                                                                             :     15.0094:     10.2870:     20.4399:    -10.1529:      0.0002:    YES   
*:          12351:CC(C)=CCCC(C)=CCOC=O                                                                                                                          :      0.1374:      2.4800:      3.9984:     -1.5184:      0.0000:    YES   
*:          12356:CC1=C[C](C)(CCC1)CCC(O)=O                                                                                                                     :      2.3464:      5.4930:      6.4405:     -0.9475:      0.0000:    YES   
*:          12368:CCOC(=O)[CH]1CCCCCCC1=O                                                                                                                       :      1.4170:      6.5450:      5.4130:      1.1320:      0.0000:    YES   
*:          12411:NC1=CC=CC(=N1)N[CH]([CH](O)[CH](O)[CH](O)[CH](O)CO)S(O)(=O)=O                                                                                 :     20.3246:     25.3800:     26.3160:     -0.9360:      0.0001:    YES   
*:          12434:CCOC(=O)N1CCN([CH](C)C1)C(=O)OCC                                                                                                              :      7.7674:      8.9710:     12.4336:     -3.4626:      0.0000:    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   
*:          12440:C1CCC(CC1)CCCCC2=NN=NN2                                                                                                                       :      3.0927:      5.4190:      7.2656:     -1.8466:      0.0000:    YES   
*:          12458:OC(=O)CCCCC1CCCCC1                                                                                                                            :      0.5193:      5.5100:      4.4206:      1.0894:      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   
*:          12517:CCCCOC(=O)CC(=O)OCCCC                                                                                                                         :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12518:CCCCCC[CH](C)C(C(O)=O)C(O)=O                                                                                                                  :      5.0492:     10.4060:      9.4286:      0.9774:      0.0000:    YES   
*:          12544:OCCN1CCCC12CCCCC2                                                                                                                             :      2.1030:      8.6020:      6.1714:      2.4306:      0.0000:    YES   
*:          12550:N[CH](CCCC1CCCCC1)C(O)=O                                                                                                                      :      3.3231:      8.1970:      7.5203:      0.6767:      0.0000:    YES   
*:          12553:CCCCCOC(=O)N1CCCCC1                                                                                                                           :      1.9630:      6.2140:      6.0166:      0.1974:      0.0000:    YES   
*:          12571:CCCCCCCCCCSC#N                                                                                                                                :      1.4024:      3.2510:      5.3969:     -2.1459:      0.0001:    YES   
*:          12593:CCN(CC)CCCN(CC(O)=O)CC(O)=O                                                                                                                   :     10.2822:     14.9070:     15.2139:     -0.3069:      0.0000:    YES   
*:          12598:CCCCCCCCCC(C)=O                                                                                                                               :     -1.0401:      3.3210:      2.6966:      0.6244:      0.0000:    YES   
*:          12657:CC(C)CCC[CH](C)COC(C)=O                                                                                                                       :     -0.7049:      2.7720:      3.0672:     -0.2952:      0.0000:    YES   
*:          12659:CCCCC[C]1(C)O[CH](C)[CH](C)O1                                                                                                                 :      2.3222:      3.6680:      6.4137:     -2.7457:      0.0000:    YES   
*:          12714:CCN(CC)CCOC(=O)N(CC)CC                                                                                                                        :      4.9649:      9.4090:      9.3354:      0.0736:      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   
*:          12763:N#CC1=CC2=C(C=CC=C2)C=C1                                                                                                                      :      2.7672:      5.2940:      6.9057:     -1.6117:      0.0001:    YES   
*:          12796:CC1=CC=C2C=CC=C(C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                :      4.1687:      8.0440:      8.4551:     -0.4111:      0.0001:    YES   
*:          12803:OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                               :      7.4387:     16.1320:     12.0702:      4.0618:      0.0001:    YES   
*:          12847:O=C1CC(=CC2=CC=CC=C2)C(=O)O1                                                                                                                  :      3.8682:      6.3590:      8.1229:     -1.7639:      0.0000:    YES   
*:          12873:O=C1C=CC(=O)N1CC2=CC=CC=C2                                                                                                                    :      3.7365:      8.9510:      7.9773:      0.9737:      0.0000:    YES   
*:          12878:NC(=O)C1=CC2=C(C=CC=C2)C=C1O                                                                                                                  :      5.3764:     10.5480:      9.7903:      0.7577:      0.0000:    YES   
*:          12887:O=C1N(C[CH]2CO2)C(=O)C3=C1C=CC=C3                                                                                                             :      5.3833:     10.3130:      9.7979:      0.5151:      0.0001:    YES   
*:          12894:OC(=O)NC1=CC2=C(C=CC=C2)C=C1O                                                                                                                 :      6.8062:     15.1590:     11.3710:      3.7880:      0.0000:    YES   
*:          12915:OC1=CC=NC(=N1)SCC2=CC=C(C=C2)[N+]([O-])=O                                                                                                     :      5.4328:     12.9590:      9.8527:      3.1063:      0.0001:    YES   
*:          12920:CC1=CC(=C(C#N)C2=C(C#N)C(=N)NN12)C                                                                                                            :     10.2244:     13.2490:     15.1499:     -1.9009:      0.0002:    YES   
*:          12925:CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                              :     10.4623:     16.9390:     15.4129:      1.5261:      0.0001:    YES   
*:          13006:C(SC1=NN=C(SCC2=CC=CS2)S1)C3=CC=CS3                                                                                                           :      6.3987:     11.5930:     10.9205:      0.6725:      0.0002:    YES   
*:          13015:CC1=CC=C(OC2=C3N=CNC3=NC=N2)C=C1                                                                                                              :      8.6237:     10.3600:     13.3802:     -3.0202:      0.0001:    YES   
*:          13018:O=C(NN=CC1=CC=NC=C1)C2=CC=NC=C2                                                                                                               :      6.7768:     15.0870:     11.3385:      3.7485:      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   
*:          13057:[O-][N+](=O)C1=CC=C(NC(=O)NNC2=CC=C(C=N2)[N+]([O-])=O)C=C1                                                                                    :     12.9457:     20.0240:     18.1583:      1.8657:      0.0001:    YES   
*:          13084:COC1=CC2=C(C=CC=C2)C=CC1=O                                                                                                                    :      2.4550:      7.0840:      6.5606:      0.5234:      0.0000:    YES   
*:          13106:OS(=O)(=O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                           :      5.7094:      9.8790:     10.1584:     -0.2794:      0.0001:    YES   
*:          13115:CC(=O)OC1=CC2=C(OC(=O)C=C2C)C=C1                                                                                                              :      6.2840:      6.8830:     10.7936:     -3.9106:      0.0000:    YES   
*:          13189:COC1=CC=C(C=C1OC)C=C2SC(=S)NC2=O                                                                                                              :      4.5479:     11.1420:      8.8744:      2.2676:      0.0001:    YES   
*:          13193:CC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                             :      7.1154:     10.1490:     11.7128:     -1.5638:      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   
*:          13224:NC1=NC(=CC(=N1)SCC2=CC=CC=C2)C(O)=O                                                                                                           :      8.5045:     11.1710:     13.2485:     -2.0775:      0.0001:    YES   
*:          13235:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CS2                                                                                            :      6.5286:      9.5870:     11.0640:     -1.4770:      0.0002:    YES   
*:          13237:NC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                          :     15.2788:     20.9470:     20.7377:      0.2093:      0.0001:    YES   
*:          13255:COC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                             :     10.1961:     14.6400:     15.1186:     -0.4786:      0.0001:    YES   
*:          13257:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)O                                                                                                           :     10.9338:     13.3510:     15.9341:     -2.5831:      0.0001:    YES   
*:          13265:NC1=C2N=C(NC2=NC=N1)SCC3=CC=CC=C3                                                                                                             :      9.4210:     15.7830:     14.2617:      1.5213:      0.0001:    YES   
*:          13271:CC1=CC2=C(C=C1)C=C(C)C=C2                                                                                                                     :      0.8106:      3.1930:      4.7426:     -1.5496:      0.0000:    YES   
*:          13287:CCNC(=O)C1=CC2=C(C=CC=C2)N=C1                                                                                                                 :      5.7535:     12.0840:     10.2071:      1.8769:      0.0000:    YES   
*:          13302:O=C1NC(=O)[C](N1)(C2CC2)C3=CC=CC=C3                                                                                                           :      6.6640:      9.8830:     11.2138:     -1.3308:      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   
*:          13310:CC1=CN(CC2=CC=CC=C2)C(=O)NC1=O                                                                                                                :      7.9440:     10.6180:     12.6288:     -2.0108:      0.0000:    YES   
*:          13322:CC=CC=CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                        :      5.2601:     10.5950:      9.6617:      0.9333:      0.0001:    YES   
*:          13348:CC(=O)NC1=C2C=C(C=CC2=C(N)C=C1)S(O)(=O)=O                                                                                                     :     11.7931:     19.0020:     16.8842:      2.1178:      0.0001:    YES   
*:          13361:COC(=O)C1=C(NC(C)=O)C=C(C(=O)OC)C(=C1)[N+]([O-])=O                                                                                            :      9.3549:     14.9960:     14.1887:      0.8073:      0.0001:    YES   
*:          13378:NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1                                                                                                   :     10.0189:     19.3540:     14.9227:      4.4313:      0.0001:    YES   
*:          13389:COC1=CC=C(C=C1)N2C=NC3=C(N)N=C(N)N=C23                                                                                                        :     11.7249:     16.7240:     16.8088:     -0.0848:      0.0001:    YES   
*:          13408:CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                    :      3.4412:      6.0010:      7.6508:     -1.6498:      0.0000:    YES   
*:          13417:CC(=O)C(C(C)=O)C(=O)C1=CC=CC=C1                                                                                                               :      3.1825:     11.3530:      7.3649:      3.9881:      0.0000:    YES   
*:          13460:CC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                               :      3.9263:      7.2800:      8.1872:     -0.9072:      0.0000:    YES   
*:          13475:CCOC(=O)[C](C)(C#N)C1=CC=CC=C1                                                                                                                :      3.8001:      7.9870:      8.0477:     -0.0607:      0.0001:    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   
*:          13483:CCOC(=O)CC(=O)C=CC1=CC=NC=C1                                                                                                                  :      4.0277:     11.3150:      8.2993:      3.0157:      0.0000:    YES   
*:          13485:CC(=O)NC1=CC=C(C=C1)C(=O)CCC(O)=O                                                                                                             :      7.9783:     15.9550:     12.6668:      3.2882:      0.0000:    YES   
*:          13526:CC(C)[CH]1C=CC2=C1C=CC=C2                                                                                                                     :      0.1861:      2.4310:      4.0523:     -1.6213:      0.0000:    YES   
*:          13533:CC1=CC(=C2N=C(C)C(=NC2=C1)C)C                                                                                                                 :      2.9073:      6.3740:      7.0606:     -0.6866:      0.0000:    YES   
*:          13540:C1C[CH](OC=C1)C2NC3=CC=CC=C3N2                                                                                                                :      6.0160:      7.4910:     10.4974:     -3.0064:      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   
*:          13604:CNC1=CC(=NC(=N1)N)SCC2=CC=CC=C2                                                                                                               :      8.3142:      9.5850:     13.0381:     -3.4531:      0.0001:    YES   
*:          13607:CCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                          :     12.1476:     14.9710:     17.2760:     -2.3050:      0.0001:    YES   
*:          13630:OC(=O)CC1=CC2=C(CCCC2)C=C1                                                                                                                    :      2.2296:      7.3790:      6.3114:      1.0676:      0.0000:    YES   
*:          13658:CCOC(=O)C1=CC=C(OCC=C)C=C1                                                                                                                    :      3.0899:      5.4460:      7.2625:     -1.8165:      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   
*:          13676:CCOC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                    :      3.0899:      6.4880:      7.2625:     -0.7745:      0.0000:    YES   
*:          13692:CC1=CC=CC(=C1)C[CH](CC(O)=O)C(O)=O                                                                                                            :      6.5979:     12.1940:     11.1407:      1.0533:      0.0000:    YES   
*:          13698:CC[CH](C)OC(=O)C1=C(C=CC=C1)C(O)=O                                                                                                            :      5.5358:      8.7880:      9.9665:     -1.1785:      0.0000:    YES   
*:          13703:C[CH](CC(O)=O)CC1=CC2=C(OCO2)C=C1                                                                                                             :      6.2024:      9.9210:     10.7034:     -0.7824:      0.0000:    YES   
*:          13704:CCCC(=O)OC1=CC=C(C=C1)C(=O)OC                                                                                                                 :      5.5597:      6.1330:      9.9930:     -3.8600:      0.0000:    YES   
*:          13717:COC1=C(OC)C(=CC(=C1)CC(=O)C(O)=O)OC                                                                                                           :      8.7477:     13.4390:     13.5174:     -0.0784:      0.0000:    YES   
*:          13725:CCCC[CH](C#N)C1=CC=CC=C1                                                                                                                      :      1.7796:      5.1160:      5.8139:     -0.6979:      0.0001:    YES   
*:          13732:O=C(N1CCCCC1)C2=CC=CC=C2                                                                                                                      :      2.0942:      7.9590:      6.1617:      1.7973:      0.0000:    YES   
*:          13736:CN1C(=O)CCC2=C1C=C(C)C(=C2)C                                                                                                                  :      3.6168:      7.1260:      7.8449:     -0.7189:      0.0000:    YES   
*:          13751:COC1=C(C=CC=C1)N=C(C)CC(C)=O                                                                                                                  :      1.9896:      7.0680:      6.0460:      1.0220:      0.0000:    YES   
*:          13788:COC1=C2C=[N+](C)CCC2=CC3=C1OCO3                                                                                                               :     10.2940:     16.0250:     15.2268:      0.7982:      0.0001:    YES   
*:          13795:C[CH](CC1=CC=C(C=C1)C(O)=O)NC(C)=O                                                                                                            :      6.5179:     13.1530:     11.0523:      2.1007:      0.0000:    YES   
*:          13813:CC1=CC=C(C=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                       :      3.4946:      8.6990:      7.7099:      0.9891:      0.0001:    YES   
*:          13820:CCCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                          :      2.8316:      6.3720:      6.9769:     -0.6049:      0.0000:    YES   
*:          13830:OC(=O)CCN[CH](CC1=CC=C(O)C=C1)C(O)=O                                                                                                          :      9.8213:     18.5650:     14.7043:      3.8607:      0.0000:    YES   
*:          13832:CCOC(=O)C1=C(C)C(=C(N1)C=O)C(=O)OCC                                                                                                           :      7.1271:     11.7380:     11.7258:      0.0122:      0.0000:    YES   
*:          13856:C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O                                                                                                            :      9.0438:     12.6800:     13.8447:     -1.1647:      0.0000:    YES   
*:          13884:C1CCC(CC1)C2=CC=CC=C2                                                                                                                         :      0.0451:      1.9670:      3.8963:     -1.9293:      0.0000:    YES   
*:          13897:CN[CH](CO)CC1=CNC2=C1C=CC=C2                                                                                                                  :      7.3720:     13.8480:     11.9965:      1.8515:      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   
*:          13906:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=NO                                                                                                              :      5.2802:     12.5540:      9.6840:      2.8700:      0.0001:    YES   
*:          13929:CC1=CC=C2N=C(NC2=C1)[CH](O)[CH](O)[CH](O)CO                                                                                                   :     12.2495:     14.7280:     17.3887:     -2.6607:      0.0001:    YES   
*:          13944:OC(=O)C=CC(=O)NCCCCNC(=O)C=CC(O)=O                                                                                                            :     11.9274:     21.7330:     17.0326:      4.7004:      0.0000:    YES   
*:          13963:CN(C)C1=NC(=C2N=C3CCCCC3=NC2=N1)N                                                                                                             :      9.4207:     11.5360:     14.2614:     -2.7254:      0.0001:    YES   
*:          13993:CCCC(=O)C1=C(OC)C=CC(=C1)C                                                                                                                    :      2.7593:      5.9470:      6.8970:     -0.9500:      0.0000:    YES   
*:          13994:CC(C)(C)COC(=O)C1=CC=CC=C1                                                                                                                    :      1.3596:      3.9670:      5.3496:     -1.3826:      0.0000:    YES   
*:          14017:CC1=CC=CC(=C1)OC[CH]2CCCO2                                                                                                                    :      2.7348:      6.2720:      6.8699:     -0.5979:      0.0000:    YES   
*:          14035:CC1=CC(=C(CCC(O)=O)C(=C1)C)C                                                                                                                  :      3.7630:      7.1030:      8.0066:     -0.9036:      0.0000:    YES   
*:          14042:CC(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                 :      2.9987:      6.8630:      7.1616:     -0.2986:      0.0000:    YES   
*:          14065:CC[CH](C)OC(=O)[CH](O)C1=CC=CC=C1                                                                                                             :      4.5986:      5.2870:      8.9304:     -3.6434:      0.0000:    YES   
*:          14066:CC(C)CCOC(=O)C1=C(O)C=CC=C1                                                                                                                   :      3.7272:      4.8510:      7.9671:     -3.1161:      0.0000:    YES   
*:          14077:CCCOC(=O)[CH](O)CC1=CC=CC=C1                                                                                                                  :      3.8202:      5.2870:      8.0699:     -2.7829:      0.0000:    YES   
*:          14085:COC[CH]1CO[CH](CC2=CC=CC=C2)O1                                                                                                                :      3.5385:      7.4310:      7.7585:     -0.3275:      0.0000:    YES   
*:          14091:COC(=O)C(C)(C)C1=CC=C(OC)C=C1                                                                                                                 :      2.8665:      5.8300:      7.0155:     -1.1855:      0.0000:    YES   
*:          14119:COC1=CC=C(OCC(=O)OC(C)C)C=C1                                                                                                                  :      4.3175:      6.2520:      8.6197:     -2.3677:      0.0000:    YES   
*:          14133:C1CCC(CC1)NC2=CC=CC=C2                                                                                                                        :      2.5925:      5.1190:      6.7126:     -1.5936:      0.0000:    YES   
*:          14141:O[CH](CN1CCCC1)C2=CC=CC=C2                                                                                                                    :      3.6268:      9.9550:      7.8561:      2.0989:      0.0000:    YES   
*:          14152:C[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                 :      3.0058:      8.0670:      7.1695:      0.8975:      0.0000:    YES   
*:          14183:O=C1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3                                                                                                            :      3.7441:      7.1050:      7.9858:     -0.8808:      0.0001:    YES   
*:          14186:COC1=CC=C(C=C1)C(=O)CCN(C)C                                                                                                                   :      4.2446:      9.4180:      8.5391:      0.8789:      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   
*:          14204:CCN1CCO[C](O)(C1)C2=CC=CC=C2                                                                                                                  :      5.9881:     12.0080:     10.4666:      1.5414:      0.0001:    YES   
*:          14207:CC(C)(CCC(O)=O)C1=CC=C(N)C=C1                                                                                                                 :      5.4330:     10.3140:      9.8529:      0.4611:      0.0000:    YES   
*:          14291:CSC1=CC=C(C=C1)N2C(=N)NC(=N)NC2(C)C                                                                                                           :     10.7437:     13.6740:     15.7240:     -2.0500:      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   
*:          14352:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1                                                                                              :     15.6560:     16.6520:     21.1547:     -4.5027:      0.0001:    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   
*:          14375:CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](N)[CH]3O)C2=NC=N1                                                                                           :     14.9239:     22.8510:     20.3454:      2.5056:      0.0002:    YES   
*:          14468:CC(C)CNCCC1=CC=CC=C1                                                                                                                          :      2.3042:      5.3800:      6.3939:     -1.0139:      0.0000:    YES   
*:          14488:CCOC(=O)C1=C(C)NC=C1C(C)(C)C                                                                                                                  :      3.9744:      6.6560:      8.2403:     -1.5843:      0.0000:    YES   
*:          14491:CCNC[CH](O)CC1=C(OC)C=CC=C1                                                                                                                   :      6.2132:     11.1670:     10.7154:      0.4516:      0.0000:    YES   
*:          14493:CC(C)C1=CC(=C(C=C1)C(C)C)S(N)(=O)=O                                                                                                           :      3.8980:      5.7960:      8.1558:     -2.3598:      0.0000:    YES   
*:          14535:CC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                 :      7.6072:     16.5420:     12.2565:      4.2855:      0.0000:    YES   
*:          14558:CCC1([CH](C)CC(C)C)C(=O)NC(=O)NC1=O                                                                                                           :      7.0365:     11.9510:     11.6256:      0.3254:      0.0000:    YES   
*:          14573:C=CCNC(=S)N1CCN(CC1)C(=S)NCC=C                                                                                                                :      6.7947:     10.4170:     11.3583:     -0.9413:      0.0001:    YES   
*:          14598:CC(=O)OC[CH]1[CH](C=C(C)C)C1(C)C                                                                                                              :      1.6187:      2.9870:      5.6360:     -2.6490:      0.0000:    YES   
*:          14601:C[CH](CCC=C(C)C)CC=CC(O)=O                                                                                                                    :      1.6576:      5.3440:      5.6791:     -0.3351:      0.0000:    YES   
*:          14615:CCOC(=O)C([CH](C)C=CC)C(=O)OCC                                                                                                                :      3.2324:      5.5730:      7.4201:     -1.8471:      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   
*:          14643:CCCCCCCCC(=O)OCCC#N                                                                                                                           :      3.0413:      6.1540:      7.2088:     -1.0548:      0.0001:    YES   
*:          14689:C=CCNC(=N)SCCCCSC(=N)NCC=C                                                                                                                    :      8.1866:     14.8100:     12.8970:      1.9130:      0.0001:    YES   
*:          14698:CC[CH]1CC[CH](C(=O)C1)C(C)(C)C                                                                                                                :     -0.1585:      3.5530:      3.6713:     -0.1183:      0.0000:    YES   
*:          14742:C[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                     :      1.6650:      3.9000:      5.6872:     -1.7872:      0.0000:    YES   
*:          14744:CCC1(C)COC2(CCCCC2)OC1                                                                                                                        :      1.2416:      3.9000:      5.2192:     -1.3192:      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   
*:          14766:CCOC(=O)C(CC)(C(C)C)C(=O)OCC                                                                                                                  :      3.0329:      5.5190:      7.1995:     -1.6805:      0.0000:    YES   
*:          14792:CCCCC(C)(C)[CH](C#C)N(C)C                                                                                                                     :      0.9197:      4.2370:      4.8632:     -0.6262:      0.0001:    YES   
*:          14797:CCCC#CCN(CCC)CCC                                                                                                                              :      1.2533:      4.5350:      5.2321:     -0.6971:      0.0001:    YES   
*:          14804:OCCCN1CCCC12CCCCC2                                                                                                                            :      1.9569:      8.4790:      6.0100:      2.4690:      0.0000:    YES   
*:          14814:C[CH](O)C[N+]1(C)C[CH]2[CH]3CC[CH](O3)[CH]2C1                                                                                                 :      9.9394:     20.0540:     14.8348:      5.2192:      0.0001:    YES   
*:          14830:CCCCCCCCCCC=C                                                                                                                                 :     -1.3683:     -0.2920:      2.3338:     -2.6258:      0.0000:    YES   
*:          14836:C1CCN(CC1)CC[CH]2CCCCN2                                                                                                                       :      3.6854:      7.8100:      7.9209:     -0.1109:      0.0000:    YES   
*:          14850:CC(C)NC(=O)OCCOCCOC(=O)NC(C)C                                                                                                                 :      8.6038:     10.9830:     13.3583:     -2.3753:      0.0000:    YES   
*:          14858:CCCCCCCCC(=O)C(C)C                                                                                                                            :     -0.4423:      3.1970:      3.3575:     -0.1605:      0.0000:    YES   
*:          14862:CO[CH]1C[CH](C)CC[CH]1C(C)(C)C                                                                                                                :     -0.9188:      2.1900:      2.8307:     -0.6407:      0.0000:    YES   
*:          14888:CCCCCCCCCCCOC=O                                                                                                                               :     -0.6245:      2.3890:      3.1561:     -0.7671:      0.0000:    YES   
*:          14920:COC(OC)[CH](O)[CH](C)CCC=C(C)C                                                                                                                :      3.1629:      7.6090:      7.3432:      0.2658:      0.0000:    YES   
*:          14933:CCCCCCCC(=O)N(CC)CC                                                                                                                           :      1.7396:      6.2840:      5.7697:      0.5143:      0.0000:    YES   
*:          14944:CCCCCCCCC[C](C)(O)C(N)=O                                                                                                                      :      3.3331:      7.5270:      7.5314:     -0.0044:      0.0000:    YES   
*:          14945:CCCCCCCCCC[CH](N)C(O)=O                                                                                                                       :      3.3394:      7.7190:      7.5384:      0.1806:      0.0000:    YES   
*:          14955:CCCCCCCCCCCN1N=NNC1=N                                                                                                                         :      4.8760:      8.8210:      9.2371:     -0.4161:      0.0000:    YES   
*:          14956:CCCCCCCCCCCC                                                                                                                                  :     -1.6476:     -0.9710:      2.0250:     -2.9960:      0.0000:    YES   
*:          14976:CCCC(O)(CCC)CC(C)(C)C                                                                                                                         :      1.0043:      4.0160:      4.9568:     -0.9408:      0.0000:    YES   
*:          14990:CCC[C](C)(O)CC[C](C)(O)CCC                                                                                                                    :      3.0272:      5.6540:      7.1931:     -1.5391:      0.0000:    YES   
*:          14995:CCCCCCCCCCCCS(O)(=O)=O                                                                                                                        :      3.3152:      6.5470:      7.5115:     -0.9645:      0.0000:    YES   
*:          15000:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                         :     15.7241:     17.0280:     21.2300:     -4.2020:      0.0001:    YES   
*:          15008:CCCCCCCCCCCNC                                                                                                                                 :      1.2654:      3.5480:      5.2454:     -1.6974:      0.0000:    YES   
*:          15020:C[CH]1CN(CCCN)[CH](C)CN1CCCN                                                                                                                  :      7.4884:     15.2120:     12.1251:      3.0869:      0.0001:    YES   
*:          15030:CCCCCCCCCC[N+](C)(C)N                                                                                                                         :      6.4427:     14.1920:     10.9691:      3.2229:      0.0000:    YES   
*:          15040:[N-]=[N+]=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                         :      3.5842:      5.4930:      7.8090:     -2.3160:      0.0001:    YES   
*:          15054:NC1=C2C=CC=C3C(=O)OC(=O)C(=C23)C=C1                                                                                                           :      7.9639:      9.2690:     12.6509:     -3.3819:      0.0001:    YES   
*:          15061:[O-][N+](=O)C1=C2C=CC=NC2=C3N=CC=CC3=C1                                                                                                       :      5.9149:     12.4600:     10.3856:      2.0744:      0.0001:    YES   
*:          15077:C1=CN=C2C=CC3=C(C=CC=N3)C2=C1                                                                                                                 :      4.0673:     10.0560:      8.3430:      1.7130:      0.0001:    YES   
*:          15102:[O-][N+](=O)C1=CC=C(OC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                           :      6.1596:      8.7380:     10.6561:     -1.9181:      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   
*:          15143:O=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                   :      2.7620:      8.5950:      6.9000:      1.6950:      0.0000:    YES   
*:          15157:O=C1OCCC1=CC2=CC=C(C=C2)C#N                                                                                                                   :      3.9266:      7.5590:      8.1875:     -0.6285:      0.0001:    YES   
*:          15170:N1C2=CC=CC=C2SC3=C1C=CC=C3                                                                                                                    :      3.4348:      7.5560:      7.6438:     -0.0878:      0.0001:    YES   
*:          15178:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                 :      8.0890:     15.2020:     12.7891:      2.4129:      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   
*:          15209:OC1=C(C=CC=C1)C2=NC3=CC=CC=C3N2                                                                                                               :      5.4211:     11.5330:      9.8397:      1.6933:      0.0001:    YES   
*:          15211:O=C1NN(C2=CC=CC=C2)C3=C1C=CC=C3                                                                                                               :      5.6326:      9.9240:     10.0735:     -0.1495:      0.0001:    YES   
*:          15229:OC1=CC=C(C=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O                                                                                                    :      4.1930:     10.3940:      8.4820:      1.9120:      0.0001:    YES   
*:          15249:N(SC1=NC2=C(S1)C=CC=C2)C3=CC=CC=C3                                                                                                            :      6.0028:     10.0410:     10.4828:     -0.4418:      0.0001:    YES   
*:          15256:[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)N=O)C=C1                                                                                              :     11.0662:     14.3380:     16.0805:     -1.7425:      0.0001:    YES   
*:          15264:NC1=NC=NC2=C1C(=NN2C3=CC=CC=C3)CC#N                                                                                                           :     10.9855:     18.9390:     15.9913:      2.9477:      0.0001:    YES   
*:          15289:OC1=CC=C(C=C1)C(=O)C2=C(O)C=CC=C2                                                                                                             :      5.5109:     10.5770:      9.9390:      0.6380:      0.0000:    YES   
*:          15293:O=C(C=CC1=CC=CO1)C=CC2=CC=CO2                                                                                                                 :      3.0087:      7.5610:      7.1727:      0.3883:      0.0000:    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   
*:          15326:C1=CC=C(C=C1)C=CC2=CC=CC=N2                                                                                                                   :      1.5352:      6.7900:      5.5437:      1.2463:      0.0000:    YES   
*:          15347:OC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2                                                                                                               :      5.3418:     11.9710:      9.7521:      2.2189:      0.0000:    YES   
*:          15372:OC(=O)C(NC1=CC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                         :      8.6432:     15.3470:     13.4019:      1.9451:      0.0001:    YES   
*:          15376:CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC=C2)[N+]([O-])=O                                                                                             :      6.6057:      8.8860:     11.1493:     -2.2633:      0.0001:    YES   
*:          15381:S=C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                  :      2.4942:      6.6660:      6.6039:      0.0621:      0.0001:    YES   
*:          15398:NC(=S)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                        :      8.3753:     13.7990:     13.1057:      0.6933:      0.0001:    YES   
*:          15418:CC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                  :      3.2778:      4.7900:      7.4703:     -2.6803:      0.0000:    YES   
*:          15441:NC(=O)NC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                              :      7.7731:     12.0710:     12.4399:     -0.3689:      0.0000:    YES   
*:          15479:C(CSC1=C2N=CNC2=NC=N1)OC3=CC=CC=C3                                                                                                            :      9.8448:     11.8890:     14.7303:     -2.8413:      0.0001:    YES   
*:          15491:COC1=C(C=CC=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                  :      6.3786:     12.9000:     10.8983:      2.0017:      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   
*:          15531:OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CS2                                                                                                             :      3.0771:      8.5900:      7.2484:      1.3416:      0.0001:    YES   
*:          15583:CN1COC2=C(C1)C=CC3=C2C=CC=C3                                                                                                                  :      4.3862:      6.9470:      8.6956:     -1.7486:      0.0001:    YES   
*:          15590:O[CH](CN1C=CC=CC1=O)C2=CC=CC=C2                                                                                                               :      5.4346:     13.0100:      9.8546:      3.1554:      0.0000:    YES   
*:          15637:CC1=NC(=NC(=C1)NC(=O)C2=CC=CC=C2)C                                                                                                            :      7.6937:     12.0940:     12.3522:     -0.2582:      0.0001:    YES   
*:          15651:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=CN=C2                                                                                                     :     10.4386:     14.7880:     15.3867:     -0.5987:      0.0001:    YES   
*:          15659:CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                           :      8.8725:     13.9470:     13.6553:      0.2917:      0.0001:    YES   
*:          15679:NC1=NC2=C(N=CN2)C(=N1)SCCC3=CC=CC=C3                                                                                                          :      9.1599:     10.5190:     13.9730:     -3.4540:      0.0001:    YES   
*:          15686:CC1=CC2=C(C=C1)C=C(C)C(=C2)C                                                                                                                  :      1.0958:      3.1510:      5.0580:     -1.9070:      0.0000:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                   :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15704:NC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2                                                                                                            :     10.6660:     17.1500:     15.6381:      1.5119:      0.0000:    YES   
*:          15714:O=C(CC1=CC=C(C=C1)C(=O)N2CC2)N3CC3                                                                                                            :      6.6729:     11.5750:     11.2236:      0.3514:      0.0001:    YES   
*:          15764:COC1=CC2=C(C=C1)C=C(CCO)C=C2                                                                                                                  :      2.8202:      8.7770:      6.9643:      1.8127:      0.0000:    YES   
*:          15781:CC(=O)OCC1=CC2=C(OCO2)C=C1CC=C                                                                                                                :      5.9623:      7.6230:     10.4380:     -2.8150:      0.0000:    YES   
*:          15795:CC(=O)OC1=CC(=C(OC(C)=O)C=C1C)OC(C)=O                                                                                                         :      7.3639:      7.9830:     11.9875:     -4.0045:      0.0000:    YES   
*:          15815:C=CCN(CC=C)C(=O)C1=CC=CC=C1                                                                                                                   :      3.6149:      7.7350:      7.8429:     -0.1079:      0.0000:    YES   
*:          15825:CC1=C(CC(O)=O)C2=C(N1)C(=C(C)C=C2)C                                                                                                           :      6.1786:     11.0100:     10.6771:      0.3329:      0.0000:    YES   
*:          15831:O[CH]1CCC[CH]1OC(=S)NC(=O)C2=CC=CC=C2                                                                                                         :      3.9602:     13.4390:      8.2247:      5.2143:      0.0001:    YES   
*:          15876:CN1CC[CH](C1)C2=CNC3=C2C=CC=C3                                                                                                                :      6.2914:      9.4240:     10.8018:     -1.3778:      0.0001:    YES   
*:          15881:CC1=CC(C)(C)NC(=S)N1C2=C(O)C=CC=C2                                                                                                            :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15887:CCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                             :      7.3219:     11.0750:     11.9411:     -0.8661:      0.0001:    YES   
*:          15899:[O-][N+](=O)C1=CC=C(C=C1)C(=O)CCN2CCOCC2                                                                                                      :      5.9085:     12.7570:     10.3785:      2.3785:      0.0001:    YES   
*:          15910:C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3                                                                                                               :      3.0011:      9.1820:      7.1643:      2.0177:      0.0001:    YES   
*:          15911:CC1=CC(=C(C)C=C1)NC2=NC(=NC(=C2)C)N                                                                                                           :      7.9153:      9.0180:     12.5971:     -3.5791:      0.0001:    YES   
*:          15917:CCC1=C(NC2=C(C)C=CC=C2)N=C(N)N=C1O                                                                                                            :      8.4624:     12.9210:     13.2019:     -0.2809:      0.0001:    YES   
*:          15969:CCOC(=O)CCC1=CC=C(C=C1)C(C)=O                                                                                                                 :      2.0711:      7.3430:      6.1362:      1.2068:      0.0000:    YES   
*:          15984:CCOC1=CC(=C(C=C1)C(=O)CCC(O)=O)C                                                                                                              :      5.4424:     11.0760:      9.8632:      1.2128:      0.0000:    YES   
*:          15990:CCOC(=O)CCC1(C)OC2=CC=CC=C2O1                                                                                                                 :      4.4430:      7.3340:      8.7584:     -1.4244:      0.0000:    YES   
*:          16019:O=C(NC1CCCCC1)C2=CC=CC=C2                                                                                                                     :      2.8793:      8.0540:      7.0296:      1.0244:      0.0000:    YES   
*:          16034:CC(C)C(=O)N1CCCC2=C1C=CC=C2                                                                                                                   :      2.6739:      6.8420:      6.8025:      0.0395:      0.0000:    YES   
*:          16039:O=C(CCN1CCOCC1)C2=CC=CC=C2                                                                                                                    :      2.9041:     10.3550:      7.0570:      3.2980:      0.0000:    YES   
*:          16043:O[CH]1CCCC[CH]1NC(=O)C2=CC=CC=C2                                                                                                              :      3.7410:     12.4910:      7.9823:      4.5087:      0.0000:    YES   
*:          16059:CCOC(=O)CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                              :      5.4494:     10.6230:      9.8710:      0.7520:      0.0000:    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   
*:          16071:CC(C)C[CH](C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                  :      3.3184:      6.2480:      7.5151:     -1.2671:      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   
*:          16112:CCCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                             :      9.3122:     10.6970:     14.1415:     -3.4445:      0.0001:    YES   
*:          16128:[O-][N+](=O)C1=CC=C(CCN2CCCCC2)C=C1                                                                                                           :      3.9467:      7.7990:      8.2097:     -0.4107:      0.0001:    YES   
*:          16138:CC(C)N(C(C)C)C(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                   :      4.1017:      9.8830:      8.3811:      1.5019:      0.0001:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                    :      4.7853:      6.3640:      9.1368:     -2.7728:      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   
*:          16193:CC(C)(C)CC(=O)CC1=CC=CC=C1                                                                                                                    :      0.6232:      4.9070:      4.5355:      0.3715:      0.0000:    YES   
*:          16200:CCCC(=O)OC1=C(C=CC=C1)C(C)C                                                                                                                   :      2.5262:      3.6540:      6.6393:     -2.9853:      0.0000:    YES   
*:          16224:C[CH]1CCO[CH](CCC2=CC=CC=C2)O1                                                                                                                :      2.8022:      5.2530:      6.9444:     -1.6914:      0.0000:    YES   
*:          16225:C[CH]1O[CH](CCC2=CC=CC=C2)O[CH]1C                                                                                                             :      3.2255:      5.2530:      7.4124:     -2.1594:      0.0000:    YES   
*:          16261:CC(C)(C)C1=CC=C(OCCOC=O)C=C1                                                                                                                  :      2.6918:      5.4490:      6.8223:     -1.3733:      0.0000:    YES   
*:          16269:CC(C)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                               :      3.4430:      5.6270:      7.6528:     -2.0258:      0.0000:    YES   
*:          16297:CC(=O)OC[CH]1[CH]2C[CH](C=C2)[CH]1COC(C)=O                                                                                                    :      3.1228:      6.1620:      7.2989:     -1.1369:      0.0001:    YES   
*:          16305:CCCCOCCOC(=O)C1=C(O)C=CC=C1                                                                                                                   :      4.2300:      6.7830:      8.5229:     -1.7399:      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   
*:          16325:CCCCN1CCC2=C(C1)C=CC=C2                                                                                                                       :      1.8809:      5.4740:      5.9259:     -0.4519:      0.0000:    YES   
*:          16332:CCCCN(C(=O)CC)C1=CC=CC=C1                                                                                                                     :      3.0564:      6.4060:      7.2254:     -0.8194:      0.0000:    YES   
*:          16351:CCCCCNC(=O)C1=C(C)C=CC=C1                                                                                                                     :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16375:CCC(CC)(NC1=CC=CC(=C1)C)C(O)=O                                                                                                                :      5.4477:      8.6720:      9.8691:     -1.1971:      0.0000:    YES   
*:          16384:CCN(CC)C[CH]1COC2=C(O1)C=CC=C2                                                                                                                :      4.5620:      8.0160:      8.8899:     -0.8739:      0.0000:    YES   
*:          16386:CCCCOC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                 :      3.3157:      7.0450:      7.5121:     -0.4671:      0.0000:    YES   
*:          16387:OC1=CC(=C(O)C=C1)CNC2CCCCC2                                                                                                                   :      6.4927:     13.5780:     11.0244:      2.5536:      0.0000:    YES   
*:          16396:COC1=CC=C(C=C1OC)C(=O)NCC(C)C                                                                                                                 :      4.7402:     10.4000:      9.0869:      1.3131:      0.0000:    YES   
*:          16404:CCOC(=O)CCC(=O)ON=C(C1CC1)C2CC2                                                                                                               :      5.1072:      5.8890:      9.4927:     -3.6037:      0.0001:    YES   
*:          16407:CCCCS(=O)(=O)NC1=CC=C(C=C1)C(=O)OCC                                                                                                           :      8.3568:      7.6330:     13.0852:     -5.4522:      0.0001:    YES   
*:          16418:CC1=CC(=C(S)C=C1)CN2CCCCC2                                                                                                                    :      2.2669:      6.4880:      6.3526:      0.1354:      0.0000:    YES   
*:          16421:CCCCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                 :      4.7003:      8.2030:      9.0429:     -0.8399:      0.0001:    YES   
*:          16436:CC1=C(N2C(=N)NC(=N)NC2(C)C)C(=CC=C1)C                                                                                                         :      9.5822:     12.0520:     14.4399:     -2.3879:      0.0001:    YES   
*:          16450:CCCSC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=N1)N                                                                                         :     15.7457:     18.1030:     21.2538:     -3.1508:      0.0002:    YES   
*:          16461:OCCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                     :      5.1914:     11.7960:      9.5858:      2.2102:      0.0000:    YES   
*:          16468:CCN(CC)CCOC(=O)NC1=CC=CC=C1                                                                                                                   :      6.1941:     10.5970:     10.6943:     -0.0973:      0.0000:    YES   
*:          16481:CN(C)CC1=C(O)C(=CC(=C1)C(O)=O)CN(C)C                                                                                                          :     11.1352:     17.4710:     16.1568:      1.3142:      0.0000:    YES   
*:          16491:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4                                                                                                           :     13.9739:     10.0220:     19.2951:     -9.2731:      0.0001:    YES   
*:          16494:CCN(CC)C(=O)[CH]1CCC2=C(C1)C(=NC(=N2)N)O                                                                                                      :      9.4333:     15.3330:     14.2753:      1.0577:      0.0001:    YES   
*:          16496:CC1=CC(=NC(=N1)N2CCOCC2)N3CCOCC3                                                                                                              :      7.7621:      9.8660:     12.4277:     -2.5617:      0.0001:    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   
*:          16544:CCCCN[CH](C)CC1=CC=CC=C1                                                                                                                      :      1.6544:      5.2560:      5.6755:     -0.4195:      0.0000:    YES   
*:          16552:CCN(CC)CCOC1=CC=C(C)C=C1                                                                                                                      :      2.3245:      6.3890:      6.4163:     -0.0273:      0.0000:    YES   
*:          16572:CCN(CC)C[CH](O)COC1=CC=CC=C1                                                                                                                  :      4.7267:     10.7470:      9.0720:      1.6750:      0.0000:    YES   
*:          16576:CC1=C(C)C=C(NC[CH](O)[CH](O)[CH](O)CO)C=C1                                                                                                    :     10.6760:     13.5480:     15.6492:     -2.1012:      0.0001:    YES   
*:          16602:CCN(CC)CCN(C)C1=CC=CC=C1                                                                                                                      :      4.2816:      7.0030:      8.5799:     -1.5769:      0.0000:    YES   
*:          16618:CCC1(CCC(C)C)C(=O)N(C)C(=O)N(C)C1=O                                                                                                           :      6.0664:     11.3900:     10.5531:      0.8369:      0.0000:    YES   
*:          16639:C[CH]1O[CH](OCC1(C)C)[CH]2CCC=CC2                                                                                                             :      2.0942:      3.8330:      6.1617:     -2.3287:      0.0000:    YES   
*:          16670:O=C(NC1CCCCC1)NC2CCCCC2                                                                                                                       :      4.6722:      8.2360:      9.0117:     -0.7757:      0.0000:    YES   
*:          16672:C[N+]([O-])=NCO[CH]1O[CH](CO[CH]2OC[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                  :     17.4362:     28.8270:     23.1228:      5.7042:      0.0001:    YES   
*:          16709:CCC(C)(C)[CH]1CCCC[CH]1OC(C)=O                                                                                                                :     -0.3015:      2.8830:      3.5132:     -0.6302:      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   
*:          16737:CC1(C)COC2(CC(C)(C)OC2(C)C)OC1                                                                                                                :      2.6583:      6.7300:      6.7853:     -0.0553:      0.0000:    YES   
*:          16769:CCN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                    :      4.0633:      7.7330:      8.3387:     -0.6057:      0.0000:    YES   
*:          16773:CCCCN(CCCC)C(=O)[CH](C)OC(C)=O                                                                                                                :      3.9619:      8.1800:      8.2266:     -0.0466:      0.0000:    YES   
*:          16775:C[CH](OC(C)=O)C(=O)NC(C)(C)CC(C)(C)C                                                                                                          :      4.7616:      8.3990:      9.1106:     -0.7116:      0.0000:    YES   
*:          16783:CO[CH]1O[CH](CN(CCO)CCO)[CH]2OC(C)(C)O[CH]12                                                                                                  :      9.0038:     18.2100:     13.8005:      4.4095:      0.0001:    YES   
*:          16821:CCCC[CH](CC)COC(=O)CCCC                                                                                                                       :     -0.1362:      2.5260:      3.6959:     -1.1699:      0.0000:    YES   
*:          16845:CCC[CH](OCC)[CH]1CCCO[CH]1OCC                                                                                                                 :      1.2968:      6.3760:      5.2801:      1.0959:      0.0000:    YES   
*:          16850:CC(C)CO[CH]1CCC[CH](OCC(C)C)O1                                                                                                                :      1.7827:      6.3760:      5.8173:      0.5587:      0.0000:    YES   
*:          16866:CCCCCCCCCCNC(=O)[CH](C)O                                                                                                                      :      4.0972:      7.1860:      8.3761:     -1.1901:      0.0000:    YES   
*:          16867:CCCCCN(CCCCC)C(=O)[CH](C)O                                                                                                                    :      3.6732:      6.9670:      7.9073:     -0.9403:      0.0000:    YES   
*:          16872:CCCCCCCCCCCCOC(N)=O                                                                                                                           :      1.4400:      6.0490:      5.4385:      0.6105:      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   
*:          16932:O=C1C=CC(=O)N1C2=C3N=CC=CC3=CC=C2                                                                                                             :      5.3938:     11.3800:      9.8095:      1.5705:      0.0001:    YES   
*:          16939:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)[N+]([O-])=O                                                                                         :      5.2050:      8.5830:      9.6008:     -1.0178:      0.0001:    YES   
*:          16971:O=C(CC#N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                :      3.5162:      9.4010:      7.7338:      1.6672:      0.0001:    YES   
*:          17004:O=C=NC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                              :      5.1709:      6.1970:      9.5630:     -3.3660:      0.0001:    YES   
*:          17021:C1=CC=C(C=C1)C#CC2=CC=CC=C2                                                                                                                   :      1.2682:      4.2340:      5.2485:     -1.0145:      0.0001:    YES   
*:          17048:OC(=O)C1=C(NC2=NC3=CC=CC=C3O2)C=CC=C1                                                                                                         :      8.5776:     14.5690:     13.3293:      1.2397:      0.0001:    YES   
*:          17060:COC1=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=CC(=C1)C=O                                                                                  :      7.3413:     12.5690:     11.9626:      0.6064:      0.0001:    YES   
*:          17063:S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3                                                                                                            :      4.5855:      5.3860:      8.9159:     -3.5299:      0.0001:    YES   
*:          17075:OC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                  :      3.2081:      8.2720:      7.3932:      0.8788:      0.0000:    YES   
*:          17095:OC(=O)C1=C(C=CC=C1)C(=O)C2=CC=CC=C2                                                                                                           :      4.1468:     10.4080:      8.4309:      1.9771:      0.0000:    YES   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                :      2.9271:      7.1670:      7.0825:      0.0845:      0.0001:    YES   
*:          17142:CC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                             :      3.7370:      7.9550:      7.9779:     -0.0229:      0.0001:    YES   
*:          17151:[O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                       :      3.0436:      6.8070:      7.2113:     -0.4043:      0.0001:    YES   
*:          17185:OC1=C(C=CC=C1)C(=O)CC(=O)C2=CC=CN=C2                                                                                                          :      5.3277:     12.6500:      9.7364:      2.9136:      0.0000:    YES   
*:          17213:CC1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                  :      0.8569:      3.6540:      4.7938:     -1.1398:      0.0001:    YES   
*:          17218:CC1=NC2=C(C=CC=C2)C3=C(N)C=CC=C13                                                                                                             :      4.7059:     10.5820:      9.0491:      1.5329:      0.0001:    YES   
*:          17236:OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O                                                                  :     12.7493:     20.6660:     17.9413:      2.7247:      0.0001:    YES   
*:          17242:O=C(NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                            :      7.6476:     11.3140:     12.3012:     -0.9872:      0.0001:    YES   
*:          17246:O=CNC1=CC=C(C=C1)C2=CC=C(NC=O)C=C2                                                                                                            :      7.9260:     11.7930:     12.6090:     -0.8160:      0.0001:    YES   
*:          17251:C[C]1(NC(=O)NC1=O)C2=C3C=CC=CC3=CC=C2                                                                                                         :      8.9606:     10.7850:     13.7528:     -2.9678:      0.0001:    YES   
*:          17270:NC1=C(SSC2=C(N)C=C(C=C2)C(O)=O)C=CC(=C1)C(O)=O                                                                                                :     12.7055:     20.6110:     17.8928:      2.7182:      0.0001:    YES   
*:          17276:NC1=C(C=C(C=C1)S(=O)(=O)C2=CC(=C(N)C=C2)C(O)=O)C(O)=O                                                                                         :     14.7441:     22.9000:     20.1466:      2.7534:      0.0001:    YES   
*:          17320:COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                               :      2.7103:      6.9390:      6.8428:      0.0962:      0.0000:    YES   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                               :      3.7724:      4.8480:      8.0170:     -3.1690:      0.0000:    YES   
*:          17339:OC(=O)CC1=CC=C(SC2=CC=CC=C2)C=C1                                                                                                              :      3.2998:      9.5880:      7.4946:      2.0934:      0.0000:    YES   
*:          17340:OC(=O)[CH](SC1=CC=CC=C1)C2=CC=CC=C2                                                                                                           :      3.4420:     10.0250:      7.6518:      2.3732:      0.0001:    YES   
*:          17351:CC(=O)C1=CC(=C2C=CC=CC2=C1O)C(C)=O                                                                                                            :      4.5522:      9.6420:      8.8791:      0.7629:      0.0000:    YES   
*:          17361:COC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2                                                                                                              :      4.4140:      6.4570:      8.7263:     -2.2693:      0.0000:    YES   
*:          17365:OC(=O)C1=C(O)C=C(OCC2=CC=CC=C2)C=C1                                                                                                           :      6.8226:     10.1690:     11.3891:     -1.2201:      0.0000:    YES   
*:          17373:O=S(=O)(OCC1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                      :      6.4361:     10.1210:     10.9618:     -0.8408:      0.0001:    YES   
*:          17376:C[N+]1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                               :      8.7981:     11.8450:     13.5731:     -1.7281:      0.0001:    YES   
*:          17377:NC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3                                                                                                               :      3.8911:      7.1050:      8.1482:     -1.0432:      0.0001:    YES   
*:          17389:CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                               :      4.6674:      9.3240:      9.0064:      0.3176:      0.0000:    YES   
*:          17420:C1OC2=CC=C(CNC3=CC=CC=C3)C=C2O1                                                                                                               :      6.3505:      9.4070:     10.8672:     -1.4602:      0.0001:    YES   
*:          17427:COC1=CC=C(C=C1)C(=O)CC2=CC=CN=C2                                                                                                              :      3.8912:     10.2130:      8.1484:      2.0646:      0.0000:    YES   
*:          17445:CCOC1=C(OCC)C(=O)C2=C(C=CC=C2C1=O)[N+]([O-])=O                                                                                                :      6.5891:     11.2280:     11.1310:      0.0970:      0.0001:    YES   
*:          17464:CC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                          :      5.7362:      9.4010:     10.1881:     -0.7871:      0.0001:    YES   
*:          17465:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=CC=C2                                                                                       :      8.7048:     13.3040:     13.4700:     -0.1660:      0.0001:    YES   
*:          17475:OC(=O)CNC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                       :     11.4238:     16.4050:     16.4758:     -0.0708:      0.0001:    YES   
*:          17494:O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                :      3.8436:      7.8730:      8.0957:     -0.2227:      0.0000:    YES   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                              :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17517:CN(C(=O)NC1=CC=CC=C1)C2=CC=C(O)C=C2                                                                                                           :      9.6967:     12.6250:     14.5665:     -1.9415:      0.0001:    YES   
*:          17536:CC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2)S(N)(=O)=O                                                                                                   :      9.1834:     12.9750:     13.9990:     -1.0240:      0.0001:    YES   
*:          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   
*:          17562:CN1C(=O)N(C)C2=C(NC(=S)N2CC3=CC=CC=C3)C1=O                                                                                                    :     10.6957:     11.1540:     15.6709:     -4.5169:      0.0001:    YES   
*:          17622:CC(C)C(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                :      3.2014:      6.6560:      7.3857:     -0.7297:      0.0000:    YES   
*:          17639:CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                           :      3.5341:     11.0300:      7.7536:      3.2764:      0.0000:    YES   
*:          17647:C=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C                                                                                                             :      4.8512:      6.4130:      9.2097:     -2.7967:      0.0000:    YES   
*:          17731:CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1                                                                                                        :      3.5851:      6.5470:      7.8100:     -1.2630:      0.0001:    YES   
*:          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   
*:          17824:CC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)C                                                                                                              :      5.0092:     10.2010:      9.3843:      0.8167:      0.0000:    YES   
*:          17832:CC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                               :      4.0143:     13.1530:      8.2845:      4.8685:      0.0001:    YES   
*:          17842:CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C(=CC=C1)C                                                                                                     :      6.3060:     10.0000:     10.8180:     -0.8180:      0.0001:    YES   
*:          17918:CCCCC1=C2C=CC=CC2=CC=C1S(O)(=O)=O                                                                                                             :      5.8613:      9.1980:     10.3264:     -1.1284:      0.0001:    YES   
*:          17926:O[C]1(CCCCC1=O)CC2=CC3=C(OCO3)C=C2                                                                                                            :      5.0113:      9.0030:      9.3866:     -0.3836:      0.0001:    YES   
*:          17932:CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3S[CH]13)C4=CC=CC=C4                                                                                            :      6.2846:     12.9430:     10.7943:      2.1487:      0.0002:    YES   
*:          17934:CCOC(=O)C=CC1=CC(=C(OC(C)=O)C=C1)OC                                                                                                           :      6.1659:      8.4080:     10.6631:     -2.2551:      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   
*:          17943:COC1=CC(=CC=C1OC(C)=O)C(OC(C)=O)OC(C)=O                                                                                                       :      6.9897:     10.6200:     11.5738:     -0.9538:      0.0000:    YES   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17950:CC1=CC=[N+](CCC2=CC=CC=C2)C=C1                                                                                                                :      7.3550:     10.7500:     11.9777:     -1.2277:      0.0000:    YES   
*:          18000:C1CCC(=CC1)C#CC2=CCCCC2                                                                                                                       :     -0.0272:      1.2470:      3.8165:     -2.5695:      0.0001:    YES   
*:          18009:COC1=CC2=C(CNC[CH](C)O)C=CN=C2C=C1                                                                                                            :      7.6409:     15.1840:     12.2938:      2.8902:      0.0001:    YES   
*:          18014:CC1(OCCO1)[CH](N)CC2=CNC3=C2C=CC=C3                                                                                                           :      8.8770:     13.1480:     13.6603:     -0.5123:      0.0001:    YES   
*:          18018:CCOC(=O)C=C(C)NC1=CC=C(NC(C)=O)C=C1                                                                                                           :      7.5327:     13.5830:     12.1741:      1.4089:      0.0000:    YES   
*:          18026:CCN(CC)C(=O)CNC(=O)C1=CC2=C(OCO2)C=C1                                                                                                         :     10.2323:     12.6360:     15.1586:     -2.5226:      0.0001:    YES   
*:          18069:OC(=O)CCC[CH]1CCCC2=C1C=CC=C2                                                                                                                 :      1.5948:      7.0520:      5.6096:      1.4424:      0.0000:    YES   
*:          18080:CC(C)OC1=C(CC(C)=C)C=C2OCOC2=C1                                                                                                               :      3.2864:      5.8300:      7.4797:     -1.6497:      0.0000:    YES   
*:          18114:COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1                                                                                                   :      6.9092:     15.3130:     11.4849:      3.8281:      0.0000:    YES   
*:          18123:C[CH]1C[CH](C)[CH]2[CH](C1)NC3=C2C=CC=C3                                                                                                      :      2.8414:      5.3090:      6.9878:     -1.6788:      0.0001:    YES   
*:          18143:C[CH](CC(O)(C1=CC=CS1)C2=CC=CS2)N(C)C                                                                                                         :      6.4407:     11.2210:     10.9669:      0.2541:      0.0001:    YES   
*:          18156:CCOC1=CC=C(CC(=S)N2CCOCC2)C=C1                                                                                                                :      1.7017:      8.8700:      5.7277:      3.1423:      0.0001:    YES   
*:          18169:CCCCOC(=O)C1=CC=C(OC(=O)N(C)C)C=C1                                                                                                            :      5.9058:      8.9750:     10.3755:     -1.4005:      0.0000:    YES   
*:          18179:CCN(CCO)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC                                                                                                         :      9.4377:     12.6400:     14.2802:     -1.6402:      0.0000:    YES   
*:          18204:COC1=C(OC)C(=CC(=C1)C=CC(=O)NCC(=O)NN)OC                                                                                                      :     12.6630:     17.6180:     17.8459:     -0.2279:      0.0001:    YES   
*:          18241:CN(C(C)=O)C1=C(C)C(=C(C)C=C1C)NC(C)=O                                                                                                         :      6.2360:      9.5100:     10.7406:     -1.2306:      0.0000:    YES   
*:          18248:CCC(CC)(CC1=CC=CC=C1)C(=O)NC(=O)NO                                                                                                            :      7.9285:     12.3130:     12.6117:     -0.2987:      0.0001:    YES   
*:          18250:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2                                                                                                        :      9.1653:     11.7140:     13.9791:     -2.2651:      0.0001:    YES   
*:          18297:CCCCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                  :      1.4051:      3.8010:      5.3999:     -1.5989:      0.0000:    YES   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                           :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          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   
*:          18322:C[CH]1O[CH](OCC1(C)C)C2=CC=C(C)C=C2                                                                                                           :      2.6469:      5.2100:      6.7727:     -1.5627:      0.0000:    YES   
*:          18323:CCC[CH](C)COC(=O)C1=CC(=CC=C1)C                                                                                                               :      1.3540:      3.8010:      5.3434:     -1.5424:      0.0000:    YES   
*:          18331:CCCC1(C)COC(OC1)C2=CC=CC=C2                                                                                                                   :      1.9555:      5.1300:      6.0083:     -0.8783:      0.0000:    YES   
*:          18350:CCC(CC)COC(=O)C1=CC=C(OC)C=C1                                                                                                                 :      2.4601:      5.0720:      6.5663:     -1.4943:      0.0000:    YES   
*:          18368:COC1=CC=C(C=C1OC)C2OCC(C)(C)CO2                                                                                                               :      3.0430:      7.8330:      7.2106:      0.6224:      0.0000:    YES   
*:          18373:COC1=CC(=CC(=C1O)OC)C(=O)OCCC(C)C                                                                                                             :      6.2681:     10.4060:     10.7761:     -0.3701:      0.0000:    YES   
*:          18382:CN[CH](C1CCCCC1)C2=CC=CC=C2                                                                                                                   :      2.1622:      5.4890:      6.2369:     -0.7479:      0.0000:    YES   
*:          18398:CC[CH](C)NC(=O)C1=CC=C(C=C1)C(C)C                                                                                                             :      3.1656:      7.6560:      7.3461:      0.3099:      0.0000:    YES   
*:          18399:CCCCNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                  :      3.7278:      7.6560:      7.9677:     -0.3117:      0.0000:    YES   
*:          18432:CCCCOC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                              :      6.5215:     11.3350:     11.0563:      0.2787:      0.0000:    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   
*:          18442:CC(C)(CO)[CH](O)C(=O)NCCSC1=CC=CC=C1                                                                                                          :      8.1505:     11.9100:     12.8572:     -0.9472:      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   
*:          18467:CC1=NC(=C(CCNCCC2=C(C)N=C(C)S2)S1)C                                                                                                           :      5.6411:     12.8450:     10.0829:      2.7621:      0.0001:    YES   
*:          18506:CCCCOC1=C(OC)C=CC(=C1)CCC(=O)NN                                                                                                               :      6.3119:     13.3870:     10.8245:      2.5625:      0.0000:    YES   
*:          18538:CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O                                                                                                               :      3.9139:      9.3300:      8.1734:      1.1566:      0.0000:    YES   
*:          18582:CCC[N+](C)(C)CCOC(=O)C1=CC=CC=C1                                                                                                              :      7.5869:     15.5380:     12.2340:      3.3040:      0.0000:    YES   
*:          18588:CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1                                                                                                               :      4.3517:      4.9550:      8.6574:     -3.7024:      0.0000:    YES   
*:          18600:CCN(CC)C1=CC(=CC(=N1)N(CC)CC)C(O)=O                                                                                                           :      7.5893:     12.9550:     12.2368:      0.7182:      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   
*:          18659:CCO[CH]1C[CH](CCC=C)O[CH](CCC=C)O1                                                                                                            :      3.0905:      5.6090:      7.2631:     -1.6541:      0.0000:    YES   
*:          18663:CCOC(=O)C(C1CCCCCC1)C(=O)OCC                                                                                                                  :      3.1894:      5.6270:      7.3725:     -1.7455:      0.0000:    YES   
*:          18665:OC(=O)C(CCCCCCCCCC=C)C(O)=O                                                                                                                   :      3.3097:     10.1640:      7.5055:      2.6585:      0.0000:    YES   
*:          18675:CC(=O)N[CH]1CCCC[CH]1C2CCCCC2                                                                                                                 :      1.5554:      6.9670:      5.5660:      1.4010:      0.0000:    YES   
*:          18684:COC1=C(OC)C(=CC(=C1)CC[N+](C)(C)C)OC                                                                                                          :      9.9630:     17.2340:     14.8609:      2.3731:      0.0000:    YES   
*:          18732:C[CH]1CO[CH](CCCCCCCCC=C)O1                                                                                                                   :      1.2860:      3.4260:      5.2682:     -1.8422:      0.0000:    YES   
*:          18752:CCC[CH]1O[C](C)(CC(=O)OCC)OC[CH]1CC                                                                                                           :      4.0964:      6.1670:      8.3752:     -2.2082:      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   
*:          18806:CCOC(=O)[CH](N)CSCCCCSC[CH](N)C(=O)OCC                                                                                                        :      8.9750:     14.8390:     13.7686:      1.0704:      0.0001:    YES   
*:          18807:OCCN(CCO)C(=O)CCCCC(=O)N(CCO)CCO                                                                                                              :      9.8570:     18.0900:     14.7437:      3.3463:      0.0000:    YES   
*:          18811:S=C(NCCN1CCNCC1)C(=S)NCCN2CCNCC2                                                                                                              :     11.7382:     22.8100:     16.8235:      5.9865:      0.0001:    YES   
*:          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   
*:          18820:CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C                                                                                                               :      0.0818:      2.4020:      3.9370:     -1.5350:      0.0000:    YES   
*:          18827:CCCC[CH](CC)COC(=O)[CH](C)CCC                                                                                                                 :     -0.3062:      2.4020:      3.5080:     -1.1060:      0.0000:    YES   
*:          18847:CCCSCCCCCCCCCCC(O)=O                                                                                                                          :      2.1063:      6.8790:      6.1751:      0.7039:      0.0000:    YES   
*:          18848:CCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                     :      3.4058:      5.5920:      7.6117:     -2.0197:      0.0000:    YES   
*:          18858:CCCS(=O)(=O)CCCCCCCCCCC(O)=O                                                                                                                  :      4.2868:      8.9790:      8.5857:      0.3933:      0.0000:    YES   
*:          18867:CCN(CC)C(=O)N(CC)CCN1CCCCC1                                                                                                                   :      5.9124:     10.8700:     10.3829:      0.4871:      0.0000:    YES   
*:          18869:CCCCCCCCCCN1CCNCC1                                                                                                                            :      2.9493:      7.2090:      7.1070:      0.1020:      0.0000:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                               :     -1.1766:      3.7700:      2.5457:      1.2243:      0.0000:    YES   
*:          18894:CC(C)OC(OC(C)C)C(OC(C)C)OC(C)C                                                                                                                :      3.9709:      7.0520:      8.2365:     -1.1845:      0.0000:    YES   
*:          18897:CCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCC                                                                                                            :      6.2310:      8.3030:     10.7351:     -2.4321:      0.0001:    YES   
*:          18899:CCCCCCCCCCC[CH](N)CC                                                                                                                          :      0.0456:      3.5210:      3.8969:     -0.3759:      0.0000:    YES   
*:          18907:CCCCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                   :      7.6373:     15.3000:     12.2898:      3.0102:      0.0000:    YES   
*:          18910:C[N+]1(CCCCC1)CC[N+]2(C)CCCCC2                                                                                                                :     11.9403:     17.8760:     17.0469:      0.8291:      0.0000:    YES   
*:          18919:OC1=C2C(=O)C3=C(C=C(C(=C3C(=O)C2=C(C=C1S(O)(=O)=O)[N+]([O-])=O)O)S(O)(=O)=O)[N+]([O-])=O                                                      :     21.7011:     27.7330:     27.8378:     -0.1048:      0.0002:    YES   
*:          18939:O=C=NC1=CC2=C(NC3=CC=C(C=C23)N=C=O)C=C1                                                                                                       :      8.2733:      9.2810:     12.9929:     -3.7119:      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   
*:          18959:NC1=NC(=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1)O                                                                                                  :     12.4544:     14.3060:     17.6153:     -3.3093:      0.0001:    YES   
*:          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   
*:          19048:O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                :      2.7318:      6.8930:      6.8666:      0.0264:      0.0000:    YES   
*:          19051:CC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                         :      3.8920:      8.4550:      8.1492:      0.3058:      0.0001:    YES   
*:          19069:CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                     :      7.9136:     10.2200:     12.5952:     -2.3752:      0.0001:    YES   
*:          19104:[O-][N+](=O)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1                                                                                                  :      3.9665:      9.0390:      8.2316:      0.8074:      0.0001:    YES   
*:          19191:O=C1OCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                              :      2.8371:      6.2980:      6.9830:     -0.6850:      0.0001:    YES   
*:          19208:O=C1C(CCC1=CC2=CC=CO2)=CC3=CC=CO3                                                                                                             :      3.6737:      7.5260:      7.9079:     -0.3819:      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   
*:          19227:OC(=O)COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                         :      4.5911:     11.2180:      8.9221:      2.2959:      0.0000:    YES   
*:          19228:O=C(CC1=CC=CC=C1)OC2=CC3=C(OCO3)C=C2                                                                                                          :      5.8053:      8.2160:     10.2644:     -2.0484:      0.0001:    YES   
*:          19233:CC(=O)OC1=CC=C(C=C1C(O)=O)C2=CC=CC=C2                                                                                                         :      7.2381:     10.0000:     11.8484:     -1.8484:      0.0000:    YES   
*:          19267:NC1=C(C=CC=C1)C=C(C(O)=O)C2=CC=CC=C2                                                                                                          :      6.6157:     12.6880:     11.1604:      1.5276:      0.0000:    YES   
*:          19274:CC(=O)OC1=CC=C(C=C1)C=CC2=CC=CC=N2                                                                                                            :      4.0722:      8.7100:      8.3484:      0.3616:      0.0000:    YES   
*:          19282:CC(=O)NC1=CC=C2C(=C1O)CC3=CC=CC=C23                                                                                                           :      7.2534:     13.7010:     11.8654:      1.8356:      0.0001:    YES   
*:          19290:CC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                 :      3.3070:      8.9170:      7.5025:      1.4145:      0.0001:    YES   
*:          19292:OC(=O)C(=NOCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                           :      4.6939:      8.8630:      9.0358:     -0.1728:      0.0001:    YES   
*:          19310:CC1=CC=C(C=C1)S(=O)(=O)NC2=C3N=CN=C(O)C3=CC=C2                                                                                                :     11.5749:     14.8510:     16.6429:     -1.7919:      0.0001:    YES   
*:          19330:N#C[CH](CCC1=NC=CC=C1)C2=CC=CC=C2                                                                                                             :      3.6127:      9.3380:      7.8405:      1.4975:      0.0001:    YES   
*:          19335:CC1=C(NC(=S)NC(=O)C2=CC=CC=C2)C=CC=C1                                                                                                         :      5.8679:     10.2100:     10.3337:     -0.1237:      0.0001:    YES   
*:          19342:CNC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                          :      9.7095:     11.9430:     14.5807:     -2.6377:      0.0001:    YES   
*:          19355:OC(=O)C1=C(NCNC2=C(C=CC=C2)C(O)=O)C=CC=C1                                                                                                     :     11.8353:     16.5170:     16.9308:     -0.4138:      0.0001:    YES   
*:          19356:COC1=C(C=C(NC(C)=O)C(=C1)[N+]([O-])=O)C2=CC=CC=C2                                                                                             :      6.8730:     11.6160:     11.4448:      0.1712:      0.0001:    YES   
*:          19368:S=C1SCN(CN1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                            :      5.8922:      1.8070:     10.3605:     -8.5535:      0.0001:    YES   
*:          19371:O=C(NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                           :      6.8106:     10.7700:     11.3759:     -0.6059:      0.0001:    YES   
*:          19430:CC1=CC=CC(=C1)OC(=O)CC2=CC=CC=C2                                                                                                              :      3.6264:      5.2390:      7.8556:     -2.6166:      0.0000:    YES   
*:          19452:CC1(C)CC(=O)C2=C(C1)OC(=O)C3=C2C=CC=C3                                                                                                        :      5.3822:      7.4930:      9.7968:     -2.3038:      0.0001:    YES   
*:          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   
*:          19520:CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                             :      4.7461:      6.8270:      9.0935:     -2.2665:      0.0000:    YES   
*:          19605:CC(CCC#N)(CCC#N)C(=O)C1=CC=CC=C1                                                                                                              :      5.3843:     11.1570:      9.7990:      1.3580:      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   
*:          19664:CC1=CC(=C(O)C(=C1)[N+]([O-])=O)C(C)=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                 :     10.7980:     13.2130:     15.7840:     -2.5710:      0.0001:    YES   
*:          19668:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC=C(O)C=C3)C1=O                                                                                            :     15.3322:     18.5470:     20.7968:     -2.2498:      0.0001:    YES   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                               :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19692:CC(C)OC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                               :      3.2960:      5.6130:      7.4904:     -1.8774:      0.0000:    YES   
*:          19703:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=CC=CC=C2)C                                                                                                     :      5.4405:      6.3980:      9.8612:     -3.4632:      0.0001:    YES   
*:          19718:CCN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                  :      3.2576:      5.0370:      7.4479:     -2.4109:      0.0000:    YES   
*:          19722:C(CCC1=CC=CC=N1)CC2=CC=CC=C2                                                                                                                  :      0.9601:      5.8330:      4.9079:      0.9251:      0.0000:    YES   
*:          19729:C1CCN(CC1)C2=C3C=CC=CC3=CC=C2                                                                                                                 :      3.7616:      5.0640:      8.0051:     -2.9411:      0.0001:    YES   
*:          19757:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C                                                                                                          :      3.5984:      6.7010:      7.8247:     -1.1237:      0.0001:    YES   
*:          19784:COC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)OC                                                                                                       :     11.0803:     16.1540:     16.0961:      0.0579:      0.0000:    YES   
*:          19789:CCOC(=O)[CH](CCSC)N1C(=O)C2=CC=CC=C2C1=O                                                                                                      :      6.5592:     10.5750:     11.0979:     -0.5229:      0.0001:    YES   
*:          19838:CC(C)CN1C=C(C)C(=O)N(C1=O)C2=CC=CC=C2                                                                                                         :      6.5921:      8.4450:     11.1343:     -2.6893:      0.0001:    YES   
*:          19841:N#CCCOC[CH](COC1=CC=CC=C1)OCCC#N                                                                                                              :      5.7909:     13.6330:     10.2485:      3.3845:      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   
*:          19857:CN(C)C1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                 :      8.8695:     12.2910:     13.6520:     -1.3610:      0.0001:    YES   
*:          19883:C[CH]1[CH]2CC[C]3(C)C=CC(=O)C(=C3[CH]2OC1=O)C                                                                                                 :      3.6817:      7.2780:      7.9167:     -0.6387:      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   
*:          19958:CCN(CC)C(=O)C1=C[N+](=C2C=CC=CC2=C1)C                                                                                                         :     11.3365:     16.2900:     16.3793:     -0.0893:      0.0001:    YES   
*:          19977:CCOC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                          :      8.2840:     14.4460:     13.0048:      1.4412:      0.0001:    YES   
*:          20034:CC(C)CC(CCC1=CC=CC=C1)(C(O)=O)C(O)=O                                                                                                          :      6.3252:     11.7450:     10.8392:      0.9058:      0.0000:    YES   
*:          20062:O=C(OCCCN1CCCCC1)C2=CC=CC=C2                                                                                                                  :      3.5870:      7.5040:      7.8120:     -0.3080:      0.0000:    YES   
*:          20072:CCCCCCC(=NOCC1=CC=CC=C1)C(O)=O                                                                                                                :      4.4222:      7.0320:      8.7354:     -1.7034:      0.0001:    YES   
*:          20077:COC(=O)[CH](C1=CC=CC=C1)C2(O)CCN(C)CC2                                                                                                        :      6.6714:     12.4550:     11.2220:      1.2330:      0.0001:    YES   
*:          20115:CCCCN1CCC[CH](C1=N)C2=CC=CC=C2                                                                                                                :      2.7055:      6.6720:      6.8375:     -0.1655:      0.0000:    YES   
*:          20132:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                     :      4.2921:      9.6360:      8.5916:      1.0444:      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   
*:          20154:COC1=CC=C(C=C1)C(=O)C[N+]23CN4CN(CN(C4)C2)C3                                                                                                  :     18.3400:     12.7330:     24.1220:    -11.3890:      0.0002:    YES   
*:          20180:CCCC[CH](CC)OC(=O)CC1=CC=CC=C1                                                                                                                :      1.6440:      4.1110:      5.6640:     -1.5530:      0.0000:    YES   
*:          20189:CCCC[CH](CC)OC(=O)C1=CC(=CC=C1)C                                                                                                              :      2.1830:      3.6780:      6.2599:     -2.5819:      0.0000:    YES   
*:          20197:CCCCCCCC(=O)OCC1=CC=CC=C1                                                                                                                     :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20232:CCC(CC)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                             :      3.1509:      5.3820:      7.3299:     -1.9479:      0.0000:    YES   
*:          20256:COC1=CC=C(C=C1OC)[CH]2OCC(C)(C)[CH](C)O2                                                                                                      :      3.5661:      7.7080:      7.7889:     -0.0809:      0.0001:    YES   
*:          20257:CCC1(C)COC(OC1)C2=CC=C(OC)C(=C2)OC                                                                                                            :      5.3130:      7.7080:      9.7202:     -2.0122:      0.0000:    YES   
*:          20293:CCOC(=O)C1=CC=C(OCCN(CC)CC)C=C1                                                                                                               :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20299:COC(=O)CCCC1=C(C=CC=C1)N(CCO)CCO                                                                                                              :      5.7694:     12.0290:     10.2247:      1.8043:      0.0000:    YES   
*:          20308:C[CH](CC1=CC=CC=C1)NC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                       :     13.9651:     14.5190:     19.2854:     -4.7664:      0.0001:    YES   
*:          20312:NC1=CC=C(C=C1)C(=O)NCCSCCN2CCOCC2                                                                                                             :      9.2676:     18.9590:     14.0922:      4.8668:      0.0001:    YES   
*:          20341:O[CH](CNCCCN1CCOCC1)C2=CC=CC=C2                                                                                                               :      6.6920:     15.4090:     11.2447:      4.1643:      0.0001:    YES   
*:          20372:COC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                          :      2.7631:      6.6560:      6.9012:     -0.2452:      0.0000:    YES   
*:          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   
*:          20457:CC(C)C[CH](C)N=C1C=CCC[CH]1C(C)C                                                                                                              :     -0.7644:      1.1260:      3.0014:     -1.8754:      0.0000:    YES   
*:          20462:CC1(COC(CCCCCCCCC=C)OC1)[N+]([O-])=O                                                                                                          :      1.8308:      6.5450:      5.8705:      0.6745:      0.0000:    YES   
*:          20475:CN(C)C[CH]1CCC[CH](CN2CCCCC2)C1=O                                                                                                             :      4.0463:     10.6400:      8.3198:      2.3202:      0.0000:    YES   
*:          20508:COCCOC(=O)CCCCCC1CCCCC1                                                                                                                       :      0.3528:      4.6900:      4.2365:      0.4535:      0.0000:    YES   
*:          20549:C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                       :      2.8200:      7.2230:      6.9641:      0.2589:      0.0000:    YES   
*:          20572:CCCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                   :      0.0422:      3.1750:      3.8932:     -0.7182:      0.0000:    YES   
*:          20590:CCCCCCCCCCCCOC(=O)[CH](C)O                                                                                                                    :      1.4825:      3.0860:      5.4854:     -2.3994:      0.0000:    YES   
*:          20618:CCCCCCCCCCCCOC[CH](O)CO                                                                                                                       :      1.6114:      7.3380:      5.6279:      1.7101:      0.0000:    YES   
*:          20628:CCCN(CCC)CC(O)CN(CCC)CCC                                                                                                                      :      5.3741:     10.9470:      9.7877:      1.1593:      0.0000:    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   
*:          20714:OC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)[N+]([O-])=O)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                 :     19.5551:     28.8730:     25.4653:      3.4077:      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   
*:          20741:NC(=O)C1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                       :      7.4160:     13.1930:     12.0452:      1.1478:      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   
*:          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   
*:          20782:NC1=CC2=CC(=C(N=NC3=CC=C(C=C3)[N+]([O-])=O)C(=C2C=C1)O)S(O)(=O)=O                                                                             :     15.6793:     22.0120:     21.1805:      0.8315:      0.0001:    YES   
*:          20783:OC(=O)C1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)[CH]1N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                      :     19.3153:     25.4570:     25.2001:      0.2569:      0.0001:    YES   
*:          20803:CC(=O)OC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                            :      4.8157:      6.2090:      9.1705:     -2.9615:      0.0001:    YES   
*:          20808:CCOC(=O)C1=C2C(=CC=C1)C(=O)C3=C2C=CC=C3                                                                                                       :      5.2087:      8.2370:      9.6049:     -1.3679:      0.0001:    YES   
*:          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   
*:          20822:COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)OC                                                                                                      :      6.6857:     10.9550:     11.2378:     -0.2828:      0.0001:    YES   
*:          20828:OC1=C(O)C2=C(C=C1)C3=C4C=C(O)C(=O)C=C4C[C]3(O)CO2                                                                                             :     12.1590:     17.2680:     17.2886:     -0.0206:      0.0001:    YES   
*:          20831:COC1=CC2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(O)C=C3)O)O                                                                                           :     15.3106:     17.4260:     20.7729:     -3.3469:      0.0001:    YES   
*:          20862:OC(=O)CCC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                     :      6.7054:     14.0810:     11.2596:      2.8214:      0.0001:    YES   
*:          20878:NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=CC=C3                                                                                                          :      6.6353:      9.2950:     11.1821:     -1.8871:      0.0001:    YES   
*:          20899:NC1=CC2=C(O)C(=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                 :     19.8731:     25.9390:     25.8168:      0.1222:      0.0001:    YES   
*:          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   
*:          20908:CCC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                 :      2.1530:      4.1240:      6.2267:     -2.1027:      0.0000:    YES   
*:          20919:COC1=CC=C(C=C1)C2=C(N)C=C3C=CC=CC3=N2                                                                                                         :      5.1388:     11.9550:      9.5276:      2.4274:      0.0001:    YES   
*:          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   
*:          20932:O=C(NCC1=CC=CO1)NC2=C3C=CC=CC3=CC=C2                                                                                                          :      8.1666:     11.4580:     12.8750:     -1.4170:      0.0001:    YES   
*:          20995:COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)C(CC3)=CO                                                                                                      :      4.6347:     11.1800:      8.9704:      2.2096:      0.0001:    YES   
*:          20997:OC(=O)C=CC1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                           :      4.3279:     10.2090:      8.6311:      1.5779:      0.0000:    YES   
*:          21004:CC(=O)C(C(C)=O)C(=O)C1=CC2=C(C=CC=C2)C=C1                                                                                                     :      3.9100:     12.3630:      8.1691:      4.1939:      0.0000:    YES   
*:          21009:COC1=CC2=C(O[CH](CC2=O)C3=CC=CC=C3)C=C1                                                                                                       :      5.7666:      8.9140:     10.2217:     -1.3077:      0.0001:    YES   
*:          21030:O=C(CC(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2                                                                                                   :      5.4854:     12.9510:      9.9108:      3.0402:      0.0001:    YES   
*:          21038:COC1=CC=C(C=C1)C(=O)OCC2=CC3=C(OCO3)C=C2                                                                                                      :      7.0805:      9.7140:     11.6742:     -1.9602:      0.0001:    YES   
*:          21079:CC1=[N+](CC(=O)C2=CC=CC=C2)C3=C(O1)C=CC=C3                                                                                                    :     11.5897:     14.6680:     16.6593:     -1.9913:      0.0001:    YES   
*:          21090:CC[CH](N1C(=O)C2=CC=CC=C2S1(=O)=O)C3=CC=CC=C3                                                                                                 :      7.0978:      9.4160:     11.6934:     -2.2774:      0.0001:    YES   
*:          21127:CC1=C(CC2=C1C=CC(=C2)N)C3=CC=C(N)C=C3                                                                                                         :      6.2848:     10.8570:     10.7945:      0.0625:      0.0001:    YES   
*:          21134:CCC(=O)C1=CC=C(NC(=S)NC2=CC=CC=C2)C=C1                                                                                                        :      5.7219:      9.9360:     10.1723:     -0.2363:      0.0001:    YES   
*:          21173:CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)C=C                                                                                           :      7.7719:      9.3250:     12.4386:     -3.1136:      0.0001:    YES   
*:          21186:OC1=CC(=C(C=C1)C=NNC(=N)C(=N)NN=CC2=C(O)C=C(O)C=C2)O                                                                                          :     16.7401:     29.2930:     22.3533:      6.9397:      0.0001:    YES   
*:          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   
*:          21243:O[CH]1CCC2=CC=CC3=C(CCC(O)=O)C=CC1=C23                                                                                                        :      5.7102:     12.8270:     10.1593:      2.6677:      0.0001:    YES   
*:          21259:COC1=C(C=CC=C1)[CH](O)C(=O)C2=C(OC)C=CC=C2                                                                                                    :      6.4415:      9.3650:     10.9678:     -1.6028:      0.0001:    YES   
*:          21270:COC1=CC=C(C=C1)C(=O)C2=C(O)C(=C(OC)C=C2)OC                                                                                                    :      8.4036:     10.2780:     13.1370:     -2.8590:      0.0000:    YES   
*:          21272:CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1                                                                                                             :      2.2459:      5.4170:      6.3295:     -0.9125:      0.0001:    YES   
*:          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   
*:          21306:CC(C)(O)C(=NO)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                        :      6.0338:     11.6290:     10.5170:      1.1120:      0.0001:    YES   
*:          21307:CN(C)C1=CC=C(C=C1)C(=O)[CH](O)C2=CC=CC=C2                                                                                                     :      6.8333:      8.7080:     11.4009:     -2.6929:      0.0001:    YES   
*:          21339:CN(C)C1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1                                                                                                     :      8.2109:     12.0510:     12.9239:     -0.8729:      0.0001:    YES   
*:          21342:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2NC(C)=O                                                                                                     :      8.2090:     14.6860:     12.9218:      1.7642:      0.0001:    YES   
*:          21366:C1CN[CH]([CH](N1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                      :      5.5130:     10.8450:      9.9414:      0.9036:      0.0001:    YES   
*:          21379:CN(C)C1=CC=C(C=C1)N=C2C=C(C)C(=O)C=C2C                                                                                                        :      5.7034:      8.1390:     10.1518:     -2.0128:      0.0001:    YES   
*:          21408:CCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)CC3=CC=CC=C3                                                                                                   :     10.7916:     11.3740:     15.7769:     -4.4029:      0.0001:    YES   
*:          21414:CC1=CC=CC(=N1)NC(=O)OCCOC(=O)NC2=NC(=CC=C2)C                                                                                                  :     12.2914:     16.5470:     17.4350:     -0.8880:      0.0001:    YES   
*:          21415:CCOC1=C(OCC)C=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                            :      7.4474:     13.8830:     12.0798:      1.8032:      0.0001:    YES   
*:          21432:CC(C)(C)C1=CC=C(OC2=CC=CC=C2)C=C1                                                                                                             :      2.0776:      3.5170:      6.1434:     -2.6264:      0.0000:    YES   
*:          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   
*:          21449:O=C(CC1=CC=CC=C1)OC[CH]2C[CH]3C[CH]2C=C3                                                                                                      :      3.2745:      4.7540:      7.4666:     -2.7126:      0.0001:    YES   
*:          21516:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCN                                                                                                             :      5.0318:      9.6400:      9.4093:      0.2307:      0.0000:    YES   
*:          21529:CCOC1=C(O)C=CC(=C1)C[CH](N)C2=CC=CC=C2                                                                                                        :      5.7087:     12.2710:     10.1577:      2.1133:      0.0000:    YES   
*:          21530:COC1=C(OC)C=C(C[CH](N)C2=CC=CC=C2)C=C1                                                                                                        :      4.5389:      9.6400:      8.8644:      0.7756:      0.0000:    YES   
*:          21539:CCN(CC1=CC=C(C=C1)S(O)(=O)=O)C2=CC=CC(=C2)C                                                                                                   :      8.7298:     11.3250:     13.4976:     -2.1726:      0.0001:    YES   
*:          21554:CC1=CC(=C(N=NC2=C(C)C=C(N)C(=C2)C)C(=C1)C)S(O)(=O)=O                                                                                          :      9.8364:     14.4440:     14.7210:     -0.2770:      0.0001:    YES   
*:          21580:C1CCC(CC1)N2CC3=C(C2)C4=C(N3)C=CC=C4                                                                                                          :      5.1422:      9.4910:      9.5313:     -0.0403:      0.0001:    YES   
*:          21585:CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                     :      9.5840:     13.6700:     14.4419:     -0.7719:      0.0001:    YES   
*:          21597:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(N)C=CC=C2                                                                                                 :      7.9959:      9.6720:     12.6862:     -3.0142:      0.0001:    YES   
*:          21622:CC(C=CC1=CC=C(O1)[N+]([O-])=O)=NN2C[CH](CN3CCOCC3)OC2=O                                                                                       :     11.8787:     15.8480:     16.9788:     -1.1308:      0.0001:    YES   
*:          21660:O=C(CCN1CCCCC1)C=CC2=CC=CC=C2                                                                                                                 :      2.1549:      9.1000:      6.2288:      2.8712:      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   
*:          21670:CCN(CC)CCCOC(=O)C1=CC2=CC=CC=C2S1                                                                                                             :      4.5580:      8.5470:      8.8855:     -0.3385:      0.0001:    YES   
*:          21671:CCN(CC)CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                             :      5.3460:      9.0600:      9.7567:     -0.6967:      0.0001:    YES   
*:          21678:COC(=O)C1=CC(=CC(=C1)OC(C)=O)CN2CCCCC2                                                                                                        :      6.5942:      9.6270:     11.1366:     -1.5096:      0.0000:    YES   
*:          21704:CCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                  :     12.3240:     17.6350:     17.4711:      0.1639:      0.0001:    YES   
*:          21723:CCOC(=O)CNC(=O)CC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                         :     11.0484:     17.2490:     16.0609:      1.1881:      0.0001:    YES   
*:          21726:CCN(CC)CCCCNC(=O)C1=NOC2=C1C=CC(=C2)[N+]([O-])=O                                                                                              :      9.6352:     16.3950:     14.4985:      1.8965:      0.0001:    YES   
*:          21741:CC(=O)C1=CC2=C(C=C1O)C(C)(C)CCC2(C)C                                                                                                          :      3.0067:      5.4230:      7.1705:     -1.7475:      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   
*:          21754:CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC                                                                                                             :      4.0877:      5.9140:      8.3656:     -2.4516:      0.0000:    YES   
*:          21782:CCC(=O)C1(CCN(C)CC1)C2=CC=CC(=C2)OC                                                                                                           :      5.3155:      9.7930:      9.7230:      0.0700:      0.0000:    YES   
*:          21805:CCOC(=O)C1=C(OCCCN2CCOCC2)C=CC=C1                                                                                                             :      5.6974:     10.7880:     10.1451:      0.6429:      0.0000:    YES   
*:          21863:CCOC(=O)[CH](CS(=O)(=O)N(CC)CC)NC(=O)C1=CC=CC=C1                                                                                              :      9.8550:     13.0030:     14.7416:     -1.7386:      0.0001:    YES   
*:          21867:CC(C)(C)C1=CC(=C(O)C=C1)C2CCCCC2                                                                                                              :      2.4344:      5.5380:      6.5378:     -0.9998:      0.0000:    YES   
*:          21872:CCC1=CC2=C(C=C1O)C(C)(C)CCC2(C)C                                                                                                              :      1.7429:      5.6180:      5.7734:     -0.1554:      0.0000:    YES   
*:          21936:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)C                                                                                                                :      3.1573:      7.1900:      7.3369:     -0.1469:      0.0000:    YES   
*:          21954:CCCCCN1CCC2=C(C1)C=C(OC)C(=C2)OC                                                                                                              :      4.9463:      7.8070:      9.3148:     -1.5078:      0.0000:    YES   
*:          21965:C[CH]1CCCCN1CCCNC(=O)C2=CC=C(N)C=C2                                                                                                           :      7.5579:     14.6860:     12.2021:      2.4839:      0.0001:    YES   
*:          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   
*:          21991:CCOC[CH](CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                        :      6.7007:     12.5320:     11.2544:      1.2776:      0.0000:    YES   
*:          21995:CCCCSCN1CCN(CC1)C2=C(C)C=CC=C2                                                                                                                :      4.9759:      6.4950:      9.3476:     -2.8526:      0.0001:    YES   
*:          22006:CC(=O)[CH]1CC2=C(CCCC2(C)C)CC1(C)C                                                                                                            :      0.4190:      3.3280:      4.3097:     -0.9817:      0.0000:    YES   
*:          22028:CC(C)C1=CC(=C(O)C(=C1)CN(C)C)C(C)(C)C                                                                                                         :      4.4014:      8.8120:      8.7124:      0.0996:      0.0000:    YES   
*:          22030:CCCCC[CH](C)NC[CH](O)CC1=CC=CC=C1                                                                                                             :      3.5600:      9.3240:      7.7822:      1.5418:      0.0000:    YES   
*:          22048:CN(C)CC1=C(O)C(=CC(=C1)C(C)(C)C)CN(C)C                                                                                                        :      6.9488:     12.3630:     11.5286:      0.8344:      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   
*:          22065:CCCC(=O)O[CH]1CCCC[CH]1C2CCCCC2                                                                                                               :      1.3688:      2.8660:      5.3597:     -2.4937:      0.0000:    YES   
*:          22082:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2                                                                                                               :      3.3830:      6.4180:      7.5865:     -1.1685:      0.0000:    YES   
*:          22092:O=C(NCCCCCCCCCCNC(=O)N1CC1)N2CC2                                                                                                              :      9.0998:     18.4980:     13.9066:      4.5914:      0.0001:    YES   
*:          22098:CC(C)C(O)(C#CC(O)(C(C)C)C(C)C)C(C)C                                                                                                           :      3.1387:      6.3660:      7.3164:     -0.9504:      0.0001:    YES   
*:          22105:O=C1CCCCCCCCCCCCCCCO1                                                                                                                         :     -1.0580:      2.5110:      2.6768:     -0.1658:      0.0000:    YES   
*:          22119:CCCCCC(=O)OCCCCOC(=O)CCCCC                                                                                                                    :      2.4514:      5.0260:      6.5566:     -1.5306:      0.0000:    YES   
*:          22130:OC(=O)CCCCCCCCCC[CH]1CCCCN1                                                                                                                   :      1.6328:      8.6640:      5.6517:      3.0123:      0.0000:    YES   
*:          22149:CCCCCCCC[C](CC)(CCCC)C(O)=O                                                                                                                   :      0.5671:      4.5390:      4.4734:      0.0656:      0.0000:    YES   
*:          22235:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                       :      9.2414:     11.3980:     14.0632:     -2.6652:      0.0002:    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   
*:          22265:OC1=CC2=C(C=CC=C2)C=C1C(=O)NC3=CC(=CC=C3)[N+]([O-])=O                                                                                         :      7.9463:     13.2100:     12.6314:      0.5786:      0.0001:    YES   
*:          22271:OC(=O)[CH](CC1=CC(=CC=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                  :      9.2110:     14.8510:     14.0296:      0.8214:      0.0001:    YES   
*:          22295:O=C1[CH](C2=CC=CC=C2)C(=O)C(=O)[CH]1C3=CC=CC=C3                                                                                               :      4.1545:     12.5420:      8.4395:      4.1025:      0.0001:    YES   
*:          22353:C(C1=CC=CC=C1)C2=CC3=CC=CC=C3C=C2                                                                                                             :      2.0254:      4.3290:      6.0856:     -1.7566:      0.0001:    YES   
*:          22396:NC1=CC=C(C=C1)C(=O)NC2=C3C=CC(=CC3=CC(=C2)S(O)(=O)=O)S(O)(=O)=O                                                                               :     17.8657:     26.0360:     23.5976:      2.4384:      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   
*:          22403:O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3                                                                                                 :     14.3430:     17.0740:     19.7031:     -2.6291:      0.0003:    YES   
*:          22420:C[CH]1CCC2=CC3=C(SC4=CC=CC=C34)C=C2C1=O                                                                                                       :      3.7122:      7.8830:      7.9504:     -0.0674:      0.0001:    YES   
*:          22434:O=C(COC(=O)C1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                         :      2.9843:      8.4090:      7.1457:      1.2633:      0.0000:    YES   
*:          22443:COC1=CC=C(C=C1)C2=C(O)C(=O)C3=CC(=CC=C3O2)C                                                                                                   :      7.2593:      8.5350:     11.8719:     -3.3369:      0.0001:    YES   
*:          22459:CC1=CC=C(C=C1)[CH](O)C2=C3C=CC=CC3=CC=N2                                                                                                      :      4.7954:     11.6070:      9.1480:      2.4590:      0.0001:    YES   
*:          22510:CC1=CC2=C(C)C3=C(C=CC=C3)C(=C2C=C1)C                                                                                                          :      2.2945:      4.1610:      6.3832:     -2.2222:      0.0001:    YES   
*:          22515:CN(C)C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2                                                                                                         :      5.6545:      8.3590:     10.0977:     -1.7387:      0.0001:    YES   
*:          22516:C[N+]1=C2C=CC=CC2=C(C=CC3=CC=NC=C3)C=C1                                                                                                       :     10.0728:     15.3560:     14.9824:      0.3736:      0.0001:    YES   
*:          22539:C[CH]([CH](CC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O)[N+]([O-])=O                                                                           :      4.7310:     11.3790:      9.0768:      2.3022:      0.0001:    YES   
*:          22540:CC1=NC(=CC=C1)NC2=C(C)C(=O)N(C2=O)C3=NC(=CC=C3)C                                                                                              :     11.8299:     15.5990:     16.9249:     -1.3259:      0.0001:    YES   
*:          22545:O=CC=CC=CC=CC=CC=CC1=CC=CC=C1                                                                                                                 :      0.5486:      5.3900:      4.4530:      0.9370:      0.0000:    YES   
*:          22577:COC1=CC(=C(OC)C=C1)C=CC(=O)C2=C(O)C=CC=C2                                                                                                     :      6.6273:      9.9750:     11.1732:     -1.1982:      0.0000:    YES   
*:          22592:COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(OCO3)C=C2                                                                                                  :      7.6918:     12.3310:     12.3500:     -0.0190:      0.0001:    YES   
*:          22596:CC1=C(C[N+]2=CC=CC=C2)C3=C(C=CC=C3)C=C1                                                                                                       :      8.4105:     11.8830:     13.1446:     -1.2616:      0.0001:    YES   
*:          22602:C1CN(CCO1)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                         :      5.1035:      9.2450:      9.4886:     -0.2436:      0.0001:    YES   
*:          22607:O[CH](C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3                                                                                                     :     10.4522:     16.2400:     15.4018:      0.8382:      0.0001:    YES   
*:          22614:CCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                         :      6.5045:     10.5530:     11.0375:     -0.4845:      0.0001:    YES   
*:          22636:O=C(C1=CC=CC=C1)C(CCC#N)(CCC#N)CCC#N                                                                                                          :      6.5730:     14.4170:     11.1131:      3.3039:      0.0002:    YES   
*:          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   
*:          22671:CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C[CH](NC=O)C(O)=O)C=C2                                                                                        :     13.0021:     16.5930:     18.2207:     -1.6277:      0.0001:    YES   
*:          22684:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CC=C4)N=CN=C23                                                                                   :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    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   
*:          22695:CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C                                                                                                         :      2.1418:      5.9750:      6.2144:     -0.2394:      0.0000:    YES   
*:          22700:CC[CH](C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                        :      1.4852:      5.7540:      5.4884:      0.2656:      0.0000:    YES   
*:          22708:CCOC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                         :      2.3067:      5.6970:      6.3967:     -0.6997:      0.0000:    YES   
*:          22725:C[CH](COC1=CC=CC=C1)OC(=O)CC2=CC=CC=C2                                                                                                        :      3.6993:      6.9670:      7.9362:     -0.9692:      0.0000:    YES   
*:          22728:CO[CH]([CH](OC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                   :      4.6504:      7.7500:      8.9877:     -1.2377:      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   
*:          22782:CC(C)C1=CC(=C(C)C=C1O)N=CC2=CC=C(O)C=C2                                                                                                       :      5.5814:     11.6400:     10.0169:      1.6231:      0.0000:    YES   
*:          22885:CN(C)C1=CC=C(C=C1)C=NC2=NC3=C(N2C)C(=O)N(C)C(=O)N3C                                                                                           :     14.7853:     13.9830:     20.1921:     -6.2091:      0.0001:    YES   
*:          22889:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC3=NC4=C(N3C)C(=O)N(C)C(=O)N4C)C1=O                                                                               :     20.5289:     22.8730:     26.5419:     -3.6689:      0.0002:    YES   
*:          22892:CCCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                              :      3.0727:      7.2640:      7.2435:      0.0205:      0.0000:    YES   
*:          22898:COC1=CC=C(CC[C](C)(O)C2=CC=CC=C2)C=C1                                                                                                         :      3.2381:      8.6140:      7.4264:      1.1876:      0.0001:    YES   
*:          22905:COC(=O)CCC1=C(CC(=O)OC)C2=C(CC1)C=CC=C2                                                                                                       :      4.4843:      7.4100:      8.8040:     -1.3940:      0.0000:    YES   
*:          22926:COC1=CC(=CC=C1)[CH](C)CNCC2=CC=CC=C2                                                                                                          :      3.9846:      7.9470:      8.2516:     -0.3046:      0.0001:    YES   
*:          22935:CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                             :      3.4974:      8.4320:      7.7130:      0.7190:      0.0000:    YES   
*:          22956:OCCN(CCO)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                            :      5.2355:     12.2510:      9.6345:      2.6165:      0.0000:    YES   
*:          22964:CN(CC1=C(O)C(=CC=C1)C)CC2=C(O)C(=CC=C2)C                                                                                                      :      8.3893:     14.5030:     13.1211:      1.3819:      0.0001:    YES   
*:          22972:CC1=CC=C2N=C(C)C=C(NCCCCCC#N)C2=C1                                                                                                            :      5.4441:     12.0770:      9.8651:      2.2119:      0.0001:    YES   
*:          22983:CC(C)CN1C=NC2=C1N=C(N)N=C2SCCC3=CC=CC=C3                                                                                                      :      8.3274:      8.8210:     13.0527:     -4.2317:      0.0001:    YES   
*:          22992:CN[CH](CC1=CC=CC=C1)C2=CC=C(C=C2)N(C)C                                                                                                        :      5.2950:      8.6400:      9.7003:     -1.0603:      0.0001:    YES   
*:          23014:CC(C)NC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC(C)C                                                                                                  :     11.3163:     14.3270:     16.3570:     -2.0300:      0.0001:    YES   
*:          23024:COC1=CC=C(C=CC(=O)OCC2CCCCC2)C=C1                                                                                                             :      3.2546:      6.2280:      7.4446:     -1.2166:      0.0000:    YES   
*:          23055:CCOC(=O)C(CC1=C(C)C=CC=C1)(NC(C)=O)C(=O)OCC                                                                                                   :      7.7215:     12.2370:     12.3829:     -0.1459:      0.0000:    YES   
*:          23077:CCN(CC)CCC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                       :      5.6851:     10.2150:     10.1316:      0.0834:      0.0001:    YES   
*:          23078:CCN(CC)CCCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                          :      6.0451:     10.2150:     10.5296:     -0.3146:      0.0001:    YES   
*:          23087:C[CH]1CCCCCN1CCCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                               :      4.2989:      9.6620:      8.5991:      1.0629:      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   
*:          23147:CC1=CC=CC(=C1)N2CCN(CCCOCCC#N)CC2                                                                                                             :      6.9767:     12.5060:     11.5595:      0.9465:      0.0001:    YES   
*:          23154:NC1=C2N=CN([CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)C2=NC=N1                                                      :     25.7679:     30.6060:     32.3337:     -1.7277:      0.0003:    YES   
*:          23157:CCN(CC)CCCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                  :     13.9063:     17.9070:     19.2204:     -1.3134:      0.0001:    YES   
*:          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   
*:          23223:COC1=CC=C(CC[C]2(C)O[CH](C)CC(C)(C)O2)C=C1                                                                                                    :      3.8866:      6.1110:      8.1432:     -2.0322:      0.0001:    YES   
*:          23256:CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N2CCCCC2                                                                                                      :     10.7751:     17.8010:     15.7587:      2.0423:      0.0001:    YES   
*:          23262:CCN(CC)C1=CC=CC(=C1)C(=O)OCCNCC(C)C                                                                                                           :      7.4311:      9.1660:     12.0618:     -2.8958:      0.0000:    YES   
*:          23271:CCN(CC)C[CH](OC(=O)C1=CC=C(N)C=C1)[CH](COC)OC                                                                                                 :      8.6064:     14.4630:     13.3612:      1.1018:      0.0001:    YES   
*:          23291:CCCCCC[CH](C)C1=CC=C(O)C(=C1)CN(C)C                                                                                                           :      4.0327:      8.6090:      8.3048:      0.3042:      0.0000:    YES   
*:          23293:CC(C)C1=C(OCCCN(C)C)C(=CC=C1)C(C)C                                                                                                            :      3.1374:      5.9790:      7.3150:     -1.3360:      0.0000:    YES   
*:          23325:O=C(CCCCCC1CCCCC1)OC[CH]2CCCO2                                                                                                                :      1.2471:      5.6990:      5.2252:      0.4738:      0.0000:    YES   
*:          23341:CC(C)C(=O)OC1(CCCCC1)C[CH]2CCCCN2C                                                                                                            :      3.8301:      6.2960:      8.0808:     -1.7848:      0.0000:    YES   
*:          23346:CCOC(=O)C1=C(C)N(CNC(C)C)C(=C1C)CNC(C)C                                                                                                       :      8.5020:     12.4520:     13.2458:     -0.7938:      0.0000:    YES   
*:          23351:CCN(CC)CCNC1=NC(=C2C=NNC2=N1)NCCN(CC)CC                                                                                                       :     15.2823:     18.2510:     20.7416:     -2.4906:      0.0001:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                    :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23435:O=C1C=CC(=O)N1C2=C3C=CC=C(N4C(=O)C=CC4=O)C3=CC=C2                                                                                             :     10.6747:     16.9140:     15.6477:      1.2663:      0.0001:    YES   
*:          23460:[O-][N+](=O)C1=CC(=C(NN2C3=C(C=CC=C3)C4=CC=CC=C24)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                             :     11.1112:     11.5450:     16.1303:     -4.5853:      0.0002:    YES   
*:          23462:C1=CC2=CC3=C(C=C2C=C1)C4=C(C=CC=C4)C=C3                                                                                                       :      3.3587:      5.3000:      7.5596:     -2.2596:      0.0001:    YES   
*:          23465:O=C1C=CC(C=C1)=NC2=CC3=C(NC4=CC=CC=C34)C=C2                                                                                                   :      7.0681:     11.0130:     11.6605:     -0.6475:      0.0001:    YES   
*:          23488:CC(=O)OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(OC(C)=O)C=C1                                                                                            :      9.5425:     12.3370:     14.3961:     -2.0591:      0.0001:    YES   
*:          23504:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CS4                                                                                                       :      4.8279:      5.7800:      9.1839:     -3.4039:      0.0001:    YES   
*:          23517:COC1=CC2=C(SC3=NC4=CC=CC=C4S3)C=C(C)N=C2C=C1                                                                                                  :      7.1965:     13.7400:     11.8025:      1.9375:      0.0002:    YES   
*:          23528:COC1=CC(=CC=C1O)C2=NC3=C(S2)N=C(S3)C4=CC=C(O)C(=C4)OC                                                                                         :     12.2666:     22.2260:     17.4076:      4.8184:      0.0002:    YES   
*:          23540:CC1=C(N=CS1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                    :      6.3072:     10.9000:     10.8194:      0.0806:      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   
*:          23561:OC1=C(C=C(O)C(=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                     :      5.5961:     12.4630:     10.0332:      2.4298:      0.0001:    YES   
*:          23575:C1=CC=[N+](C=C1)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                   :      9.3729:     12.4660:     14.2085:     -1.7425:      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   
*:          23586:CC1=CC(=C(C=C1)C2=CC(=C3C=CC=CC3=N2)C(O)=O)C                                                                                                  :      6.3970:     11.8860:     10.9186:      0.9674:      0.0001:    YES   
*:          23587:COC(=O)C1=C2C=CC=CC2=NC(=C1C)C3=CC=CC=C3                                                                                                      :      5.2038:      9.4250:      9.5995:     -0.1745:      0.0001:    YES   
*:          23591:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                     :      5.8336:      8.8760:     10.2958:     -1.4198:      0.0001:    YES   
*:          23632:O=C(N1CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CC4                                                                                                :      7.9790:     12.3010:     12.6676:     -0.3666:      0.0001:    YES   
*:          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   
*:          23648:C[CH]1NC2=C(C=CC3=NC=CC=C23)C(=O)N1NC4=CC=CC=C4                                                                                               :     10.1858:     15.8100:     15.1073:      0.7027:      0.0001:    YES   
*:          23655:CN1N=CC2=C1N=C(NC3=CC=CC=C3)N=C2NC4=CC=CC=C4                                                                                                  :     11.0991:     12.2500:     16.1169:     -3.8669:      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   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                           :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    YES   
*:          23672:CC1(C)OC(=O)C2([CH]1O)C3=C(C=CC=C3)C4=CC=CC=C24                                                                                               :      5.9790:     10.8240:     10.4565:      0.3675:      0.0001:    YES   
*:          23698:CC1=CC=C[N+](=C1)CC(=O)C2=C3C=CC=CC3=CC=C2                                                                                                    :      9.7496:     14.6660:     14.6250:      0.0410:      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   
*:          23719:COC1=CC=C(C=C1)[CH](N)C2=C3C=CC=CC3=CC=C2O                                                                                                    :      6.1735:     13.5270:     10.6715:      2.8555:      0.0001:    YES   
*:          23734:CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=CC=C3)C=C2                                                                                                    :      6.6173:      7.6420:     11.1621:     -3.5201:      0.0001:    YES   
*:          23766:CCCCOC(=O)C1=CC=C(OC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                       :      9.1276:     12.3190:     13.9374:     -1.6184:      0.0001:    YES   
*:          23768:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3                                                                                                      :      9.2638:     10.0780:     14.0879:     -4.0099:      0.0002:    YES   
*:          23769:C(CCC1=NC2=CC=CC=C2N1)CC3=NC4=CC=CC=C4N3                                                                                                      :      8.7638:     11.2840:     13.5351:     -2.2511:      0.0002:    YES   
*:          23783:CC1=CC2=C(C=C1C)N(CCOC(=O)CCC(O)=O)C3=NC(=O)NC(=O)C3=N2                                                                                       :     14.9817:     17.6950:     20.4093:     -2.7143:      0.0001:    YES   
*:          23803:O[C]1(CC(=O)CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                    :      3.0057:     10.9140:      7.1694:      3.7446:      0.0001:    YES   
*:          23809:CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                    :      3.4244:      8.9910:      7.6323:      1.3587:      0.0001:    YES   
*:          23818:O=CO[CH](CCCC1=CC=CC=C1)C2=CC3=C(OCO3)C=C2                                                                                                    :      5.2290:      8.3720:      9.6273:     -1.2553:      0.0001:    YES   
*:          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   
*:          23861:CCCCN1C(=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1C)C                                                                                                    :      5.7871:      9.4880:     10.2444:     -0.7564:      0.0001:    YES   
*:          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   
*:          23908:O=C(NCCCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                        :      7.4290:     11.9240:     12.0595:     -0.1355:      0.0001:    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   
*:          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   
*:          23959:CCOC1=CC=C(C=C1)C=CC2=CC=C(OCC)C=C2                                                                                                           :      2.6485:      6.1170:      6.7745:     -0.6575:      0.0000:    YES   
*:          23969:COC(=O)CCC1=CC(=C(OC)C=C1)OCC2=CC=CC=C2                                                                                                       :      5.2855:      8.2750:      9.6898:     -1.4148:      0.0000:    YES   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                          :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23989:CCN(CC)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                         :      4.0248:      9.2080:      8.2960:      0.9120:      0.0000:    YES   
*:          24037:COC1=C2O[CH]3C(=O)CC[C]4(O)[CH]5CC(=C2[C]34CCN5C)C=C1                                                                                         :      8.9404:     13.9750:     13.7304:      0.2446:      0.0004:    YES   
*:          24054:O=C(NCN1CCOCC1)NC2=CC(=CC=C2)C3=CC=CC=C3                                                                                                      :      9.3478:     13.4380:     14.1809:     -0.7429:      0.0001:    YES   
*:          24071:C1CCN(C1)CC[CH](C2=CC=CC=C2)C3=CC=CC=N3                                                                                                       :      3.9122:      9.3700:      8.1716:      1.1984:      0.0001:    YES   
*:          24132:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CC[CH]2O                                                                                               :      5.2736:     10.4230:      9.6766:      0.7464:      0.0002:    YES   
*:          24148:CCOC(=O)[C]1(CCCCC1=O)CC(=O)OCC2=CC=CC=C2                                                                                                     :      5.1990:     10.3850:      9.5942:      0.7908:      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   
*:          24177:CCN(CC)CCOC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                            :      3.3514:      7.5470:      7.5515:     -0.0045:      0.0000:    YES   
*:          24219:COC1=C(OC)C=C(C[CH](N)C2=CC=C(OC)C(=C2)OC)C=C1                                                                                                :      7.3477:     12.0950:     11.9696:      0.1254:      0.0001:    YES   
*:          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   
*:          24283:CC(C)=CCCC(C)=CCOC(=O)CC1=CC=CC=C1                                                                                                            :      1.0434:      3.7100:      5.0000:     -1.2900:      0.0000:    YES   
*:          24308:CCCC[CH](CC)CN1C(=O)C=C(C)C2=C1C=CC=C2                                                                                                        :      2.3918:      6.8120:      6.4908:      0.3212:      0.0000:    YES   
*:          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   
*:          24324:COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3                                                                                                        :      7.0094:     13.7640:     11.5956:      2.1684:      0.0001:    YES   
*:          24333:COC1=CC(=C2N=CC=C(C)C2=C1)NC(=O)CCN(CCO)CCO                                                                                                   :     10.0403:     22.0970:     14.9464:      7.1506:      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   
*:          24382:C[C]12CC[CH]3[CH](C[CH](O)C4=CC(=O)CC[CH]34)[CH]1CC[CH]2O                                                                                     :      5.1768:     10.0120:      9.5696:      0.4424:      0.0002:    YES   
*:          24405:CCCC[CH](CC)CNC(=O)C=CC1=CC=C(OC)C=C1                                                                                                         :      4.3397:      9.6040:      8.6442:      0.9598:      0.0000:    YES   
*:          24409:CCN(CC)C(=O)C1=CC(=C(OCC=C)C(=C1)CC)CC                                                                                                        :      4.6800:      8.5030:      9.0204:     -0.5174:      0.0000:    YES   
*:          24410:CC(C)C1=CC(=C(C=C1)C(C)C)C(=O)CN2CCOCC2                                                                                                       :      3.2690:      8.5990:      7.4605:      1.1385:      0.0000:    YES   
*:          24436:CCN(CC)CCCNC1=C2N=C(OC)C=CC2=CC(=C1)OC                                                                                                        :      9.3541:     13.5800:     14.1877:     -0.6077:      0.0001:    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   
*:          24472:CCCCC1(CC)COC(C)(CC2=CC=CC=C2)OC1                                                                                                             :      1.3779:      4.6360:      5.3698:     -0.7338:      0.0000:    YES   
*:          24487:CCCCCCCCCCOC(=O)C1=CC=C(OC)C=C1                                                                                                               :      1.9344:      4.5800:      5.9851:     -1.4051:      0.0000:    YES   
*:          24488:CCCCC[CH](CCC)COC(=O)COC1=CC=CC=C1                                                                                                            :      0.8212:      4.1620:      4.7544:     -0.5924:      0.0000:    YES   
*:          24491:CCCCCCCCCCCC(=O)OC1=CC=C(O)C=C1                                                                                                               :      3.8844:      6.9390:      8.1409:     -1.2019:      0.0000:    YES   
*:          24499:CCOCCOCCO[CH](C)O[CH](C)CC1=CC2=C(OCO2)C=C1                                                                                                   :      6.6118:     11.4490:     11.1560:      0.2930:      0.0001:    YES   
*:          24510:CCCCN(CCCC)C(=O)C[C](C)(O)C1=CC=CC=C1                                                                                                         :      4.6636:     11.8120:      9.0022:      2.8098:      0.0000:    YES   
*:          24512:CCN(CC)CCOC(=O)C1=C(C)C(=C(C)C(=C1C)C)C                                                                                                       :      3.2620:      7.1810:      7.4527:     -0.2717:      0.0000:    YES   
*:          24524:CC(C)COC(=O)C1=CC=C(NC(=O)CNCCCN(C)C)C=C1                                                                                                     :      9.5237:     15.4370:     14.3753:      1.0617:      0.0000:    YES   
*:          24562:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C                                                                                                        :      3.9153:      8.5650:      8.1750:      0.3900:      0.0000:    YES   
*:          24563:CCN(CC)CCOC1=C(C=CC=C1C(C)C)C(C)C                                                                                                             :      1.8825:      5.8540:      5.9276:     -0.0736:      0.0000:    YES   
*:          24575:CCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                           :      6.7309:     15.8040:     11.2878:      4.5162:      0.0000:    YES   
*:          24584:O=C(CCCCCC1CCCCC1)OC2CCCCC2                                                                                                                   :      0.4125:      2.6220:      4.3025:     -1.6805:      0.0000:    YES   
*:          24607:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2(C)C                                                                                                           :      3.4351:      6.1730:      7.6441:     -1.4711:      0.0000:    YES   
*:          24627:C[CH]1C[CH](CC(C)(C)C1)N(N=O)[CH]2C[CH](C)CC(C)(C)C2                                                                                          :      1.9449:      4.4290:      5.9967:     -1.5677:      0.0001:    YES   
*:          24647:CCCCCCC(=O)C[CH](O)[CH](O)CCCCCCCC(O)=O                                                                                                       :      6.6018:     13.5850:     11.1450:      2.4400:      0.0000:    YES   
*:          24665:C(CCCCCN1CCOCC1)CCCCN2CCOCC2                                                                                                                  :      3.5625:     10.9630:      7.7850:      3.1780:      0.0000:    YES   
*:          24686:CCCCCCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                 :      2.8217:      5.1000:      6.9659:     -1.8659:      0.0000:    YES   
*:          24687:CCCCCC[CH](O)CCCCCCCCCCC(O)=O                                                                                                                 :      2.8217:      8.7300:      6.9659:      1.7641:      0.0000:    YES   
*:          24733:CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C4=C(C=CC=C4)C=C3                                                                                               :      5.2905:      9.4660:      9.6953:     -0.2293:      0.0001:    YES   
*:          24739:OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC4=C1C=CC=C4                                                                                           :     11.5626:     12.8660:     16.6293:     -3.7633:      0.0001:    YES   
*:          24745:O=C1C2=C(C=CC=C2)N(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                   :      5.2562:      8.0530:      9.6574:     -1.6044:      0.0001:    YES   
*:          24821:C(C1=C2C=CC=CC2=NC=C1)[N+]3=CC4=C(C=CC=C4)C=C3                                                                                                :     11.2241:     15.8210:     16.2551:     -0.4341:      0.0001:    YES   
*:          24851:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)SCC4=C(C=CC=C4)[N+]([O-])=O                                                                                 :     11.4170:     12.8100:     16.4684:     -3.6584:      0.0002:    YES   
*:          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   
*:          24868:COC(=O)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)C(O)=O                                                                                   :     11.0533:     13.7140:     16.0663:     -2.3523:      0.0001:    YES   
*:          24870:SC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                       :      2.8816:      5.8630:      7.0322:     -1.1692:      0.0001:    YES   
*:          24882:O=C1[CH](CCC2=C1C=CC3=C2C=CC=C3)[N+]4=CC=CC=C4                                                                                                :      9.7157:     14.9000:     14.5875:      0.3125:      0.0001:    YES   
*:          24892:CCOC(=O)C1=C2C=C(C)C=CC2=NC(=C1)C3=CC=CC=C3                                                                                                   :      5.1046:      9.3020:      9.4898:     -0.1878:      0.0001:    YES   
*:          24914:NC1=CC=C(C=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3                                                                                                :      7.5782:     12.2200:     12.2245:     -0.0045:      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   
*:          24949:COC1=C(OC(=O)C=CC2=CC=CC=C2)C=CC(=C1)CC=C                                                                                                     :      4.5353:      6.8830:      8.8604:     -1.9774:      0.0000:    YES   
*:          24982:CN(CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                        :      9.4473:     15.6520:     14.2908:      1.3612:      0.0001:    YES   
*:          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   
*:          24995:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3C                                                                                                     :      9.3565:      8.7500:     14.1904:     -5.4404:      0.0002:    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   
*:          25071:NC(=O)CCN(CCC(N)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                :     10.2538:     15.7670:     15.1824:      0.5846:      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   
*:          25157:O[CH](CN1CCOCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                     :      5.1869:     12.9790:      9.5808:      3.3982:      0.0001:    YES   
*:          25176:CCOC(=O)CCC1=C(NC2=C1C(=CC=C2)C(=O)OCC)C(=O)OCC                                                                                               :      9.9532:     12.5230:     14.8501:     -2.3271:      0.0001:    YES   
*:          25177:CCOC(=O)[CH](C#N)[CH](C(C(=O)OCC)C(=O)OCC)C1=CC=CC=C1                                                                                         :      8.3600:     12.8630:     13.0887:     -0.2257:      0.0001:    YES   
*:          25195:C[CH]1CN(CCN1)CC(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                   :      8.0605:     14.6930:     12.7577:      1.9353:      0.0001:    YES   
*:          25206:CCOC1=CC=C(NC(=O)NC2=CC(=CC=C2C)C(C)C)C=C1                                                                                                    :      7.0812:     10.7280:     11.6750:     -0.9470:      0.0001:    YES   
*:          25210:CCOC(=O)C1=C(C)NC(=C1C)C=C2N=C(C)C(=C2C)C(=O)OCC                                                                                              :      7.8542:     10.7400:     12.5296:     -1.7896:      0.0001:    YES   
*:          25234:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(C)C=C2                                                                                                  :      2.3873:      6.6440:      6.4858:      0.1582:      0.0001:    YES   
*:          25236:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3C=C2)O                                                                                         :      4.6677:     10.7800:      9.0068:      1.7732:      0.0002:    YES   
*:          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   
*:          25251:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                      :      4.4775:     12.2000:      8.7966:      3.4034:      0.0002:    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   
*:          25311:CCOC(=O)C1=C(C)C(=C(C)N1)CC2=C(C)NC(=C2C)C(=O)OCC                                                                                             :      8.9012:     12.8300:     13.6871:     -0.8571:      0.0001:    YES   
*:          25312:CCOC(=O)C1=C(C)NC(=C1C)CC2=C(C)C(=C(C)N2)C(=O)OCC                                                                                             :      8.6560:     12.8300:     13.4160:     -0.5860:      0.0001:    YES   
*:          25320:CC(C)(C)C1=C(O)C(=CC(=C1)CC2=CC=CS2)C(C)(C)C                                                                                                  :      3.2515:      6.7420:      7.4411:     -0.6991:      0.0001:    YES   
*:          25323:CC(C)=C[CH]1[CH](C(=O)SCC2=C(C)C=CC(=C2)C)C1(C)C                                                                                              :      1.2623:      4.5670:      5.2420:     -0.6750:      0.0001:    YES   
*:          25349:CC1=CC(=C(C[N+](C)(C)CC2=CC=CC=C2)C(=C1)C)C                                                                                                   :      7.1612:     14.6360:     11.7634:      2.8726:      0.0000:    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   
*:          25412:CCCCCCC(C(=O)OCC)(C(=O)OCC)C1=CC=CC=C1                                                                                                        :      4.1414:      6.4880:      8.4250:     -1.9370:      0.0000:    YES   
*:          25414:CCCCCCC1CCN(CC1)CC(=O)C2=CC=CC=C2                                                                                                             :      2.8340:      6.2610:      6.9796:     -0.7186:      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   
*:          25441:COC1=CC(=C2N=CC=CC2=C1)NCCN(CC(C)C)C(C)C                                                                                                      :      6.2437:     13.0670:     10.7491:      2.3179:      0.0001:    YES   
*:          25445:CCCNCCCCCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                            :      8.1252:     13.2850:     12.8291:      0.4559:      0.0001:    YES   
*:          25451:CCCN(CCC)C[CH](O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                    :     10.0448:     17.5030:     14.9514:      2.5516:      0.0001:    YES   
*:          25455:CCCCCCCCCCCCN1C=NC2=C1C=CC=C2                                                                                                                 :      2.4181:      3.7520:      6.5198:     -2.7678:      0.0000:    YES   
*:          25458:CCN(CC)CCNC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                          :      5.7937:     11.3790:     10.2517:      1.1273:      0.0001:    YES   
*:          25477:CCCCCCCCCC1=CC=C(OC(=O)CCC)C=C1                                                                                                               :      1.1981:      2.9140:      5.1710:     -2.2570:      0.0000:    YES   
*:          25504:CCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)O                                                                                                          :      5.2649:      6.4530:      9.6670:     -3.2140:      0.0000:    YES   
*:          25535:C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1C[CH](O)C2                                                                                     :      3.6879:      6.2150:      7.9236:     -1.7086:      0.0002:    YES   
*:          25536:CC[CH]1C[CH](C(C)=C)C(=C1C)CC[CH](C)OC(=O)C(C)C                                                                                               :      0.5843:      2.1100:      4.4924:     -2.3824:      0.0000:    YES   
*:          25554:CCCCNC1=CC=C(C=C1)C(=O)NCCSCCN(CC)CC                                                                                                          :      9.1366:     15.8390:     13.9473:      1.8917:      0.0001:    YES   
*:          25559:CC[N+](CC)(CCC#CC[N+](CC)(CC)CC#C)CC#C                                                                                                        :     11.7164:     19.5690:     16.7994:      2.7696:      0.0002:    YES   
*:          25587:CCOC(=O)C(CCC(C)(C)C)(CCC(C)(C)C)C(=O)OCC                                                                                                     :      2.1807:      4.6580:      6.2574:     -1.5994:      0.0000:    YES   
*:          25594:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NCCCC                                                                                                            :      4.7487:      7.6600:      9.0964:     -1.4364:      0.0000:    YES   
*:          25596:CCCCCCCCCCCC[CH]1CCC[CH](C)C1                                                                                                                 :     -3.0106:     -0.0040:      0.5182:     -0.5222:      0.0000:    YES   
*:          25600:CCCCCCCCCCCC1=NC(C)(C)CN1C[CH](C)O                                                                                                            :      3.0340:      8.5650:      7.2007:      1.3643:      0.0000:    YES   
*:          25604:CCCCCCCCCCCCCCCCCCOC=O                                                                                                                        :     -1.6467:      1.5270:      2.0260:     -0.4990:      0.0000:    YES   
*:          25653:O=C1N(CC#CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4                                                                                           :     10.0374:     18.2010:     14.9432:      3.2578:      0.0002:    YES   
*:          25658:OC1=C2C=CC3=CC=CC4=CC=C(C5=C1C=CC=C5)C2=C34                                                                                                   :      4.6226:     10.0740:      8.9570:      1.1170:      0.0002:    YES   
*:          25726:OC1=CC=C2C=CC=CC2=C1N=NC3=CC4=C(C=C(C=C4C=C3)S(O)(=O)=O)S(O)(=O)=O                                                                            :     15.4408:     23.4980:     20.9168:      2.5812:      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   
*:          25747:OC(=O)CC1=C2C=C3C=CC4=C(C=CC=C4)C3=CC2=CC=C1                                                                                                  :      4.8803:     10.3860:      9.2418:      1.1442:      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   
*:          25765:OC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(=O)C3=CC=C(O)C=C3                                                                                           :      7.8315:     17.1200:     12.5045:      4.6155:      0.0001:    YES   
*:          25798:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC4=C(C=CC=C4)C=C3                                                                                             :     11.4790:     16.1020:     16.5369:     -0.4349:      0.0001:    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   
*:          25851:CN1C2=C(C=CC=C2)C(O)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                 :      7.1320:     10.5900:     11.7312:     -1.1412:      0.0001:    YES   
*:          25855:O[C](CC1=CC=CC=N1)(C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                               :      5.1376:     10.7620:      9.5263:      1.2357:      0.0001:    YES   
*:          25860:CC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                          :      9.9677:      9.1790:     14.8661:     -5.6871:      0.0002:    YES   
*:          25863:COC(=O)CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(C=CC=C3)C2=O                                                                                          :      8.3486:     12.6820:     13.0761:     -0.3941:      0.0001:    YES   
*:          25892:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=C(O)C=C(O)C=C3)C                                                                                         :     11.7862:     15.2770:     16.8765:     -1.5995:      0.0001:    YES   
*:          25908:NC1=NC=CC(=N1)NC2=CC=C(OC3=CC=C(NC4=CC=NC(=N4)N)C=C3)C=C2                                                                                     :     18.5686:     21.2350:     24.3747:     -3.1397:      0.0002:    YES   
*:          25922:O[CH](C1=CC=CC=C1)C2=C(C=CC=C2)[CH](O)C3=CC=CC=C3                                                                                             :      6.0883:     10.2430:     10.5773:     -0.3343:      0.0001:    YES   
*:          25938:OCC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)OC[CH](O)[CH](O)[CH](O)C=O                                                                              :     14.3274:     17.4670:     19.6859:     -2.2189:      0.0001:    YES   
*:          25939:COC(=O)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)C(=O)OC                                                                                  :     10.7346:     11.2100:     15.7139:     -4.5039:      0.0001:    YES   
*:          25949:O=C(C1=CC=CC=C1)C2=C[N+](=CC=C2)CCC3=CC=CC=C3                                                                                                 :      9.0113:     14.2360:     13.8088:      0.4272:      0.0001:    YES   
*:          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   
*:          25977:CC(=O)CC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CC(C)=O)C=C2                                                                                          :     10.0714:     18.4100:     14.9807:      3.4293:      0.0001:    YES   
*:          26001:CCOC(=O)[CH]([CH](OC(C)=O)C1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                      :      8.2201:     11.2540:     12.9341:     -1.6801:      0.0001:    YES   
*:          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   
*:          26052:CC(=NNC(=O)CSCC(=O)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                             :      9.6135:     14.6270:     14.4745:      0.1525:      0.0001:    YES   
*:          26067:O=C(CCCCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                        :      1.6765:      8.2680:      5.7000:      2.5680:      0.0000:    YES   
*:          26122:CCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                     :      6.6567:      9.6350:     11.2057:     -1.5707:      0.0001:    YES   
*:          26152:C[N+]1(C)CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                             :     11.7485:     21.5920:     16.8348:      4.7572:      0.0001:    YES   
*:          26156:CN(C(=O)CCCCC(=O)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                  :      7.1783:      9.0940:     11.7824:     -2.6884:      0.0001:    YES   
*:          26171:CC1=CC=CC(=C1C)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)C                                                                                              :     10.1127:     10.6950:     15.0264:     -4.3314:      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   
*:          26238:O[CH]([CH](NC1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                  :      5.0506:     11.0190:      9.4301:      1.5889:      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   
*:          26246:CCCCN(CCO)[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                   :      5.3326:     12.0510:      9.7418:      2.3092:      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   
*:          26265:CCN(CC)CCCOC(=O)C1=CC2=CC=CC(=C2OC1=O)CC=C                                                                                                    :      6.8993:     10.6350:     11.4739:     -0.8389:      0.0001:    YES   
*:          26275:C[CH](N1CCN(CC1)[CH](C)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                :      4.8704:      9.9140:      9.2309:      0.6831:      0.0001:    YES   
*:          26286:CN(C)C1=CC=C(C=C1)C(C)(C(C)=O)C2=CC=C(C=C2)N(C)C                                                                                              :      6.2561:      9.9670:     10.7629:     -0.7959:      0.0001:    YES   
*:          26292:CCC1C(O)N2C3CC1C4C(O)C5(CC24)C3N(C)C6=CC=CC=C56                                                                                               :     11.2194:     12.5730:     16.2499:     -3.6769:      0.0003:    YES   
*:          26298:CCN(CC)C1=CC=C(NC(=O)C2=CC(=C(OC)C(=C2)OC)OC)C=C1                                                                                             :     10.8673:     14.1490:     15.8607:     -1.7117:      0.0001:    YES   
*:          26304:OC1=C(C=CC=C1)C=NCCNCCNCCN=CC2=C(O)C=CC=C2                                                                                                    :     11.9712:     20.5700:     17.0811:      3.4889:      0.0001:    YES   
*:          26326:CCCC1=C(O)C=C(CSCC2=CC=C(C(C)C)C(=C2)O)C=C1                                                                                                   :      5.8504:     12.6780:     10.3143:      2.3637:      0.0001:    YES   
*:          26349:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(N=C=O)[CH]3CC2                                                                                            :      2.1451:      3.5210:      6.2180:     -2.6970:      0.0001:    YES   
*:          26374:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)N4CCCCC4                                                                                               :      8.9383:     15.8510:     13.7281:      2.1229:      0.0001:    YES   
*:          26379:CCCCNC1=CC=C(C=C1)C2=CC=C(NCCCC)C=C2                                                                                                          :      5.3819:      8.8660:      9.7964:     -0.9304:      0.0000:    YES   
*:          26392:CC(C)NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C=C1                                                                                  :     10.0001:     12.7750:     14.9020:     -2.1270:      0.0001:    YES   
*:          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   
*:          26452:C[CH](CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C)C(C)=O                                                                                                  :     -0.2982:      4.6400:      3.5168:      1.1232:      0.0000:    YES   
*:          26456:O=C(CCCCCC1CCCCC1)OCCC2=CC=CC=C2                                                                                                              :      0.8749:      3.8510:      4.8137:     -0.9627:      0.0000:    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   
*:          26511:CCCOC1=CC(=C(C(=O)OCCCN2CCC[CH]2C)C(=C1)C)C                                                                                                   :      5.0960:      8.4010:      9.4804:     -1.0794:      0.0001:    YES   
*:          26520:CCC(C)(C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                       :      7.6694:     13.1620:     12.3253:      0.8367:      0.0001:    YES   
*:          26537:C[CH](N1CCN(C)CC1)[C](O)(C2CCCCC2)C3=CC=CC=C3                                                                                                 :      6.6499:     12.8760:     11.1982:      1.6778:      0.0001:    YES   
*:          26542:CCCCOC(=O)C1=CC=C(NC(=O)CCCCN(CC)CC)C=C1                                                                                                      :      6.3772:     12.7210:     10.8967:      1.8243:      0.0000:    YES   
*:          26556:CCCCCCCCCCCCC1=CC=C(C=C1)C(C)=O                                                                                                               :     -0.8053:      3.6130:      2.9563:      0.6567:      0.0000:    YES   
*:          26572:CCCCCCCCCCC[CH]1OC[CH](O1)C2=CC=CC=C2                                                                                                         :      1.0691:      4.3910:      5.0284:     -0.6374:      0.0000:    YES   
*:          26595:C[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)C1                                                                                   :      1.0925:      4.6540:      5.0543:     -0.4003:      0.0002:    YES   
*:          26623:O=C(CCCCCCCCC(=O)N1CCCCC1)N2CCCCC2                                                                                                            :      3.0553:      9.3150:      7.2242:      2.0908:      0.0000:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                     :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26649:CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1                                                                                                               :      0.9405:      4.5470:      4.8863:     -0.3393:      0.0001:    YES   
*:          26663:CC1CCC(CC1)CCN(C)CCC2CCCCCCC2                                                                                                                 :      0.6112:      3.0570:      4.5222:     -1.4652:      0.0000:    YES   
*:          26676:CCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                     :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26677:CCCCCCCCCCCCCCCCCCOC(C)=O                                                                                                                     :     -1.7641:      1.6640:      1.8962:     -0.2322:      0.0000:    YES   
*:          26696:CCCCCCCCCCCCCCCCNC(=O)NCCC                                                                                                                    :      3.9082:      6.6640:      8.1672:     -1.5032:      0.0000:    YES   
*:          26702:CCCCCCCCCCCCCCCCCCN(C)C                                                                                                                       :     -0.3269:      2.3460:      3.4851:     -1.1391:      0.0000:    YES   
*:          26720:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=O)C5=C1C=CC=C5                                                                                          :      7.9813:     10.8390:     12.6701:     -1.8311:      0.0002:    YES   
*:          26749:CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1                                                                                          :      9.8885:     13.0480:     14.7786:     -1.7306:      0.0001:    YES   
*:          26837:OC(C(=O)NN=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                              :      6.8593:     11.6090:     11.4297:      0.1793:      0.0001:    YES   
*:          26863:OC1=C(C=CC=C1)C2SC(SC(S2)C3=C(O)C=CC=C3)C4=C(O)C=CC=C4                                                                                        :      9.0622:     22.7540:     13.8651:      8.8889:      0.0002:    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   
*:          26881:CN(C1=CC2=C(C=C1)C3=CC=CC=C3C2)S(=O)(=O)C4=CC=C(C)C=C4                                                                                        :      7.8823:      6.7850:     12.5607:     -5.7757:      0.0001:    YES   
*:          26893:CN(C)C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=NC=C3                                                                                                 :      5.7751:      9.9390:     10.2311:     -0.2921:      0.0001:    YES   
*:          26940:O=C(C=C(N1CCCCC1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                 :      4.3149:     11.0340:      8.6168:      2.4172:      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   
*:          26982:O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3                                                                                                      :      1.9459:      6.3330:      5.9978:      0.3352:      0.0001:    YES   
*:          26999:COC1=CC2=NC(=CC(=C2C=C1OC)C3=CC(=C(OC)C(=C3)OC)OC)C                                                                                           :      9.2429:     13.3740:     14.0649:     -0.6909:      0.0001:    YES   
*:          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   
*:          27030:CCOC(=O)C(CC1=CC=CC=C1)(CC2=CC=CC=C2)C(=O)OCC                                                                                                 :      5.0340:      8.0730:      9.4118:     -1.3388:      0.0001:    YES   
*:          27051:CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                    :      4.4563:      9.6680:      8.7730:      0.8950:      0.0000:    YES   
*:          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   
*:          27059:C1CCC(CC1)N2COC3=CC=C(OCC4=CC=CC=C4)C=C3C2                                                                                                    :      5.3688:      8.0000:      9.7818:     -1.7818:      0.0001:    YES   
*:          27089:COC1=CC(=C(NC=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C=C1)OC                                                                                          :     13.0386:     17.3860:     18.2611:     -0.8751:      0.0001:    YES   
*:          27114:CC(=O)C1=CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                    :      3.9345:     10.8630:      8.1963:      2.6667:      0.0002:    YES   
*:          27125:CC(C)N1CC[CH](CC(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                   :      1.9027:      6.2410:      5.9500:      0.2910:      0.0001:    YES   
*:          27129:CCC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                               :      3.1387:      9.3040:      7.3165:      1.9875:      0.0001:    YES   
*:          27130:CC1=CC=C(C=C1)[C](O)(CNC2CCCCC2)C3=CC=CC=C3                                                                                                   :      6.5530:     10.9750:     11.0910:     -0.1160:      0.0001:    YES   
*:          27137:C[CH]1CCN([CH](C)C1)[CH]([CH](O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                       :      5.6590:     10.6780:     10.1027:      0.5753:      0.0001:    YES   
*:          27141:CCOC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                              :      3.7291:      8.7540:      7.9691:      0.7849:      0.0001:    YES   
*:          27145:CC[N+](C)(CC)CC[C]1(C(=O)OC2=C1C=CC=C2)C3=CC=CC=C3                                                                                            :      9.9267:     16.6720:     14.8208:      1.8512:      0.0001:    YES   
*:          27146:OCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                   :      4.3304:     12.0290:      8.6339:      3.3951:      0.0001:    YES   
*:          27171:CCC(=N)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                               :      3.5366:      7.4080:      7.7563:     -0.3483:      0.0001:    YES   
*:          27174:CCN(CC)[CH](C)CC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                              :      5.8589:     12.8270:     10.3237:      2.5033:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                        :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          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   
*:          27254:CCCCC[CH](C)N[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                              :      4.1974:     10.5410:      8.4869:      2.0541:      0.0001:    YES   
*:          27278:CN(C)CCOC(COC1=CC=C(C)C=C1)COC2=CC=C(C)C=C2                                                                                                   :      3.9770:     10.6420:      8.2432:      2.3988:      0.0000:    YES   
*:          27310:C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C#C                                                                                     :      4.8297:      6.8600:      9.1859:     -2.3259:      0.0002:    YES   
*:          27334:CC(=O)[CH]1CC[CH]2[CH]3C[CH](O)C4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                          :      6.8124:     13.0610:     11.3778:      1.6832:      0.0002:    YES   
*:          27341:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1C[CH](O)[CH]2C(=O)CO                                                                         :      7.6453:     10.8700:     12.2986:     -1.4286:      0.0002:    YES   
*:          27363:CCCCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3CCCC3                                                                                                      :      8.4648:     13.1770:     13.2046:     -0.0276:      0.0001:    YES   
*:          27364:CC(C)N(C(C)C)C(=O)C1CCN(CC1)CC2=CNC3=C2C=CC=C3                                                                                                :      9.0970:     14.9430:     13.9036:      1.0394:      0.0001:    YES   
*:          27394:CC(=O)[CH]1[CH](S)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                              :      2.8414:      9.3830:      6.9878:      2.3952:      0.0002:    YES   
*:          27416:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NC1=CC=CC=C1                                                                                                     :      5.5540:      8.6290:      9.9866:     -1.3576:      0.0000:    YES   
*:          27426:CC[CH](C)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC(C)C                                                                                                 :      6.7884:     12.8210:     11.3513:      1.4697:      0.0001:    YES   
*:          27445:CCOC(=O)N1CCN(CCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                  :      5.2286:     11.7170:      9.6269:      2.0901:      0.0001:    YES   
*:          27448:CCCCCOC1=CC=C(OCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                     :      8.4311:     12.9870:     13.1674:     -0.1804:      0.0001:    YES   
*:          27476:CC(C)(C)C1=CC=C(OCCCCCCCN2CCNCC2)C=C1                                                                                                         :      5.4915:      9.5300:      9.9176:     -0.3876:      0.0001:    YES   
*:          27477:CCC[CH](C)C1=CC=C(OCCCCCCN2CCNCC2)C=C1                                                                                                        :      5.2391:      9.5300:      9.6385:     -0.1085:      0.0000:    YES   
*:          27524:CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                      :      6.5632:      9.8330:     11.1023:     -1.2693:      0.0000:    YES   
*:          27545:CCCCCCCCCCCCCCCCSC1=NCCCCN1                                                                                                                   :      1.7838:      6.1960:      5.8186:      0.3774:      0.0000:    YES   
*:          27581:CC1=C2C(=O)OC3=C(C=CC=C3)C2=CC(=N1)C4=CC5=C(OC4=O)C=CC=C5                                                                                     :      9.4449:     12.4280:     14.2882:     -1.8602:      0.0002:    YES   
*:          27583:O=C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CNC5=C4C=CC=C5                                                                                             :      7.4199:     11.6930:     12.0495:     -0.3565:      0.0002:    YES   
*:          27606:CN(C(=O)C1=CC=CC=C1)C2=CC=CC3=C2C(=O)C4=CC=CC(=C4C3=O)N                                                                                       :     10.4478:     17.2820:     15.3969:      1.8851:      0.0001:    YES   
*:          27635:C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC=CC=C4C=C3                                                                                                :      5.1392:      6.2770:      9.5281:     -3.2511:      0.0001:    YES   
*:          27650:OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4                                                                             :      9.2543:     17.8450:     14.0774:      3.7676:      0.0002:    YES   
*:          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   
*:          27743:CC1=CC=C(C=C1)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                              :      2.9782:      7.0280:      7.1390:     -0.1110:      0.0001:    YES   
*:          27756:COC1=CC=CC(=C1)C(C2=CC=CC(=C2)OC)C3=C(C=CC=C3)C(O)=O                                                                                          :      7.1653:     11.5640:     11.7680:     -0.2040:      0.0001:    YES   
*:          27774:CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                    :      8.2307:      9.4670:     12.9458:     -3.4788:      0.0001:    YES   
*:          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   
*:          27808:COC1=CC=C(C=C1)C(O)(C2=CC=C(OC)C=C2)C3=C(OC)C=CC=C3                                                                                           :      7.9386:     12.5330:     12.6229:     -0.0899:      0.0001:    YES   
*:          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   
*:          27859:COC1=CC=C(C=C1)C2=CC(=C3C=CC=CC3=N2)[CH](O)[CH]4CCCCN4                                                                                        :      8.8394:     16.4090:     13.6187:      2.7903:      0.0002:    YES   
*:          27881:CCC(=O)C(CC)(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2                                                                                        :      6.6072:      9.9630:     11.1510:     -1.1880:      0.0001:    YES   
*:          27894:CCCCCCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC=C1                                                                                                   :      6.2716:     10.7470:     10.7800:     -0.0330:      0.0001:    YES   
*:          27903:CC1(C)O[CH]2O[CH]3[CH](CNC4=CC=CC=C4)O[CH](O[CH]3[CH]2O1)C5=CC=CC=C5                                                                          :     11.7453:     16.9030:     16.8313:      0.0717:      0.0003:    YES   
*:          27904:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](NC(=S)SCC3=CC=CC=C3)[CH]1O)C4=CC=CC=C4                                                                         :      9.5229:     19.1660:     14.3743:      4.7917:      0.0002:    YES   
*:          27906:O=C(NCC1=CC=CC=C1)C2CCN(CC2)CC3=CNC4=C3C=CC=C4                                                                                                :     10.5076:     16.8700:     15.4630:      1.4070:      0.0001:    YES   
*:          27924:COC1=CC=C(C=C1)C=NNC(=O)[CH](C)S[CH](C)C(=O)NN=CC2=CC=C(OC)C=C2                                                                               :     10.1301:     17.0830:     15.0456:      2.0374:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                         :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27935:COC1=CC=C(C=C1OC)[CH]2[CH]3COC[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                      :      6.5164:     11.3620:     11.0506:      0.3114:      0.0001:    YES   
*:          27948:CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                   :      5.8891:     10.5320:     10.3571:      0.1749:      0.0001:    YES   
*:          27982:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C)C#C                                                                                   :      3.8513:      7.4240:      8.1042:     -0.6802:      0.0002:    YES   
*:          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   
*:          28003:COC1=CC2=C(C=C1OCC3=CC=CC=C3)C(=[N+](C)CC2)CC(C)C                                                                                             :      9.2006:     14.9170:     14.0180:      0.8990:      0.0001:    YES   
*:          28010:C1CCN(CC1)CCOC(COC2=CC=CC=C2)COC3=CC=CC=C3                                                                                                    :      4.8951:     10.7140:      9.2582:      1.4558:      0.0001:    YES   
*:          28027:CCCCN(CCCC)C(=N)C1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                    :      4.7579:      8.6360:      9.1065:     -0.4705:      0.0001:    YES   
*:          28038:CC(C=O)=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                       :      2.2593:      6.9910:      6.3443:      0.6467:      0.0002:    YES   
*:          28071:C[CH](CN1[CH](C)CC[CH]1C)OC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                   :      4.1920:      7.5670:      8.4809:     -0.9139:      0.0001:    YES   
*:          28073:C=CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                          :      8.6120:     15.9590:     13.3674:      2.5916:      0.0001:    YES   
*:          28119:C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O                                                                               :      3.4885:      8.9000:      7.7032:      1.1968:      0.0002:    YES   
*:          28123:C[CH]1C[CH]2[CH](CC[C]3(C)[CH]2CC[C]3(O)C(C)=O)[C]4(C)CCC(=O)C=C14                                                                            :      4.3866:      7.8730:      8.6960:     -0.8230:      0.0002:    YES   
*:          28125:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3CCC2=CC1=O                                                                          :      3.5723:     11.5020:      7.7958:      3.7062:      0.0002:    YES   
*:          28159:CCCCCC(=CC1=CC=CC=C1)[CH]2OCC(C)(C)[CH](O2)C(C)C                                                                                              :      2.0225:      4.4570:      6.0824:     -1.6254:      0.0001:    YES   
*:          28162:CC1(C)[CH]2CC[CH]3[CH](CC[C]4(C)[CH](O)CC[C]34C)[C]2(C)C=CC1=O                                                                                :      2.1393:      8.1560:      6.2116:      1.9444:      0.0002:    YES   
*:          28166:CCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC                                                                                                       :      3.1244:      5.1740:      7.3006:     -2.1266:      0.0000:    YES   
*:          28183:CCCCCCCCOC(=O)C1=CC=C(OCCCN2CCOCC2)C=C1                                                                                                       :      4.8211:     10.0490:      9.1764:      0.8726:      0.0000:    YES   
*:          28192:CCCCN(CC(C)C)C[CH](O)CNC1=C2N=C(C)C=CC2=CC(=C1)OC                                                                                             :      9.4898:     17.2150:     14.3378:      2.8772:      0.0001:    YES   
*:          28207:CCC(=O)O[CH]1CC[CH]2[CH]3CC[CH]4CCCC[C]4(C)[CH]3CC[C]12C                                                                                      :      1.6374:      2.8420:      5.6567:     -2.8147:      0.0002:    YES   
*:          28255:CCCCCCCCCCCCCCCCCC1=NC=CN1CCO                                                                                                                 :      2.0410:      6.3990:      6.1029:      0.2961:      0.0000:    YES   
*:          28287:CCCCCC[CH](O)CCCCCCCCCCC(=O)OCCCC                                                                                                             :      2.0648:      5.8540:      6.1292:     -0.2752:      0.0000:    YES   
*:          28334:OC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(O)(=O)=O)S(O)(=O)=O                                                                 :     19.2667:     29.1310:     25.1464:      3.9846:      0.0002:    YES   
*:          28349:OC1=C(O)C2=CC=CC=C2C(=C1)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                            :      6.4624:     13.3870:     10.9909:      2.3961:      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   
*:          28389:OC1=CC=C(O)C2=C1CN(CC3=CC=CC=C3)C(=S)N(CC4=CC=CC=C4)C2                                                                                        :      9.1285:     17.1160:     13.9384:      3.1776:      0.0002:    YES   
*:          28394:CCCCCOC(=O)C(C1=CC=CC=C1)=C2OC(=O)C(=C2O)C3=CC=CC=C3                                                                                          :      7.4022:     12.0790:     12.0299:      0.0491:      0.0001:    YES   
*:          28406:O[C]1(OCCN(CC2=CC=CC=C2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4                                                                                          :      6.9033:     14.3180:     11.4783:      2.8397:      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   
*:          28437:CCOC1=CC=C(N[CH](CC2=CC=CC=C2)C3=CC=C(OC)C=C3)C=C1                                                                                            :      5.4351:      9.7750:      9.8551:     -0.0801:      0.0001:    YES   
*:          28459:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)CCC4=CC=CC=C4                                                                                          :      6.6684:     14.9910:     11.2187:      3.7723:      0.0001:    YES   
*:          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   
*:          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   
*:          28502:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3C(=O)C[C]12C                                                                        :      8.6398:     13.5160:     13.3981:      0.1179:      0.0002:    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   
*:          28569:CC(C)(CC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)[N+]3(C)CCCC3                                                                                        :     11.1405:     21.2010:     16.1627:      5.0383:      0.0001:    YES   
*:          28573:OC(=O)C1=C2CN(COC2=C(O)C3=C1CN(CO3)C4CCCCC4)C5CCCCC5                                                                                          :     11.2921:     17.7640:     16.3303:      1.4337:      0.0003:    YES   
*:          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   
*:          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   
*:          28593:CC(=O)O[CH]1C[CH]2[CH]3CC[CH](OC(C)=O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                       :      5.4554:      9.2620:      9.8777:     -0.6157:      0.0002:    YES   
*:          28604:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                       :      7.6979:     12.9280:     12.3568:      0.5712:      0.0002:    YES   
*:          28609:CCCCN(CCCC)[CH](C)[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                            :      5.3655:      7.9320:      9.7782:     -1.8462:      0.0001:    YES   
*:          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   
*:          28667:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                        :      2.3634:      6.1360:      6.4593:     -0.3233:      0.0002:    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   
*:          28692:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C2CCCCC2                                                                                                 :      3.6773:      8.3060:      7.9119:      0.3941:      0.0000:    YES   
*:          28708:CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O                                                                                                      :      2.2748:      6.2750:      6.3614:     -0.0864:      0.0000:    YES   
*:          28729:CCCCCCCCCCCCCCCC[N+]1(CCOCC1)C[CH]2CO2                                                                                                        :      5.5877:     15.5620:     10.0239:      5.5381:      0.0000:    YES   
*:          28735:CCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(O)=O                                                                                                          :      6.3230:     15.4930:     10.8367:      4.6563:      0.0000:    YES   
*:          28769:CN1C(=O)C=C2C3=CC=CC=C3C(=O)C4=C(NC5=C(C=C(C)C=C5)S(O)(=O)=O)C=CC1=C24                                                                        :     14.8910:     22.0000:     20.3090:      1.6910:      0.0003:    YES   
*:          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   
*:          28895:O=C(C[N+]1(CCOCC1)CCC2=CC=CC=C2)C3=CC4=C(C=CC=C4)C=C3                                                                                         :      9.3833:     19.2990:     14.2201:      5.0789:      0.0001:    YES   
*:          28933:CN(CCCC[CH]1CCCN(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                         :      7.7688:     11.1050:     12.4351:     -1.3301:      0.0001:    YES   
*:          28990:CC(=O)OC[CH]1OC=C[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O                                                :     15.2751:     21.8240:     20.7336:      1.0904:      0.0001:    YES   
*:          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   
*:          29038:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                         :      4.3728:      9.7330:      8.6808:      1.0522:      0.0003:    YES   
*:          29063:CC[N+](C)(CC)CCCC(C(=O)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                         :      9.4724:     20.2860:     14.3186:      5.9674:      0.0001:    YES   
*:          29065:CC1=CC(=C(O)C(=C1)C)CNCCCCCCNCC2=C(O)C(=CC(=C2)C)C                                                                                            :     10.7613:     17.7900:     15.7434:      2.0466:      0.0001:    YES   
*:          29133:CCCCCCCCCCCCCCCCCCC1=CC=CC=C1                                                                                                                 :     -2.3027:      0.1340:      1.3007:     -1.1667:      0.0000:    YES   
*:          29140:CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC                                                                                                    :      4.4201:      7.4410:      8.7331:     -1.2921:      0.0000:    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   
*:          29189:CCCCCCCCCCCCSCCCCCCCCCCCC                                                                                                                     :     -2.3559:      0.3980:      1.2420:     -0.8440:      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   
*:          29218:C1=CC=C(C=C1)N=NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                        :      5.3637:      7.5110:      9.7762:     -2.2652:      0.0001:    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   
*:          29258:CN1CCC([CH](C1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                         :      4.1949:      8.1480:      8.4841:     -0.3361:      0.0001:    YES   
*:          29281:C(CN1CCN(CC1)C2=CC=CC=C2)CN3C4=C(C=CC=C4)C5=CC=CC=C35                                                                                         :      8.3978:     11.3510:     13.1305:     -1.7795:      0.0002:    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   
*:          29291:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[CH]1CC[CH]2O                                                                             :      5.5200:      9.0790:      9.9491:     -0.8701:      0.0003:    YES   
*:          29343:CCCCN(CCCC)CC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                               :      5.5050:     11.0040:      9.9324:      1.0716:      0.0001:    YES   
*:          29400:CN(C)CC(C)(C)CN(C)CC1=CC(=CC(=C1O)C2=CC=CC=C2)C(C)(C)C                                                                                        :      6.4744:     13.0280:     11.0041:      2.0239:      0.0001:    YES   
*:          29404:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C5(C)SCCS5)[CH]3CC=C2C1                                                                        :      2.2498:      7.0010:      6.3337:      0.6673:      1.0003:          No
*:          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   
*:          29421:CCCCCCCCCCCCCCCCCCNC1=NC2=CC=CC=C2S1                                                                                                          :      2.9945:      7.4450:      7.1570:      0.2880:      0.0001:    YES   
*:          29422:CCCCCCCCCCCCCCCCCCSC1=NC2=CC=CC=C2N1                                                                                                          :      2.0655:      5.8790:      6.1300:     -0.2510:      0.0001:    YES   
*:          29424:COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                        :      2.3201:      6.9100:      6.4114:      0.4986:      0.0002:    YES   
*:          29432:CCCCN(CC)CCCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                          :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29433:CCCCN(CCC)CCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                          :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          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   
*:          29440:CCCCCC[CH](CC=CCCCCCCCC(=O)OC[CH](C)OC(C)=O)OC(C)=O                                                                                           :      4.0248:      6.8450:      8.2961:     -1.4511:      0.0000:    YES   
*:          29443:CCCCCC=CCC=CCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                        :      1.1165:      3.5020:      5.0808:     -1.5788:      0.0000:    YES   
*:          29470:O=C1C2=CC=CC(=C2C(=O)C3=CC=CC(=C13)OC4=CC=CC=C4)OC5=CC=CC=C5                                                                                  :      7.2876:     11.8180:     11.9031:     -0.0851:      0.0002:    YES   
*:          29473:C1=CC2=C(C=C1)C3=CC=CC=C3C2C4C5=CC=CC=C5C6=C4C=CC=C6                                                                                          :      4.8839:      6.2970:      9.2459:     -2.9489:      0.0003:    YES   
*:          29481:O=C(OC1=C(C=CC=C1)C2=CC=CC=C2)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4                                                                                   :      6.0312:      9.4500:     10.5142:     -1.0642:      0.0001:    YES   
*:          29482:O=C1O[C](OC2=C(C=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=C1C=CC=C5                                                                                  :      6.5592:      9.4670:     11.0979:     -1.6309:      0.0002:    YES   
*:          29493:NC1=C2C(=C(C=CC2=C(C=C1)S(O)(=O)=O)N=NC3=C4C=CC=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(O)(=O)=O)O                                                       :     22.5334:     29.5130:     28.7579:      0.7551:      0.0003:    YES   
*:          29499:C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=CC4=CC=CC=C4                                                                                      :      5.3242:      6.8600:      9.7325:     -2.8725:      0.0001:    YES   
*:          29527:COC1=CC=C(C=C1)C=CC2=C(C=CC3=CC=C(OC)C=C3)N=C4C=CC=CC4=N2                                                                                     :      5.9659:     12.2790:     10.4420:      1.8370:      0.0001:    YES   
*:          29528:CC(C)=NN=C1[CH](C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C1C=CC=C4                                                                              :      5.8891:     11.5290:     10.3571:      1.1719:      0.0001:    YES   
*:          29535:C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                         :      4.5074:      7.4370:      8.8295:     -1.3925:      0.0001:    YES   
*:          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   
*:          29545:C(C1=CC=CC=C1)C2=CC=C(SSC3=CC=C(CC4=CC=CC=C4)C=C3)C=C2                                                                                        :      3.3603:      6.4150:      7.5615:     -1.1465:      0.0001:    YES   
*:          29582:CC1=CC=C(C=C1)N=C(C(C2=CC=CC=C2)C3=CC=CC=C3)N4CCCCC4                                                                                          :      5.6957:      8.2250:     10.1433:     -1.9183:      0.0001:    YES   
*:          29596:C1CN(CCC2=CC=CC=C2)C[CH]1COC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                          :      4.6188:      9.5110:      8.9528:      0.5582:      0.0001:    YES   
*:          29627:CC(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                     :      5.4378:      7.7210:      9.8582:     -2.1372:      0.0001:    YES   
*:          29637:CCOC(=O)CCCC(=O)C(CCC1=C2C=CC=CC2=CC=C1)(C(=O)OCC)C(=O)OCC                                                                                    :      8.2611:     13.4170:     12.9795:      0.4375:      0.0001:    YES   
*:          29642:O=C(OCCN(CCOC(=O)C1=CC=CC=C1)CCC2CCCCC2)C3=CC=CC=C3                                                                                           :      6.7409:     10.3390:     11.2988:     -0.9598:      0.0001:    YES   
*:          29678:COC1=CC(=CC=C1NC(=O)NCN2CCOCC2)C3=CC=C(NC(=O)NCN4CCOCC4)C(=C3)OC                                                                              :     22.0820:     29.1490:     28.2588:      0.8902:      0.0002:    YES   
*:          29683:CCCCCCCCCCCCN[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                :      2.7767:      7.0940:      6.9163:      0.1777:      0.0001:    YES   
*:          29700:CCCCCCCCCCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                              :      4.0294:      9.9240:      8.3011:      1.6229:      0.0001:    YES   
*:          29704:CN(C)CCCNCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)CNCCCN(C)C)C=C2                                                                           :     20.1766:     26.0950:     26.1523:     -0.0573:      0.0001:    YES   
*:          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   
*:          29771:C[N+]1(CCCCCCCCCC[N+]2(C)CCCCCCC2)CCCCCCC1                                                                                                    :     10.0802:     16.3990:     14.9905:      1.4085:      0.0000:    YES   
*:          29775:OC1(C2=C(C=CC=C2)C3=CC=CC=C13)C4=C5C=CC=CC5=C6C=CC=CC6=C4                                                                                     :      5.1379:     11.3270:      9.5266:      1.8004:      0.0003:    YES   
*:          29776:OC1=C2C=CC=CC2=C(C=C1)C(C3=CC=CC=C3)=C4C=CC(=O)C5=C4C=CC=C5                                                                                   :      5.2681:     13.5690:      9.6706:      3.8984:      0.0002:    YES   
*:          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   
*:          29813:CC1=CC=C(N[CH](C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1                                                                                  :      7.1385:     12.9280:     11.7384:      1.1896:      0.0001:    YES   
*:          29836:C1CCN(CC1)CCOC2=CC=C(CC3C4=C(C=CC=C4)C5=CC=CC=C35)C=C2                                                                                        :      4.6528:      9.1430:      8.9903:      0.1527:      0.0002:    YES   
*:          29849:CC(=O)O[CH]1CO[CH](O[CH]1[CH](OC(C)=O)[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4                                                       :     14.3577:     18.4340:     19.7194:     -1.2854:      0.0002:    YES   
*:          29867:CC(=O)O[CH]1CC[C]2(C)C3=CC[C]4(C)[CH](CC[CH]4[C]35C=C[C]2(C1)[CH]6[CH]5C(=O)OC6=O)C(C)=O                                                      :      7.1474:     10.0790:     11.7482:     -1.6692:      0.0004:    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   
*:          29881:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC5=CC=CC=C5                                                                         :      3.6469:      7.7330:      7.8783:     -0.1453:      0.0003:    YES   
*:          29891:CCCCOC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                :      8.4244:     16.4750:     13.1600:      3.3150:      0.0002:    YES   
*:          29900:CCCCCCCCCCCCOC(=O)N[CH]1C2=C(OC3=C1C=CC=C3C)C=CC=C2                                                                                           :      4.5334:      8.8540:      8.8583:     -0.0043:      0.0001:    YES   
*:          29934:CC1(C)CC[C]23CC[C]4(C)[CH](CC[CH]5[C]6(C)CCC(=O)[CH]6CC[C]45C)[CH]2[CH]1OC3                                                                   :      1.5514:      6.4400:      5.5616:      0.8784:      0.0004:    YES   
*:          29956:OC1=C(CNC2CCCCC2)C=C(CNC3CCCCC3)C=C1CNC4CCCCC4                                                                                                :      9.6488:     16.2820:     14.5136:      1.7684:      0.0001:    YES   
*:          29957:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC2=C(OCO2)C=C1                                                                                                :      5.0580:      7.9710:      9.4383:     -1.4673:      0.0001:    YES   
*:          29996:CC[N+](CC)(CC)CCOC1=NC(=NC(=N1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC                                                                            :     23.8850:     27.5850:     30.2522:     -2.6672:      0.0001:    YES   
*:          29998:O=C1C2=CC=CC=C2C3=NC4=CC=C5C(=O)C6=C(C=CC=C6)C7=C5C4=C8C(=N7)C=CC1=C38                                                                        :     10.4883:     18.6480:     15.4417:      3.2063:      2.0007:          No
*:          29999:O=C1C2=CC=CC=C2C(=O)C3=C1C=CC(=C3)NC4=C5C(=O)C6=CC=CC=C6C7=NSC(=C57)C=C4                                                                      :     10.1530:     19.2190:     15.0710:      4.1480:      1.0004:          No
*:          30010:OC1=C(C=CC2=C1C=CC=C2)C3(OC(=O)C4=C3C=CC=C4)C5=C(O)C6=C(C=CC=C6)C=C5                                                                          :     11.0444:     17.0680:     16.0564:      1.0116:      0.0003:    YES   
*:          30015:O=C(OCCOC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13)N4C5=C(C=CC=C5)C6=CC=CC=C46                                                                          :     10.2340:     10.3580:     15.1606:     -4.8026:      0.0003:    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   
*:          30086:CC(C)C1=CC(=C(C)C=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=C(C)C=C(O)C(=C4)C(C)C                                                                          :      8.9179:     14.3830:     13.7056:      0.6774:      0.0001:    YES   
*:          30103:COC1=CC=C(C=C1O)[CH]2CC(=O)C3=C(O2)C=C(O[CH]4O[CH](CO[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)C=C3O                             :     27.7009:     32.3500:     34.4707:     -2.1207:      0.0006:    YES   
*:          30104:O=C(OC(=O)[CH](C1CCCCC1)C2=CC=CC=C2)[CH](C3CCCCC3)C4=CC=CC=C4                                                                                 :      4.1128:      5.8700:      8.3934:     -2.5234:      0.0001:    YES   
*:          30184:CCCCCCCCC=CCCCCCCCC1=NC(C)(C)CN1C2=CC=CC=C2                                                                                                   :      1.7043:      3.3220:      5.7306:     -2.4086:      0.0001:    YES   
*:          30195:CCCCCCCCCCCCCCCCCCCCCC1=NC2=CC=CC=C2N1                                                                                                        :      0.5832:      3.9320:      4.4913:     -0.5593:      0.0000:    YES   
*:          30206:CCCCCCCCN(CCCCCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                 :      4.4762:     10.0300:      8.7951:      1.2349:      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   
*:          30243:NC1=CC=CC(=C1)C(=O)NC2=CC3=CC(=C(N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(O)(=O)=O)C(=C3C=C2)O)S(O)(=O)=O                                            :     26.3579:     35.1470:     32.9860:      2.1610:      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   
*:          30300:C[CH]1CN(CCC(C(=O)N(C(C)C)C(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C1                                                                            :      5.1643:     11.7620:      9.5558:      2.2062:      0.0001:    YES   
*:          30308:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OC(C)=O                                                       :      4.1543:      6.9830:      8.4392:     -1.4562:      0.0004:    YES   
*:          30351:CC1=C(C2=C3C(=O)C4=CC=CC=C4C(=O)C3=CC=C2C)C5=C(C=C1)C(=O)C6=CC=CC=C6C5=O                                                                      :      9.6791:     15.7570:     14.5470:      1.2100:      0.0003:    YES   
*:          30358:NC1=CC2=C(C=C1)N=C3C=C(NC4=CC=CC=C4)C(C=C3N2C5=CC=CC=C5)=NC6=CC=CC=C6                                                                         :     13.6371:     14.4810:     18.9228:     -4.4418:      0.0003:    YES   
*:          30419:COC1=CC2=C(NCCCCCCNC3=CC(=[N+](C)C4=CC=C(OC)C=C34)C)C=C(C)[N+](=C2C=C1)C                                                                      :     23.0134:     22.5090:     29.2886:     -6.7796:      0.0002:    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   
*:          30450:CC(C)CCC[CH](C)[CH]1CC[C]2(C)C3=C(C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O                                                              :      1.9562:     10.7190:      6.0092:      4.7098:      0.0002:    YES   
*:          30458:CCCCCCCCCCCC(=O)[CH](CCCCCCCCCC)C(=O)NC1=CC=CC=C1                                                                                             :      1.8720:      8.9210:      5.9161:      3.0049:      0.0000:    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   
*:          30466:CCCC[CH](CC)COC(=O)C[CH](CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                             :      2.4494:      6.1730:      6.5544:     -0.3814:      0.0001:    YES   
*:          30473:CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                  :      4.0385:     21.3080:      8.3112:     12.9968:      0.0000:    YES   
*:          30490:CN1C(=O)N(C)C2=C(N(C[CH](COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC(C)=O)C=N2)C1=O                                                           :     14.1712:     18.0340:     19.5132:     -1.4792:      0.0003:    YES   
*:          30503:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN[CH]4[CH]5SC(C)(C)[CH](N5C4=O)C(O)=O)C(=O)C6=C(O)C=CC=C6[C]3(C)O                       :     31.9704:     29.3680:     39.1908:     -9.8228:      2.0005:          No
*:          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   
*:          30514:CCCCN(CCCC)CCCCCCCC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                         :      4.6287:     10.2650:      8.9637:      1.3013:      0.0001:    YES   
*:          30518:CCCC[CH](CCCCC[CH](CCCC)NCC1=CC2=C(OCO2)C=C1)NCC3=CC4=C(OCO4)C=C3                                                                             :      9.8350:     14.7570:     14.7194:      0.0376:      0.0002:    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
*:          30523:CC[CH](C=C[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O)C(C)C                                                             :      0.3201:      1.7720:      4.2004:     -2.4284:      0.0002:    YES   
*:          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   
*:          30552:O=C([CH]1[CH](C=C[CH]([CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                               :      3.7879:     10.8660:      8.0341:      2.8319:      0.0002:    YES   
*:          30557:O=C(CCCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)NC4C5=C(OC6=C4C=CC=C6)C=CC=C5                                                                      :     13.0408:     16.8960:     18.2635:     -1.3675:      0.0003:    YES   
*:          30567:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=C(OC4=CC=C(C=C4)S(=O)(=O)N(C)C5=CC=C(C=C5)C6=NCCN6)C=C3                                               :     22.6966:     20.3140:     28.9383:     -8.6243:      0.0004:    YES   
*:          30576:O=S(=O)(N(CCCOC1=CC=CC=C1)CCN(CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                :     10.9763:     14.3630:     15.9812:     -1.6182:      0.0002:    YES   
*:          30605:CCCC1=C(C(=O)OCCCN(CC)CC)C(=C(CCC)N1C2=CC=CC=C2)C(=O)OCCCN(CC)CC                                                                              :     10.4683:     16.9100:     15.4196:      1.4904:      0.0001:    YES   
*:          30652:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCCCC(O)=O                                                            :      2.9472:      6.7240:      7.1048:     -0.3808:      0.0002:    YES   
*:          30657:O=C1C2=CC=CC=C2C3=CC=CC4=C(C=CC1=C34)C5=C6C=CC=C7C8=C(C=CC=C8)C(=O)C(=C67)C=C5                                                                :      4.0196:     12.4340:      8.2903:      4.1437:      1.0008:          No
*:          30659:O=C(N=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC(=C3)C(=O)N=C(C4=CC=CC=C4)C5=CC=CC=C5                                                                 :      6.8800:     10.6000:     11.4525:     -0.8525:      0.0002:    YES   
*:          30667:NC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C(=CC3=CC(=C(N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(O)C=C6)C(=C13)O)S(O)(=O)=O)S(O)(=O)=O                 :     29.7181:     38.5670:     36.7008:      1.8662:      0.0005:    YES   
*:          30700:CC1=CC=C(C=C1)C(C2=CC=C(C)C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5                                                                         :      3.0212:      6.3890:      7.1866:     -0.7976:      0.0002:    YES   
*:          30722:COC(=O)[CH]1[CH](C(=O)OC)[C]23C=C[C]14C[CH](CC[C]4(C)C2=CC[C]5(C)[CH](CC[CH]35)C(C)=O)OC(=O)C6=CC=CC=C6                                       :      7.5416:     12.2350:     12.1839:      0.0511:      0.0004:    YES   
*:          30730:CCN(CC)CCC(=O)OC1=CC=C(NC(=O)OC2CCC(CC2)OC(=O)NC3=CC=C(OC(=O)CCN(CC)CC)C=C3)C=C1                                                              :     20.2639:     20.4400:     26.2489:     -5.8089:      0.0001:    YES   
*:          30768:COC1=CC=C(C=C1)[CH]2OC[CH]3O[CH](O[CH]4[CH]5COC(=O)[CH]5[CH](C6=CC(=C(O)C(=C6)OC)OC)C7=C4C=C8OCOC8=C7)[CH](O)[CH](O)[CH]3O2                   :     20.3239:     32.2010:     26.3153:      5.8857:      1.0009:          No
*:          30861:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=C6C7=CC=CC=C7C8=CC=C(C=C68)[N+]([O-])=O                                  :      9.3158:     14.7700:     14.1454:      0.6246:      1.0008:          No
*:          30903:CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC                                                                               :      4.3385:      8.1810:      8.6428:     -0.4618:      0.0000:    YES   
*:          30919:CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C5=CC=C(C=C5)N(C)C                                                   :     11.1302:     13.7500:     16.1512:     -2.4012:      0.0003:    YES   
*:          30941:C[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5                               :     15.0205:     17.1510:     20.4522:     -3.3012:      0.0003:    YES   
*:          30994:N1C2=C(C3=CC=CC=C3)C4=NC(=C(C5=CC=C(N5)C(=C6C=CC(=N6)C(=C1C=C2)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C=C4                                       :     12.3336:     16.5510:     17.4817:     -0.9307:      0.0022:    YES   
*:          30997:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=NCC3=CC=CC=C3)C(=C1O)O)C4=C(O)C5=C(C=C4C)C(=C(O)C(=C5C=NCC6=CC=CC=C6)O)C(C)C                                    :     20.7635:     33.1000:     26.8012:      6.2988:      0.0003:    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   
*:          31019:CCCCCCCCN(CCCCCCCC)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(CCCCCCCC)CCCCCCCC)C=C1                                                        :      8.1951:      9.1370:     12.9064:     -3.7694:      0.0001:    YES   

The number of outliers is 9
