This file contains prediction for the invisible validation set

Data taken from file #ValidationSet2.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           =    1896
r2          =    0.8191
r02         =    0.7831
rr02        =    0.8190
(r2-r02)/r2 =    0.0440 should be < 0.1
(r2-rr02)/r2=    0.0001 should be < 0.1
k           =    0.9599 should be 0.85 <  k < 1.15
kk          =    1.0043 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6637 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1896
r2          =    0.8191
r02         =    0.8190
rr02        =    0.7831
(r2-r02)/r2 =    0.0001 should be < 0.1
(r2-rr02)/r2=    0.0440 should be < 0.1
k           =    1.0043 should be 0.85 <  k < 1.15
kk          =    0.9599 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8118 should be > 0.5

Average Rm2 = 0.7377 should be larger 0.5
Delta Rm2 = 0.1481 should be lower 0.2

IIC(validation)             =   0.8234
CII(validation)             =   0.8871
RMSE(validation)            =   2.1873
MAE(validation)             =   1.6576
CCC(validation)             =   0.8993
Y-randomization(validation) =   0.0005

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


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:             15:ONC=N                                                                                                                                                                                                                               :      3.8820:      9.3420:      8.1382:      1.2038:      0.0001:    YES   
*:             30:NC(S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                                            :     11.4695:     15.9830:     16.5264:     -0.5434:      0.0001:    YES   
*:             34:NNC(N)=S                                                                                                                                                                                                                            :      4.7337:      9.1800:      9.0798:      0.1002:      0.0000:    YES   
*:             40:NNC(NN)=NN                                                                                                                                                                                                                          :      9.6954:     17.7700:     14.5651:      3.2049:      0.0000:    YES   
*:             57:C=NN=C                                                                                                                                                                                                                              :      1.5594:      2.2280:      5.5704:     -3.3424:      0.0000:    YES   
*:             83:OS(=O)(=O)C=C                                                                                                                                                                                                                       :      3.6454:      7.4520:      7.8766:     -0.4246:      0.0000:    YES   
*:             99:NOCC(O)=O                                                                                                                                                                                                                           :      5.1049:      9.9320:      9.4901:      0.4419:      0.0001:    YES   
*:            120:CNC(N)=S                                                                                                                                                                                                                            :      3.8808:      6.4600:      8.1369:     -1.6769:      0.0000:    YES   
*:            128:NNC(=S)SSC(=S)NN                                                                                                                                                                                                                    :      5.1670:     10.6970:      9.5588:      1.1382:      0.0001:    YES   
*:            149:OS(=O)(=O)CCS(O)(=O)=O                                                                                                                                                                                                              :      8.3289:     14.5440:     13.0544:      1.4896:      0.0001:    YES   
*:            154:CCN                                                                                                                                                                                                                                 :      1.6934:      4.9960:      5.7186:     -0.7226:      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   
*:            164:NCCS                                                                                                                                                                                                                                :      2.2843:      6.4470:      6.3719:      0.0751:      0.0000:    YES   
*:            195:O=C1CSC(=O)N1                                                                                                                                                                                                                       :      4.0179:      5.8790:      8.2884:     -2.4094:      0.0000:    YES   
*:            234:O=C1OCCS1                                                                                                                                                                                                                           :      1.7067:      4.0120:      5.7333:     -1.7213:      0.0000:    YES   
*:            272:NCCC#N                                                                                                                                                                                                                              :      3.4072:      8.3800:      7.6133:      0.7667:      0.0001:    YES   
*:            295:CC=NC(N)=S                                                                                                                                                                                                                          :      2.2820:      3.8730:      6.3693:     -2.4963:      0.0000:    YES   
*:            306:CCC=O                                                                                                                                                                                                                               :      0.0995:      4.0450:      3.9565:      0.0885:      0.0000:    YES   
*:            323:C1OCOCO1                                                                                                                                                                                                                            :      1.7448:      6.7060:      5.7755:      0.9305:      0.0000:    YES   
*:            325:C[CH](O)C(O)=O                                                                                                                                                                                                                      :      5.0122:      6.9470:      9.3877:     -2.4407:      0.0000:    YES   
*:            355:N[CH](CS)C(O)=O                                                                                                                                                                                                                     :      4.5115:     10.2760:      8.8341:      1.4419:      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   
*:            396:ON(O)NC1=NCCN1                                                                                                                                                                                                                      :     11.5274:     18.0790:     16.5904:      1.4886:      0.0001:    YES   
*:            425:CCNC                                                                                                                                                                                                                                :      2.5797:      4.6560:      6.6984:     -2.0424:      0.0000:    YES   
*:            439:C1CNCCN1                                                                                                                                                                                                                            :      4.4096:      8.6580:      8.7215:     -0.0635:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                                                                                                          :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            460:ONC(=N)CCC(=N)NO                                                                                                                                                                                                                    :      8.3924:     17.1810:     13.1246:      4.0564:      0.0001:    YES   
*:            473:CC(C)(C)O                                                                                                                                                                                                                           :      1.3146:      5.0000:      5.2998:     -0.2998:      0.0000:    YES   
*:            508:CC(CS)CS                                                                                                                                                                                                                            :      0.5776:      3.6640:      4.4851:     -0.8211:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                                              :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            553:CN(C)N=NN(C)C                                                                                                                                                                                                                       :      5.6004:      7.7080:     10.0379:     -2.3299:      0.0000:    YES   
*:            563:N#CC=CC#N                                                                                                                                                                                                                           :      3.5196:      6.5130:      7.7375:     -1.2245:      0.0001:    YES   
*:            570:OC1=NC(=C2N=NOC2=N1)O                                                                                                                                                                                                               :      8.1677:     16.8790:     12.8761:      4.0029:      0.0001:    YES   
*:            579:OC(=O)C1=NC(=NC(=N1)O)O                                                                                                                                                                                                             :     10.1026:     18.5800:     15.0152:      3.5648:      0.0000:    YES   
*:            581:O=NC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                               :      9.8542:     14.1510:     14.7406:     -0.5896:      0.0000:    YES   
*:            596:OC1=CC(=NC=N1)S                                                                                                                                                                                                                     :      3.4221:      8.9390:      7.6297:      1.3093:      0.0000:    YES   
*:            603:OC1=CC(=NC=N1)O                                                                                                                                                                                                                     :      5.0889:     13.5000:      9.4724:      4.0276:      0.0000:    YES   
*:            661:O=C1CSCC(=O)N1                                                                                                                                                                                                                      :      3.8718:      9.6900:      8.1270:      1.5630:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                                                                        :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            681:CC1=C(O)N=C(S)N=N1                                                                                                                                                                                                                  :      4.9269:      9.2890:      9.2934:     -0.0044:      0.0000:    YES   
*:            704:NC1=NC(=NC=C1)S                                                                                                                                                                                                                     :      5.4707:      8.4100:      9.8946:     -1.4846:      0.0000:    YES   
*:            732:ON1C(=O)CCNC1=O                                                                                                                                                                                                                     :      7.3590:     11.8510:     11.9822:     -0.1312:      0.0001:    YES   
*:            733:CC(C)(O[N+]([O-])=O)C#N                                                                                                                                                                                                             :      5.5951:      6.8390:     10.0320:     -3.1930:      0.0001:    YES   
*:            753:O=C1NC2NC(=O)NC2N1                                                                                                                                                                                                                  :      9.8195:     15.4110:     14.7023:      0.7087:      0.0001:    YES   
*:            764:NNC1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                                                                                      :      9.3199:     14.5410:     14.1499:      0.3911:      0.0001:    YES   
*:            774:OC(=O)C1CC1                                                                                                                                                                                                                         :      1.5416:      6.3710:      5.5508:      0.8202:      0.0000:    YES   
*:            777:C=CCOC=O                                                                                                                                                                                                                            :      0.8231:      3.5020:      4.7565:     -1.2545:      0.0000:    YES   
*:            790:C=CS(=O)(=O)C=C                                                                                                                                                                                                                     :      3.3039:      4.3090:      7.4991:     -3.1901:      0.0000:    YES   
*:            821:S=C1SCCCS1                                                                                                                                                                                                                          :      0.1917:      5.5030:      4.0584:      1.4446:      0.0001:    YES   
*:            832:O=C1CCNC1                                                                                                                                                                                                                           :      2.8605:      7.0070:      7.0089:     -0.0019:      0.0000:    YES   
*:            849:CC(=O)NCC(O)=O                                                                                                                                                                                                                      :      6.3337:     11.4390:     10.8486:      0.5904:      0.0000:    YES   
*:            860:CC(=NNC(N)=O)C(O)=O                                                                                                                                                                                                                 :      9.1961:     12.7170:     14.0131:     -1.2961:      0.0000:    YES   
*:            946:C[CH](O)C(C)=O                                                                                                                                                                                                                      :      2.3258:      4.9870:      6.4178:     -1.4308:      0.0000:    YES   
*:            995:CCCC[N+]([O-])=O                                                                                                                                                                                                                    :      0.3368:      4.0070:      4.2189:     -0.2119:      0.0000:    YES   
*:           1001:CCOC(=O)NC                                                                                                                                                                                                                          :      3.9222:      6.9390:      8.1826:     -1.2436:      0.0000:    YES   
*:           1006:CC[CH](C)[N+]([O-])=O                                                                                                                                                                                                               :      0.3129:      4.0070:      4.1924:     -0.1854:      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   
*:           1030:N[CH](CCO)C(O)=O                                                                                                                                                                                                                    :      5.4063:     13.1400:      9.8233:      3.3167:      0.0000:    YES   
*:           1032:NC[CH](O)CC(O)=O                                                                                                                                                                                                                    :      6.7468:     14.4400:     11.3054:      3.1346:      0.0000:    YES   
*:           1039:OCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                                             :      4.4591:     11.3170:      8.7761:      2.5409:      0.0000:    YES   
*:           1045:CN1CSCSC1                                                                                                                                                                                                                           :      3.5850:      3.5200:      7.8098:     -4.2898:      0.0000:    YES   
*:           1047:CN1CNC(=O)NC1                                                                                                                                                                                                                       :      8.2208:      7.5380:     12.9349:     -5.3969:      0.0000:    YES   
*:           1048:OC1CNC(=N)NC1                                                                                                                                                                                                                       :      6.8615:     14.6180:     11.4321:      3.1859:      0.0000:    YES   
*:           1058:CC(C)N1N=NNC1=N                                                                                                                                                                                                                     :      5.6203:      9.8040:     10.0599:     -0.2559:      0.0000:    YES   
*:           1069:OCCN1CCNC1=S                                                                                                                                                                                                                        :      4.6417:     10.4460:      8.9780:      1.4680:      0.0000:    YES   
*:           1138:CCOC(=O)CCS                                                                                                                                                                                                                         :      1.8196:      4.9590:      5.8581:     -0.8991:      0.0000:    YES   
*:           1139:CO[CH](C)CC(O)=O                                                                                                                                                                                                                    :      3.7451:      7.9470:      7.9869:     -0.0399:      0.0000:    YES   
*:           1201:CNC(=O)OC(C)C                                                                                                                                                                                                                       :      5.0582:      6.8150:      9.4386:     -2.6236:      0.0000:    YES   
*:           1218:CO[CH](C)[CH](N)C(O)=O                                                                                                                                                                                                              :      5.9031:     10.6350:     10.3726:      0.2624:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                                         :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                                                                                                        :      6.0525:     14.0990:     10.5377:      3.5613:      0.0000:    YES   
*:           1233:CN(C)[CH](CO)C(O)=O                                                                                                                                                                                                                 :      6.4068:     12.5800:     10.9295:      1.6505:      0.0000:    YES   
*:           1248:NCCN1CCNC1=O                                                                                                                                                                                                                        :      7.2476:     12.6330:     11.8589:      0.7741:      0.0000:    YES   
*:           1253:OCCN1CNC(=O)NC1                                                                                                                                                                                                                     :      8.8378:     11.8510:     13.6170:     -1.7660:      0.0000:    YES   
*:           1302:OCC(CS)(CS)CS                                                                                                                                                                                                                       :      1.8334:      9.4270:      5.8734:      3.5536:      0.0000:    YES   
*:           1323:CCS(=O)(=O)CS(=O)(=O)CC                                                                                                                                                                                                             :      5.8241:      9.0310:     10.2852:     -1.2542:      0.0001:    YES   
*:           1376:N#CC1=CC=CO1                                                                                                                                                                                                                        :      2.7994:      4.2850:      6.9413:     -2.6563:      0.0001:    YES   
*:           1406:ON=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                         :      5.3978:      8.8510:      9.8140:     -0.9630:      0.0001:    YES   
*:           1421:OC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                                               :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1441:OS(=O)(=O)C1=NC(=C2NC(=O)NC2=N1)S                                                                                                                                                                                                   :     12.8184:     16.7280:     18.0177:     -1.2897:      0.0001:    YES   
*:           1453:NC1=C2NC(=S)SC2=NC=N1                                                                                                                                                                                                               :      6.1557:     10.0440:     10.6519:     -0.6079:      0.0001:    YES   
*:           1456:NC1=C2N=C(NC2=NC=N1)[N+]#N                                                                                                                                                                                                          :     17.0166:     14.1380:     22.6589:     -8.5209:      1.0001:          No
*:           1460:OC(=O)C1=CC=CS1                                                                                                                                                                                                                     :      3.0857:      7.2300:      7.2578:     -0.0278:      0.0000:    YES   
*:           1470:OC1=CC=CN=C1                                                                                                                                                                                                                        :      2.4160:      9.1340:      6.5174:      2.6166:      0.0000:    YES   
*:           1484:OCN1C(=O)C=CC1=O                                                                                                                                                                                                                    :      4.7600:     10.9960:      9.1088:      1.8872:      0.0000:    YES   
*:           1491:OS(=O)(=O)C1=CC=[N+]([O-])C=C1                                                                                                                                                                                                      :      4.4086:     16.4830:      8.7204:      7.7626:      0.0001:    YES   
*:           1495:ON(N=O)C1=CC=CC=N1                                                                                                                                                                                                                  :      5.8436:     11.2400:     10.3068:      0.9332:      0.0001:    YES   
*:           1519:NC1=NC(=C2C=NNC2=N1)O                                                                                                                                                                                                               :     10.2151:     13.5930:     15.1397:     -1.5467:      0.0001:    YES   
*:           1524:NC1=C2C=NNC2=NC(=N1)O                                                                                                                                                                                                               :     10.2151:     17.1440:     15.1397:      2.0043:      0.0001:    YES   
*:           1530:NC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                                               :      8.5483:     12.5850:     13.2969:     -0.7119:      0.0001:    YES   
*:           1532:SC1=C2NC(=N)NC2=NC=N1                                                                                                                                                                                                               :      9.1053:     13.1800:     13.9127:     -0.7327:      0.0001:    YES   
*:           1566:NNC(=O)C1=CC=CO1                                                                                                                                                                                                                    :      5.8231:     11.0350:     10.2841:      0.7509:      0.0000:    YES   
*:           1578:OCN1NC(=O)C=CC1=O                                                                                                                                                                                                                   :      6.7419:     13.3730:     11.2999:      2.0731:      0.0000:    YES   
*:           1625:NC1=NC(=C2NC(=S)NC2=N1)N                                                                                                                                                                                                            :     10.2328:     13.2810:     15.1592:     -1.8782:      0.0001:    YES   
*:           1689:CC1=CC(=NC(=N1)O)N                                                                                                                                                                                                                  :      6.5259:     12.9280:     11.0611:      1.8669:      0.0000:    YES   
*:           1717:N#CCCN1CC1                                                                                                                                                                                                                          :      3.2105:      8.0520:      7.3958:      0.6562:      0.0001:    YES   
*:           1722:N#CN1CCCC1                                                                                                                                                                                                                          :      3.2105:      3.9070:      7.3958:     -3.4888:      0.0001:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                                     :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    YES   
*:           1736:NC(=O)CC(=C)C(N)=O                                                                                                                                                                                                                  :      5.4703:     11.6540:      9.8941:      1.7599:      0.0000:    YES   
*:           1763:CN1C=NC(=C1NC(N)=N)[N+]([O-])=O                                                                                                                                                                                                     :      9.7997:     15.1210:     14.6804:      0.4406:      0.0001:    YES   
*:           1780:CC(C)=CC(O)=O                                                                                                                                                                                                                       :      2.6844:      6.1490:      6.8142:     -0.6652:      0.0000:    YES   
*:           1833:O=CN1CCCC1                                                                                                                                                                                                                          :      1.7834:      7.2410:      5.8182:      1.4228:      0.0000:    YES   
*:           1838:ON=C1CCSCC1                                                                                                                                                                                                                         :      2.4555:      7.3120:      6.5611:      0.7509:      0.0001:    YES   
*:           1843:O=CN1CCOCC1                                                                                                                                                                                                                         :      2.3738:      9.2960:      6.4708:      2.8252:      0.0000:    YES   
*:           1845:N[CH](CC=C)C(O)=O                                                                                                                                                                                                                   :      3.9742:      8.7080:      8.2401:      0.4679:      0.0000:    YES   
*:           1848:CC[CH]1COC(=O)N1                                                                                                                                                                                                                    :      2.7010:      7.1710:      6.8325:      0.3385:      0.0000:    YES   
*:           1859:CCOC(=O)CC(N)=O                                                                                                                                                                                                                     :      3.8721:     10.4510:      8.1272:      2.3238:      0.0000:    YES   
*:           1860:C[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                                :      5.9910:     11.3150:     10.4697:      0.8453:      0.0000:    YES   
*:           1861:O[CH]1CN[CH](C1)C(O)=O                                                                                                                                                                                                              :      6.0130:     13.1540:     10.4941:      2.6599:      0.0000:    YES   
*:           1911:C=CCN(CC=C)N=O                                                                                                                                                                                                                      :      3.5243:      5.4500:      7.7427:     -2.2927:      0.0000:    YES   
*:           1917:ON=C1CCCCC1=NO                                                                                                                                                                                                                      :      3.9783:      9.3150:      8.2447:      1.0703:      0.0001:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                                                                                                                   :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           1935:NC(=O)C1=C(N)N(CCO)N=C1                                                                                                                                                                                                             :      9.8187:     18.2560:     14.7013:      3.5547:      0.0000:    YES   
*:           1954:CC(=O)CCC=C                                                                                                                                                                                                                         :      0.7716:      4.0630:      4.6996:     -0.6366:      0.0000:    YES   
*:           1968:CCOC(=O)C=CC                                                                                                                                                                                                                        :      1.3620:      3.7170:      5.3522:     -1.6352:      0.0000:    YES   
*:           1980:CCC=CCC(O)=O                                                                                                                                                                                                                        :      2.5097:      5.8240:      6.6210:     -0.7970:      0.0000:    YES   
*:           1993:OC(=O)C1CCOCC1                                                                                                                                                                                                                      :      1.8398:      9.0790:      5.8805:      3.1985:      0.0000:    YES   
*:           2022:C[CH](CCC(O)=O)C(O)=O                                                                                                                                                                                                               :      5.8379:     11.0210:     10.3004:      0.7206:      0.0000:    YES   
*:           2028:C1COC2OCCOC2O1                                                                                                                                                                                                                      :      3.2520:      8.7470:      7.4417:      1.3053:      0.0000:    YES   
*:           2052:OC(=O)CCS(=O)(=O)CCC(O)=O                                                                                                                                                                                                           :      7.4819:     15.2160:     12.1180:      3.0980:      0.0000:    YES   
*:           2062:CCCCCC#N                                                                                                                                                                                                                            :      1.0884:      4.0230:      5.0498:     -1.0268:      0.0000:    YES   
*:           2093:N[CH]1CC[CH](C1)C(O)=O                                                                                                                                                                                                              :      3.3496:     10.1120:      7.5496:      2.5624:      0.0000:    YES   
*:           2119:CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                                 :      8.5235:     11.9710:     13.2695:     -1.2985:      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   
*:           2150:NCC(=O)NCC(=O)NCC(O)=O                                                                                                                                                                                                              :     11.7334:     16.1030:     16.8182:     -0.7152:      0.0000:    YES   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                                                                                 :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2161:CC(C)CC=C                                                                                                                                                                                                                           :     -0.5506:      0.4450:      3.2378:     -2.7928:      0.0000:    YES   
*:           2167:CCN(CC)CC#N                                                                                                                                                                                                                         :      3.5774:      7.5730:      7.8014:     -0.2284:      0.0001:    YES   
*:           2196:[O-][N+](=O)CCCCCC[N+]([O-])=O                                                                                                                                                                                                      :      1.8657:      7.0030:      5.9091:      1.0939:      0.0000:    YES   
*:           2200:COC(=O)NCCNC(=O)OC                                                                                                                                                                                                                  :      9.3722:      9.6660:     14.2077:     -4.5417:      0.0000:    YES   
*:           2206:CC(CC[CH](O)CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                           :      5.9734:     12.8760:     10.4503:      2.4257:      0.0001:    YES   
*:           2211:CN1CCN(CC1)C(S)=S                                                                                                                                                                                                                   :      3.1819:      6.9470:      7.3642:     -0.4172:      0.0001:    YES   
*:           2227:CC(=O)C(C)(C)C                                                                                                                                                                                                                      :      0.5482:      3.9360:      4.4525:     -0.5165:      0.0000:    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   
*:           2259:CC(C)(C)CC(O)=O                                                                                                                                                                                                                     :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2301:CO[CH](C)CCOC=O                                                                                                                                                                                                                     :      1.6204:      5.1820:      5.6380:     -0.4560:      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   
*:           2406:CCSCC[CH](N)C(O)=O                                                                                                                                                                                                                  :      5.2598:     10.5510:      9.6614:      0.8896:      0.0000:    YES   
*:           2436:OC[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                                                                                  :     11.9271:     14.9240:     17.0324:     -2.1084:      0.0001:    YES   
*:           2464:C[CH]1CN[CH](C)CN1                                                                                                                                                                                                                  :      3.4172:      8.4110:      7.6243:      0.7867:      0.0000:    YES   
*:           2467:NC1CCC(N)CC1                                                                                                                                                                                                                        :      3.2268:      8.8480:      7.4138:      1.4342:      0.0000:    YES   
*:           2484:CC[CH](C)[CH](NN)C(O)=O                                                                                                                                                                                                             :      5.9309:     10.8360:     10.4033:      0.4327:      0.0000:    YES   
*:           2493:N[CH](C=NO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                  :     11.7042:     17.4740:     16.7859:      0.6881:      0.0001:    YES   
*:           2496:CCCCCSC(N)=N                                                                                                                                                                                                                        :      2.9112:      8.1230:      7.0649:      1.0581:      0.0000:    YES   
*:           2503:N[CH](CCCNC(N)=N)C(O)=O                                                                                                                                                                                                             :      9.7671:     17.7380:     14.6443:      3.0937:      0.0000:    YES   
*:           2532:C[CH](O)C[CH](C)CO                                                                                                                                                                                                                  :      2.1387:      6.3910:      6.2109:      0.1801:      0.0000:    YES   
*:           2533:CC(C)(O)C(C)(C)O                                                                                                                                                                                                                    :      3.6186:      6.3910:      7.8470:     -1.4560:      0.0000:    YES   
*:           2540:C[CH](O)COC[CH](C)O                                                                                                                                                                                                                 :      3.7040:      8.4460:      7.9414:      0.5046:      0.0000:    YES   
*:           2548:CS(=O)(=O)SCCCCSS(C)(=O)=O                                                                                                                                                                                                          :      5.5422:      8.5300:      9.9736:     -1.4436:      0.0001:    YES   
*:           2556:CS(=O)(=O)OCCCCOS(C)(=O)=O                                                                                                                                                                                                          :      6.5970:      9.2870:     11.1397:     -1.8527:      0.0001:    YES   
*:           2606:NC[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                    :     11.7653:     14.6900:     16.8534:     -2.1634:      0.0001:    YES   
*:           2640:[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                               :      3.6747:      7.0760:      7.9090:     -0.8330:      0.0001:    YES   
*:           2663:OC(=O)C1=COC(=O)C=C1                                                                                                                                                                                                                :      3.9275:      8.8420:      8.1885:      0.6535:      0.0000:    YES   
*:           2707:OC1=C2N=CNC2=CC=N1                                                                                                                                                                                                                  :      5.7400:     13.3020:     10.1923:      3.1097:      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   
*:           2762:CC1=CC(=CC=[N+]1[O-])[N+]([O-])=O                                                                                                                                                                                                   :      2.3011:     12.5130:      6.3905:      6.1225:      0.0001:    YES   
*:           2781:NC1=CC=C(C=C1[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                                                :      8.7200:     13.1150:     13.4867:     -0.3717:      0.0001:    YES   
*:           2789:CC1=NC2=CN=CN=C2N1                                                                                                                                                                                                                  :      6.1579:      9.6600:     10.6543:     -0.9943:      0.0000:    YES   
*:           2799:COC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                 :      6.7482:      9.9710:     11.3069:     -1.3359:      0.0001:    YES   
*:           2803:CN1N=CC2=C(O)N=C(S)N=C12                                                                                                                                                                                                            :      7.4128:     11.7880:     12.0416:     -0.2536:      0.0001:    YES   
*:           2815:CN1C=NC2=C(O)N=C(O)N=C12                                                                                                                                                                                                            :     10.8794:     16.3380:     15.8740:      0.4640:      0.0001:    YES   
*:           2831:NC(=O)NN=CC1=CC=C(S1)[N+]([O-])=O                                                                                                                                                                                                   :      7.8121:     12.7720:     12.4831:      0.2889:      0.0001:    YES   
*:           2877:OCC1=CC=C(O1)C=O                                                                                                                                                                                                                    :      3.4162:      9.2670:      7.6233:      1.6437:      0.0000:    YES   
*:           2912:CC1=CC=C(O)C=N1                                                                                                                                                                                                                     :      3.0577:      9.0920:      7.2269:      1.8651:      0.0000:    YES   
*:           2931:OC(=O)CN1C=CC=C1                                                                                                                                                                                                                    :      3.7899:      8.8420:      8.0364:      0.8056:      0.0000:    YES   
*:           2935:C=CCOC(=O)OCC#N                                                                                                                                                                                                                     :      4.7871:      2.6520:      9.1388:     -6.4868:      0.0001:    YES   
*:           2950:NC1=C(O)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                         :      9.6706:     16.0340:     14.5376:      1.4964:      0.0000:    YES   
*:           2986:NC(=O)CC1=NC(=CC(=N1)O)O                                                                                                                                                                                                            :      9.7472:     20.2760:     14.6223:      5.6537:      0.0000:    YES   
*:           3007:CC1=NNC2=C1N=CN=C2N                                                                                                                                                                                                                 :      7.2698:     13.1190:     11.8835:      1.2355:      0.0001:    YES   
*:           3028:CN1C(=N)NC2=C(N=CN2)C1=O                                                                                                                                                                                                            :     10.0914:     16.2400:     15.0028:      1.2372:      0.0001:    YES   
*:           3060:C[C]1(CCC(=O)N1)C#N                                                                                                                                                                                                                 :      4.2610:     11.1010:      8.5572:      2.5438:      0.0001:    YES   
*:           3104:NNC1=C(C=CC=C1)S(O)(=O)=O                                                                                                                                                                                                           :      8.8407:     14.4290:     13.6202:      0.8088:      0.0000:    YES   
*:           3110:CCS(=O)(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                        :      9.8275:     15.4230:     14.7111:      0.7119:      0.0001:    YES   
*:           3115:N#CCCSCCC#N                                                                                                                                                                                                                         :      3.9924:      9.6230:      8.2602:      1.3628:      0.0001:    YES   
*:           3117:CC(C)=C1NC(=S)NC1=S                                                                                                                                                                                                                 :      2.5818:      5.9630:      6.7008:     -0.7378:      0.0001:    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   
*:           3156:OCCC1=CC=CS1                                                                                                                                                                                                                        :      1.6759:      6.8040:      5.6993:      1.1047:      0.0000:    YES   
*:           3172:CC(=O)[CH]1CCOC1=O                                                                                                                                                                                                                  :      2.1472:      7.1610:      6.2203:      0.9407:      0.0000:    YES   
*:           3205:CCN1C=CC=C1                                                                                                                                                                                                                         :      1.7631:      3.5900:      5.7957:     -2.2057:      0.0000:    YES   
*:           3224:CC(=O)N1CCCC1=O                                                                                                                                                                                                                     :      3.2061:      7.1320:      7.3910:     -0.2590:      0.0000:    YES   
*:           3271:CC1=NN=C(NCC=C)S1                                                                                                                                                                                                                   :      4.3495:      8.7570:      8.6550:      0.1020:      0.0000:    YES   
*:           3287:ON(O)NC(=N)NN=CC1=CC=CO1                                                                                                                                                                                                            :     12.9097:     19.0730:     18.1186:      0.9544:      0.0001:    YES   
*:           3289:NNC(=S)NN=CC1=CC=CN1                                                                                                                                                                                                                :      7.3890:     12.6200:     12.0153:      0.6047:      0.0001:    YES   
*:           3290:CCN1N=NC2=C1N=C(N)N=C2N                                                                                                                                                                                                             :      9.2549:     12.0010:     14.0781:     -2.0771:      0.0001:    YES   
*:           3309:C[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                             :      9.8816:     16.2090:     14.7709:      1.4381:      0.0000:    YES   
*:           3319:CCOC(=O)C1=CNN=C1C                                                                                                                                                                                                                  :      5.0799:      7.4570:      9.4625:     -2.0055:      0.0000:    YES   
*:           3326:CC1=CC=C(C=C1)S(=O)(=O)NN                                                                                                                                                                                                           :      6.5911:      8.7100:     11.1332:     -2.4232:      0.0000:    YES   
*:           3340:OCCCC=C1NC(=O)NC1=O                                                                                                                                                                                                                 :      7.0153:     12.7570:     11.6022:      1.1548:      0.0000:    YES   
*:           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   
*:           3423:C[CH]1C[CH](C(C)=O)C(=O)O1                                                                                                                                                                                                          :      2.9912:      7.0380:      7.1533:     -0.1153:      0.0000:    YES   
*:           3431:CCCC(=CC(O)=O)C(O)=O                                                                                                                                                                                                                :      6.1964:     11.4280:     10.6968:      0.7312:      0.0000:    YES   
*:           3447:C[CH](CC(O)=O)C(C(O)=O)C(O)=O                                                                                                                                                                                                       :      9.4374:     16.1490:     14.2799:      1.8691:      0.0000:    YES   
*:           3460:CC(C)(CCC#N)C=O                                                                                                                                                                                                                     :      2.0978:      7.0580:      6.1657:      0.8923:      0.0001:    YES   
*:           3467:[O-][N+](=O)[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                    :      1.4856:      4.3490:      5.4889:     -1.1399:      0.0001:    YES   
*:           3484:CC(C)[CH]1OC(=O)N(C)C1=O                                                                                                                                                                                                            :      4.2226:      5.6090:      8.5147:     -2.9057:      0.0000:    YES   
*:           3486:CCOC(=O)N1CCCC1=O                                                                                                                                                                                                                   :      3.6504:      6.4600:      7.8821:     -1.4221:      0.0000:    YES   
*:           3488:CC(C)NC(=O)C=CC(O)=O                                                                                                                                                                                                                :      6.1164:     12.9710:     10.6083:      2.3627:      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   
*:           3546:COC(=O)CCNC(=O)N1CC1                                                                                                                                                                                                                :      6.7238:     11.2690:     11.2799:     -0.0109:      0.0000:    YES   
*:           3564:CCCNC1=CC(=NC(=N1)N)S                                                                                                                                                                                                               :      7.3444:      7.7240:     11.9660:     -4.2420:      0.0000:    YES   
*:           3565:CCSC1=CC(=NC(=N1)N)NC                                                                                                                                                                                                               :      7.9518:      8.3700:     12.6375:     -4.2675:      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   
*:           3620:CCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                                 :      5.8300:     10.8960:     10.2918:      0.6042:      0.0000:    YES   
*:           3658:C[C](O)(CN1CC1)C=C                                                                                                                                                                                                                  :      4.1855:      8.8660:      8.4737:      0.3923:      0.0000:    YES   
*:           3661:C[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                                                :      3.5112:      9.5690:      7.7282:      1.8408:      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   
*:           3696:OC(=O)CCN1CCOCC1                                                                                                                                                                                                                    :      3.6757:     11.6070:      7.9101:      3.6969:      0.0000:    YES   
*:           3717:CCCCCCSC#N                                                                                                                                                                                                                          :      1.9866:      3.7420:      6.0427:     -2.3007:      0.0001:    YES   
*:           3718:C[CH]1CC(C)(C)SC(=S)N1                                                                                                                                                                                                              :      0.0420:      4.1380:      3.8929:      0.2451:      0.0001:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                                           :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3741:CN(N=O)C1CCCCC1                                                                                                                                                                                                                     :      3.6161:      5.4270:      7.8442:     -2.4172:      0.0000:    YES   
*:           3744:NC(=O)NC1CCCCC1                                                                                                                                                                                                                     :      4.7685:      8.8360:      9.1182:     -0.2822:      0.0000:    YES   
*:           3758:OCCN1CSC(=S)N(CCO)C1                                                                                                                                                                                                                :      5.4614:      8.1740:      9.8842:     -1.7102:      0.0001:    YES   
*:           3761:COCN1CCN(COC)C1=O                                                                                                                                                                                                                   :      5.8315:      9.6900:     10.2934:     -0.6034:      0.0000:    YES   
*:           3762:CCOC(=O)CC[CH](N)C(N)=O                                                                                                                                                                                                             :      5.5652:     12.8930:      9.9991:      2.8939:      0.0000:    YES   
*:           3775:CCN1CSC(=S)N(CC)C1                                                                                                                                                                                                                  :      3.1330:      2.3000:      7.3101:     -5.0101:      0.0001:    YES   
*:           3793:CC[C](C)(O)C1CC1                                                                                                                                                                                                                    :      1.4140:      5.1870:      5.4098:     -0.2228:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                                                                                      :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3813:CCC(CC)OC(C)=O                                                                                                                                                                                                                      :      1.0509:      3.2640:      5.0083:     -1.7443:      0.0000:    YES   
*:           3845:C[CH](O)C(=O)OCCOCCO                                                                                                                                                                                                                :      5.6087:      7.5620:     10.0471:     -2.4851:      0.0000:    YES   
*:           3865:CCN1CCCCC1                                                                                                                                                                                                                          :      1.0586:      4.3010:      5.0168:     -0.7158:      0.0000:    YES   
*:           3869:NC1CCCCCC1                                                                                                                                                                                                                          :      0.9573:      4.7380:      4.9049:     -0.1669:      0.0000:    YES   
*:           3872:CC1CCC(N)CC1                                                                                                                                                                                                                        :      1.2001:      4.7380:      5.1732:     -0.4352:      0.0000:    YES   
*:           3896:CCCNC(=O)CCC                                                                                                                                                                                                                        :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3899:CC(C)C(=NO)C(C)C                                                                                                                                                                                                                    :      1.8392:      4.6160:      5.8798:     -1.2638:      0.0001:    YES   
*:           3911:CCN(CC)C[CH](O)C=O                                                                                                                                                                                                                  :      4.3480:      7.9100:      8.6534:     -0.7434:      0.0000:    YES   
*:           3919:CC(C)NC(=O)OC(C)C                                                                                                                                                                                                                   :      4.3422:      6.5690:      8.6469:     -2.0779:      0.0000:    YES   
*:           3953:CCC(C)(C)NC(=O)NC(N)=O                                                                                                                                                                                                              :      8.1403:     11.8600:     12.8459:     -0.9859:      0.0000:    YES   
*:           3970:CN1CCN(CCO)CC1                                                                                                                                                                                                                      :      5.1129:     12.2880:      9.4989:      2.7891:      0.0000:    YES   
*:           3973:C[CH]1CN(CCO)CCN1                                                                                                                                                                                                                   :      4.9747:     12.5070:      9.3462:      3.1608:      0.0000:    YES   
*:           3981:OCCN1CCN(CC1)CS(O)(=O)=O                                                                                                                                                                                                            :      9.7837:     16.3850:     14.6627:      1.7223:      0.0001:    YES   
*:           3988:ON(O)NC(=N)NC1CCCCC1                                                                                                                                                                                                                :     10.9065:     17.8070:     15.9040:      1.9030:      0.0001:    YES   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                                                                                     :      1.3678:      4.6310:      5.3587:     -0.7277:      0.0000:    YES   
*:           4004:CC[CH](C)C(C)(C)O                                                                                                                                                                                                                   :      0.6798:      4.6310:      4.5980:      0.0330:      0.0000:    YES   
*:           4011:CCCC(C)(CO)CO                                                                                                                                                                                                                       :      1.4668:      6.2680:      5.4681:      0.7999:      0.0000:    YES   
*:           4054:CC(=O)SCC[N+](C)(C)C                                                                                                                                                                                                                :      7.4460:     15.5290:     12.0783:      3.4507:      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   
*:           4108:O=C1NC2=CC=CC=C2O1                                                                                                                                                                                                                  :      4.2677:      7.4370:      8.5646:     -1.1276:      0.0000:    YES   
*:           4123:OC1=CC=C(C=C1C=O)[N+]([O-])=O                                                                                                                                                                                                       :      3.5135:      8.1590:      7.7308:      0.4282:      0.0000:    YES   
*:           4136:OC(=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                    :      5.3692:     10.2930:      9.7824:      0.5106:      0.0000:    YES   
*:           4137:OC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                                                                                                  :      6.2164:      9.8510:     10.7189:     -0.8679:      0.0000:    YES   
*:           4148:O=NN1C=NC2=CC=CC=C12                                                                                                                                                                                                                :      4.5787:      7.8330:      8.9085:     -1.0755:      0.0001:    YES   
*:           4154:[O-][N+](=O)C1=CC2=C(C=C1)C=NN2                                                                                                                                                                                                     :      5.1337:      8.8480:      9.5220:     -0.6740:      0.0001:    YES   
*:           4172:N#CCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                              :      8.9158:     13.0300:     13.7032:     -0.6732:      0.0001:    YES   
*:           4174:NC1=CC=C(C=C1)C#N                                                                                                                                                                                                                   :      4.3722:      7.7350:      8.6802:     -0.9452:      0.0001:    YES   
*:           4241:NC1=NC(=C2N=CNC2=N1)SCC#N                                                                                                                                                                                                           :     10.8158:     12.9320:     15.8038:     -2.8718:      0.0001:    YES   
*:           4249:O=CC=CC1=CC=CO1                                                                                                                                                                                                                     :      1.3595:      5.7960:      5.3495:      0.4465:      0.0000:    YES   
*:           4267:OC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                                             :      7.1704:     11.8300:     11.7737:      0.0563:      0.0000:    YES   
*:           4281:OC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                          :      9.5346:     18.9140:     14.3873:      4.5267:      0.0000:    YES   
*:           4289:C=CC1=CC=CC=N1                                                                                                                                                                                                                      :      0.7090:      5.4410:      4.6304:      0.8106:      0.0000:    YES   
*:           4292:CC(=O)C1=CC=CN=C1                                                                                                                                                                                                                   :      2.6246:      7.8930:      6.7481:      1.1449:      0.0000:    YES   
*:           4319:O=NOCC1=CC=CC=C1                                                                                                                                                                                                                    :      2.2033:      5.2770:      6.2823:     -1.0053:      0.0001:    YES   
*:           4324:NC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                                             :      8.0832:     11.2990:     12.7828:     -1.4838:      0.0000:    YES   
*:           4344:CC1=C(C=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                                       :      4.1025:      8.6130:      8.3819:      0.2311:      0.0000:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                           :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    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   
*:           4440:NC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                                :      5.4477:     12.1060:      9.8691:      2.2369:      0.0000:    YES   
*:           4462:OC1=NC(=C2CCCC2=N1)O                                                                                                                                                                                                                :      5.6061:     13.6480:     10.0442:      3.6038:      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   
*:           4508:CN1C=NC2=C(C=NN2C)C1=O                                                                                                                                                                                                              :      7.0702:     10.9320:     11.6629:     -0.7309:      0.0001:    YES   
*:           4560:CSC1=NC(=C2N=C(C)NC2=N1)S                                                                                                                                                                                                           :      7.2422:      9.0280:     11.8530:     -2.8250:      0.0001:    YES   
*:           4566:CSCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                               :      8.1002:     11.6200:     12.8015:     -1.1815:      0.0001:    YES   
*:           4589:CC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                  :      5.0259:     10.1910:      9.4028:      0.7882:      0.0000:    YES   
*:           4591:CC(=O)CC1=CC=CO1                                                                                                                                                                                                                    :      1.9112:      5.3990:      5.9594:     -0.5604:      0.0000:    YES   
*:           4594:CC=C[CH]1OC(=O)C=C1                                                                                                                                                                                                                 :      1.5076:      4.0040:      5.5132:     -1.5092:      0.0000:    YES   
*:           4604:O=C1OC(=O)[CH]2CC[CH]1C2                                                                                                                                                                                                            :      1.9972:      4.7900:      6.0545:     -1.2645:      0.0000:    YES   
*:           4606:COS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      3.5605:      6.0940:      7.7828:     -1.6888:      0.0000:    YES   
*:           4608:OS(=O)(=O)SCC1=CC=CC=C1                                                                                                                                                                                                             :      4.2577:      8.8040:      8.5536:      0.2504:      0.0000:    YES   
*:           4619:OC(=O)C(CC(C(O)=O)C(O)=O)C(O)=O                                                                                                                                                                                                     :     11.6024:     21.4010:     16.6734:      4.7276:      0.0000:    YES   
*:           4660:CCOC(=O)N1C=CC=C1                                                                                                                                                                                                                   :      3.1056:      4.7170:      7.2799:     -2.5629:      0.0000:    YES   
*:           4672:NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                                              :      2.4082:      6.7670:      6.5088:      0.2582:      0.0001:    YES   
*:           4673:C[C](N)(C(O)=O)C1=CC=CS1                                                                                                                                                                                                            :      6.5498:     10.1840:     11.0876:     -0.9036:      0.0001:    YES   
*:           4684:N[CH]([CH](O)C1=CC=CO1)C(O)=O                                                                                                                                                                                                       :      7.9945:     14.3570:     12.6847:      1.6723:      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   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                                                                              :      5.2314:      7.6900:      9.6300:     -1.9400:      0.0001:    YES   
*:           4736:CCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                                :      8.6783:     12.6970:     13.4407:     -0.7437:      0.0001:    YES   
*:           4738:CNC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                              :      8.5008:     11.4830:     13.2444:     -1.7614:      0.0001:    YES   
*:           4753:CCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                                             :      8.9051:     12.1340:     13.6914:     -1.5574:      0.0001:    YES   
*:           4801:NC(=O)CC1=CC=C(N)C=C1                                                                                                                                                                                                               :      5.3017:     12.4960:      9.7077:      2.7883:      0.0000:    YES   
*:           4840:COC(=O)NN=C(C)C1=CC=CO1                                                                                                                                                                                                             :      5.1309:      7.9470:      9.5188:     -1.5718:      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   
*:           4854:CCOC(=O)C1=C(O)N=C(SC)N=C1                                                                                                                                                                                                          :      6.4666:      8.4310:     10.9956:     -2.5646:      0.0000:    YES   
*:           4896:OC[CH](O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                        :     10.0167:     15.2750:     14.9203:      0.3547:      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   
*:           4930:CC1=C(CO)C=CC=C1                                                                                                                                                                                                                    :      1.5407:      6.6200:      5.5498:      1.0702:      0.0000:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                                                                                   :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4956:COC1=CC(=CC=C1)OC                                                                                                                                                                                                                   :      2.7285:      4.7240:      6.8630:     -2.1390:      0.0000:    YES   
*:           4962:CC1=C(O)C(=CC(=C1)O)C                                                                                                                                                                                                               :      5.6237:     10.1490:     10.0637:      0.0853:      0.0000:    YES   
*:           4987:SCCC1=CC=CC=C1                                                                                                                                                                                                                      :      0.6247:      3.5530:      4.5371:     -0.9841:      0.0000:    YES   
*:           4993:CC1=CC=C(CN)C=C1                                                                                                                                                                                                                    :      2.5228:      6.1710:      6.6356:     -0.4646:      0.0000:    YES   
*:           5002:C[CH](N)C1=CC=CC=C1                                                                                                                                                                                                                 :      2.0191:      6.0900:      6.0787:      0.0113:      0.0000:    YES   
*:           5006:NCCC1=CC=CC=C1                                                                                                                                                                                                                      :      1.9145:      6.0900:      5.9631:      0.1269:      0.0000:    YES   
*:           5009:CC1=CC(=CC(=C1)N)C                                                                                                                                                                                                                  :      2.7834:      5.6350:      6.9236:     -1.2886:      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   
*:           5032:CCCC1=C(O)C=CC=N1                                                                                                                                                                                                                   :      2.7656:      8.8450:      6.9040:      1.9410:      0.0000:    YES   
*:           5053:CCC1=C(C)C=C(O)N=C1O                                                                                                                                                                                                                :      4.5973:     12.9100:      8.9290:      3.9810:      0.0000:    YES   
*:           5059:CCCOC(=O)N1C=CC=C1                                                                                                                                                                                                                  :      2.9596:      4.5930:      7.1184:     -2.5254:      0.0000:    YES   
*:           5085:CN(C)C1=CC=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                        :      7.5049:     10.3980:     12.1434:     -1.7454:      0.0000:    YES   
*:           5093:COC1=C(NCS(O)(=O)=O)C=CC=C1                                                                                                                                                                                                         :      8.8782:     10.7030:     13.6616:     -2.9586:      0.0000:    YES   
*:           5095:CCOC(=O)C(=NOC(C)=O)C(C)=O                                                                                                                                                                                                          :      4.4143:      7.9140:      8.7267:     -0.8127:      0.0001:    YES   
*:           5107:COC1=C2CCCC2=NC(=N1)N                                                                                                                                                                                                               :      5.0644:      5.8510:      9.4454:     -3.5944:      0.0000:    YES   
*:           5110:CN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                              :      8.5159:     10.7640:     13.2611:     -2.4971:      0.0000:    YES   
*:           5148:CCCOC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                            :      8.5103:      9.6250:     13.2549:     -3.6299:      0.0001:    YES   
*:           5155:ON(O)NC(=N)NN=CC1=CC=CC=C1                                                                                                                                                                                                          :     12.1501:     19.0730:     17.2788:      1.7942:      0.0001:    YES   
*:           5180:NNCCC1=CC=CC=C1                                                                                                                                                                                                                     :      3.6537:      8.4700:      7.8858:      0.5842:      0.0000:    YES   
*:           5194:CCC1=NC(=C(CC(N)=O)S1)C                                                                                                                                                                                                             :      5.2082:     11.9830:      9.6044:      2.3786:      0.0000:    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   
*:           5238:C[CH](CC(O)=O)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                    :      9.8933:     13.4400:     14.7838:     -1.3438:      0.0001:    YES   
*:           5247:N[CH]1CCC2=NC(=NC(=C2C1)O)N                                                                                                                                                                                                         :      8.5201:     13.4310:     13.2658:      0.1652:      0.0001:    YES   
*:           5270:NC1=CC=C(C=C1)C=NNC(=N)NN(O)O                                                                                                                                                                                                       :     14.8300:     22.5240:     20.2416:      2.2824:      0.0001:    YES   
*:           5286:CC(C)C=C1CCOC1=O                                                                                                                                                                                                                    :      0.8451:      3.7540:      4.7808:     -1.0268:      0.0000:    YES   
*:           5292:C1C[CH]2O[CH]2C[CH]1[CH]3CO3                                                                                                                                                                                                        :      1.6085:      5.9470:      5.6248:      0.3222:      0.0001:    YES   
*:           5309:CCOC(=O)[CH]1CCC(=O)C1                                                                                                                                                                                                              :      2.0155:      6.9140:      6.0747:      0.8393:      0.0000:    YES   
*:           5333:CC(C)CC(=CC(O)=O)C(O)=O                                                                                                                                                                                                             :      5.9919:     11.3050:     10.4707:      0.8343:      0.0000:    YES   
*:           5350:C1C=CC[N+]12CC=CC2                                                                                                                                                                                                                  :      6.8740:     12.9100:     11.4460:      1.4640:      0.0000:    YES   
*:           5351:O=C1NC[CH]2CCC[CH]1C2                                                                                                                                                                                                               :      1.9662:      7.7060:      6.0202:      1.6858:      0.0000:    YES   
*:           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   
*:           5410:CCCC[CH](C#N)C(=O)NC(N)=O                                                                                                                                                                                                           :      7.7210:     12.8570:     12.3823:      0.4747:      0.0001:    YES   
*:           5437:CC(C)CN1CCC(=O)NC1=S                                                                                                                                                                                                                :      4.2803:      8.5930:      8.5785:      0.0145:      0.0000:    YES   
*:           5450:NC(=O)CCSC(=S)N1CCOCC1                                                                                                                                                                                                              :      4.2327:     12.7930:      8.5259:      4.2671:      0.0001:    YES   
*:           5496:CC(C)(C)[C](C)(O)C#C                                                                                                                                                                                                                :      1.9144:      5.6160:      5.9630:     -0.3470:      0.0001:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                                                                                                                    :      1.0114:      3.5420:      4.9647:     -1.4227:      0.0000:    YES   
*:           5520:OC1[CH]2CCC[CH]1COC2                                                                                                                                                                                                                :      0.8732:      8.3750:      4.8118:      3.5632:      0.0000:    YES   
*:           5539:CCC(=O)CC(=O)C(C)C                                                                                                                                                                                                                  :      1.4056:      7.1080:      5.4004:      1.7076:      0.0000:    YES   
*:           5547:CCOC(=O)C(=O)C(C)(C)C                                                                                                                                                                                                               :      2.1102:      5.6640:      6.1794:     -0.5154:      0.0000:    YES   
*:           5567:CCCOC(=O)C(=O)OCCC                                                                                                                                                                                                                  :      3.6197:      5.1150:      7.8482:     -2.7332:      0.0000:    YES   
*:           5572:CC(C)C(OC(C)=O)OC(C)=O                                                                                                                                                                                                              :      3.6755:      6.0100:      7.9099:     -1.8999:      0.0000:    YES   
*:           5610:C[CH]1C[CH]2CCCN2C1                                                                                                                                                                                                                 :      1.6785:      4.5330:      5.7021:     -1.1691:      0.0000:    YES   
*:           5618:NC(=O)CC1CCCCC1                                                                                                                                                                                                                     :      2.0750:      7.5690:      6.1405:      1.4285:      0.0000:    YES   
*:           5619:CCN(CC)C(=O)C(C)=C                                                                                                                                                                                                                  :      2.9972:      7.1050:      7.1600:     -0.0550:      0.0000:    YES   
*:           5637:N[CH](C1CCCCC1)C(O)=O                                                                                                                                                                                                               :      3.7612:      8.5670:      8.0047:      0.5623:      0.0000:    YES   
*:           5654:CC(C)OC(=O)NCC(C)=C                                                                                                                                                                                                                 :      4.5625:      6.5020:      8.8905:     -2.3885:      0.0000:    YES   
*:           5655:C=COCCNCCOC=C                                                                                                                                                                                                                       :      3.5887:      6.7500:      7.8139:     -1.0639:      0.0000:    YES   
*:           5664:CC(C)[C](C)(NC(C)=O)C(O)=O                                                                                                                                                                                                          :      5.6608:     10.9470:     10.1047:      0.8423:      0.0000:    YES   
*:           5704:C=CCNCCNCC=C                                                                                                                                                                                                                        :      5.3210:      8.0660:      9.7290:     -1.6630:      0.0000:    YES   
*:           5724:CCC(CC)C(=O)NC(=O)NC                                                                                                                                                                                                                :      6.5004:      9.1330:     11.0329:     -1.8999:      0.0000:    YES   
*:           5726:CCC[CH](CC)C(=O)NC(N)=O                                                                                                                                                                                                             :      5.1944:      9.3520:      9.5891:     -0.2371:      0.0000:    YES   
*:           5753:C1CN2CN1CN3CCN(C2)C3                                                                                                                                                                                                                :      9.8169:      5.5410:     14.6994:     -9.1584:      0.0001:    YES   
*:           5757:CC(C)C(=O)C(C)(C)C                                                                                                                                                                                                                  :      0.1976:      3.6900:      4.0650:     -0.3750:      0.0000:    YES   
*:           5772:C[CH]1CCCC[CH]1CO                                                                                                                                                                                                                   :     -0.1776:      5.0640:      3.6501:      1.4139:      0.0000:    YES   
*:           5786:CC(C)(C)CC(=C)CO                                                                                                                                                                                                                    :      0.0633:      4.5640:      3.9165:      0.6475:      0.0000:    YES   
*:           5806:CCCC[CH](CC)C(O)=O                                                                                                                                                                                                                  :      1.7417:      5.5230:      5.7720:     -0.2490:      0.0000:    YES   
*:           5814:CCCCCCCC(O)=O                                                                                                                                                                                                                       :      1.9383:      5.5230:      5.9894:     -0.4664:      0.0000:    YES   
*:           5829:CCCOC(=O)CCSCC                                                                                                                                                                                                                      :      1.8348:      5.2360:      5.8749:     -0.6389:      0.0000:    YES   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                                                                        :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5838:CCC(=O)OCC[CH](C)OC                                                                                                                                                                                                                 :      3.1343:      5.1950:      7.3116:     -2.1166:      0.0000:    YES   
*:           5845:CCCCC(=O)C(OC)OC                                                                                                                                                                                                                    :      3.2725:      6.2490:      7.4644:     -1.2154:      0.0000:    YES   
*:           5892:CCO[CH]1CCCC[CH]1N                                                                                                                                                                                                                  :      0.7557:      6.6700:      4.6820:      1.9880:      0.0000:    YES   
*:           5900:CCC(CC)(CC)C(N)=O                                                                                                                                                                                                                   :      1.6357:      7.2130:      5.6548:      1.5582:      0.0000:    YES   
*:           5917:CCCCCCCC(=O)NO                                                                                                                                                                                                                      :      3.3301:      9.9100:      7.5280:      2.3820:      0.0001:    YES   
*:           5918:CCCCCCCOC(N)=O                                                                                                                                                                                                                      :      2.1702:      6.6640:      6.2458:      0.4182:      0.0000:    YES   
*:           5923:CC(C)C(=O)OCCN(C)C                                                                                                                                                                                                                  :      4.1961:      6.6930:      8.4855:     -1.7925:      0.0000:    YES   
*:           5986:CC(C)(C)CC(C)(C)O                                                                                                                                                                                                                   :      0.7862:      4.5090:      4.7157:     -0.2067:      0.0000:    YES   
*:           6009:CCOC(C)(OCC)OCC                                                                                                                                                                                                                     :      2.7134:      5.7350:      6.8462:     -1.1112:      0.0000:    YES   
*:           6014:CCCCOS(=O)OCCCC                                                                                                                                                                                                                     :      2.4460:      3.9470:      6.5507:     -2.6037:      0.0000:    YES   
*:           6039:CCCCN(C)C[CH](C)O                                                                                                                                                                                                                   :      2.9669:      8.2590:      7.1265:      1.1325:      0.0000:    YES   
*:           6042:CCCCNC(C)(C)CO                                                                                                                                                                                                                      :      2.6684:      8.4780:      6.7965:      1.6815:      0.0000:    YES   
*:           6043:CC(C)NCCC[CH](C)O                                                                                                                                                                                                                   :      2.9669:      8.4780:      7.1265:      1.3515:      0.0000:    YES   
*:           6057:C[N+]12CC[N+](C)(CC1)CC2                                                                                                                                                                                                            :     12.9959:     18.6140:     18.2139:      0.4001:      0.0001:    YES   
*:           6075:N#CC1=C(C=CC=C1)C#N                                                                                                                                                                                                                 :      4.2054:      6.2980:      8.4957:     -2.1977:      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   
*:           6166:[O-][N+](=O)CC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                         :      4.5593:     10.6560:      8.8870:      1.7690:      0.0001:    YES   
*:           6191:O=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.7304:      7.2720:      5.7595:      1.5125:      0.0000:    YES   
*:           6194:OC(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                                              :      3.2373:      9.5690:      7.4254:      2.1436:      0.0000:    YES   
*:           6200:OC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                            :      5.2059:      9.9000:      9.6018:      0.2982:      0.0000:    YES   
*:           6204:OC(=O)C1=CC(=CC=C1O)C=O                                                                                                                                                                                                             :      4.6490:     10.4510:      8.9861:      1.4649:      0.0000:    YES   
*:           6239:NC1=CC2=C(COC2=O)C=C1                                                                                                                                                                                                               :      4.5535:      8.3470:      8.8806:     -0.5336:      0.0000:    YES   
*:           6254:OC(=O)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                             :      5.8718:     12.5650:     10.3380:      2.2270:      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   
*:           6276:COC1=C(O)C(=C(C=O)C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      5.8105:      8.9870:     10.2702:     -1.2832:      0.0000:    YES   
*:           6315:CCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                            :      7.3946:      9.7960:     12.0215:     -2.2255:      0.0001:    YES   
*:           6321:NC(=O)NNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                :     12.0762:     19.8180:     17.1971:      2.6209:      0.0001:    YES   
*:           6324:NC1=NC2=NC3=NC(=NC(=C3N=C2C(=N1)N)N)N                                                                                                                                                                                               :     16.8266:     24.3450:     22.4488:      1.8962:      0.0001:    YES   
*:           6348:C[C]1(NC(=O)NC1=O)C2=CC=CS2                                                                                                                                                                                                         :      8.2431:     10.0390:     12.9595:     -2.9205:      0.0001:    YES   
*:           6355:CNC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                    :      5.7384:     10.7170:     10.1905:      0.5265:      0.0001:    YES   
*:           6364:O=C1OCCN1N=CC2=CC=CO2                                                                                                                                                                                                               :      4.8206:      8.0840:      9.1758:     -1.0918:      0.0000:    YES   
*:           6384:CSC1=NC2=CC=CC=C2N1                                                                                                                                                                                                                 :      4.5481:      7.9710:      8.8746:     -0.9036:      0.0001:    YES   
*:           6385:CC1=C2NC(=N)SC2=CC=C1                                                                                                                                                                                                               :      4.6226:      8.8730:      8.9570:     -0.0840:      0.0000:    YES   
*:           6459:CC(=O)OC1=CC=CC=C1                                                                                                                                                                                                                  :      2.8629:      4.1880:      7.0116:     -2.8236:      0.0000:    YES   
*:           6471:COC(=O)C1=CC=C(S)C=C1                                                                                                                                                                                                               :      1.8343:      5.4720:      5.8744:     -0.4024:      0.0000:    YES   
*:           6475:COC1=CC(=O)C(=CC1=O)C                                                                                                                                                                                                               :      3.5429:      8.9000:      7.7633:      1.1367:      0.0000:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                                                                                                               :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6527:OC(=O)CS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                         :      5.2854:     11.0320:      9.6897:      1.3423:      0.0000:    YES   
*:           6534:C1CN1C2=CC=CC=C2                                                                                                                                                                                                                    :      2.5643:      4.4230:      6.6814:     -2.2584:      0.0000:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                                                            :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6541:CC1=CC=C(C=C1)C(N)=O                                                                                                                                                                                                                :      3.1291:      8.6130:      7.3058:      1.3072:      0.0000:    YES   
*:           6545:CN(C=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      3.7579:      6.7620:      8.0010:     -1.2390:      0.0000:    YES   
*:           6554:CC(=O)C1=CC=C(C)N=C1                                                                                                                                                                                                                :      2.0545:      7.8480:      6.1179:      1.7301:      0.0000:    YES   
*:           6575:CC(=O)NC1=CC=C(O)C=C1                                                                                                                                                                                                               :      6.3269:     12.1920:     10.8411:      1.3509:      0.0000:    YES   
*:           6579:CC1=CC(=C(C)C=C1)[N+]([O-])=O                                                                                                                                                                                                       :      1.5032:      4.5870:      5.5084:     -0.9214:      0.0000:    YES   
*:           6580:OCNC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      4.9736:     11.4500:      9.3450:      2.1050:      0.0000:    YES   
*:           6591:NC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                                 :      4.7436:      8.4960:      9.0907:     -0.5947:      0.0000:    YES   
*:           6596:OC(=O)CCC1=CC=NC=C1                                                                                                                                                                                                                 :      3.2416:     10.1150:      7.4302:      2.6848:      0.0000:    YES   
*:           6597:CCOC(=O)C1=CC=CC=N1                                                                                                                                                                                                                 :      2.1378:      7.2200:      6.2099:      1.0101:      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   
*:           6726:COCC1=NC2=C(O)N=C(N)N=C2N=C1O                                                                                                                                                                                                       :     11.1333:     19.5670:     16.1547:      3.4123:      0.0001:    YES   
*:           6766:CC(=O)C1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                          :      7.0862:     12.4350:     11.6805:      0.7545:      0.0000:    YES   
*:           6776:OC(=O)CNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                           :      6.2818:     10.5470:     10.7913:     -0.2443:      0.0000:    YES   
*:           6818:CCOC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.8171:      9.9430:     10.2775:     -0.3345:      0.0001:    YES   
*:           6819:CCOC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.7300:      9.9430:     10.1812:     -0.2382:      0.0001:    YES   
*:           6839:NC(=O)NC(=N)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                       :     10.5141:     17.7990:     15.4702:      2.3288:      0.0000:    YES   
*:           6845:CC1=NC(=C2N=C(NC2=N1)SCCC(O)=O)O                                                                                                                                                                                                    :     11.9014:     20.1830:     17.0039:      3.1791:      0.0001:    YES   
*:           6851:OCCNC(=O)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                           :     11.8084:     17.8420:     16.9011:      0.9409:      0.0001:    YES   
*:           6855:NC1=NC(=NC(=N1)NC2=CC=CC=C2)N                                                                                                                                                                                                       :     10.6598:     12.9830:     15.6312:     -2.6482:      0.0001:    YES   
*:           6863:C=CCOC1=CC=CC=C1                                                                                                                                                                                                                    :      0.7574:      3.3790:      4.6838:     -1.3048:      0.0000:    YES   
*:           6878:COCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.7419:      6.0900:      5.7722:      0.3178:      0.0000:    YES   
*:           6883:CCC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                               :      3.6334:      5.7670:      7.8634:     -2.0964:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                            :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6913:O[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                           :      4.9414:      8.0380:      9.3093:     -1.2713:      0.0000:    YES   
*:           6918:COC1=CC=C(COC=O)C=C1                                                                                                                                                                                                                :      2.2451:      5.9390:      6.3286:     -0.3896:      0.0000:    YES   
*:           6919:COC1=CC=CC(=C1OC)C=O                                                                                                                                                                                                                :      2.0915:      7.3280:      6.1587:      1.1693:      0.0000:    YES   
*:           6932:CCOC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                              :      4.2238:      8.3200:      8.5160:     -0.1960:      0.0000:    YES   
*:           6940:CCOC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                              :      4.0189:      8.3200:      8.2896:      0.0304:      0.0000:    YES   
*:           6953:CCOC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                                           :      6.5008:      8.9510:     11.0334:     -2.0824:      0.0000:    YES   
*:           6974:COC(=O)C1=C(O)C(=CC=C1)OC                                                                                                                                                                                                           :      6.3281:      6.5700:     10.8424:     -4.2724:      0.0000:    YES   
*:           6998:CN(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                                               :      3.5534:      6.6700:      7.7749:     -1.1049:      0.0000:    YES   
*:           7010:CC1=CC=C(C=C1)C(=O)CN                                                                                                                                                                                                               :      3.4841:      7.6540:      7.6983:     -0.0443:      0.0000:    YES   
*:           7017:OC1=C2NCCCC2=CC=C1                                                                                                                                                                                                                  :      3.5918:      9.5510:      7.8174:      1.7336:      0.0000:    YES   
*:           7037:CN(C(C)=O)C1=CC=C(O)C=C1                                                                                                                                                                                                            :      6.1224:     10.8790:     10.6150:      0.2640:      0.0000:    YES   
*:           7070:N[CH](CC(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      5.0104:     11.2190:      9.3856:      1.8334:      0.0000:    YES   
*:           7088:CC(=O)C1=C(C)NC(=C1C)C(O)=O                                                                                                                                                                                                         :      6.7968:     12.3930:     11.3606:      1.0324:      0.0000:    YES   
*:           7089:OC[CH](NC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                          :      6.5138:     13.5210:     11.0477:      2.4733:      0.0000:    YES   
*:           7114:CCOC(=O)C1=C(C)C=C(O)N=C1O                                                                                                                                                                                                          :      6.3053:     12.0420:     10.8172:      1.2248:      0.0000:    YES   
*:           7134:COC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                           :      5.2845:      8.6950:      9.6887:     -0.9937:      0.0001:    YES   
*:           7137:COC1=CC=C(C=C1)C=NNC(N)=O                                                                                                                                                                                                           :      6.7727:     11.3320:     11.3340:     -0.0020:      0.0000:    YES   
*:           7149:NC1=NC2=C(C[CH](CC2)C(O)=O)C(=N1)O                                                                                                                                                                                                  :      9.8369:     14.5720:     14.7215:     -0.1495:      0.0001:    YES   
*:           7170:NC(=S)NN=CC1=NC(=CC=C1)C=NNC(N)=S                                                                                                                                                                                                   :      9.5835:     15.5500:     14.4414:      1.1086:      0.0001:    YES   
*:           7184:CC(=O)NC1=CC(=CC(=N1)C)C                                                                                                                                                                                                            :      4.5165:     11.0070:      8.8396:      2.1674:      0.0000:    YES   
*:           7207:CCOC1=C(NC(N)=S)C=CC=C1                                                                                                                                                                                                             :      4.0558:      8.1650:      8.3304:     -0.1654:      0.0000:    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   
*:           7267:CCCCS(=O)(=O)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                      :      8.9445:     11.3780:     13.7349:     -2.3569:      0.0001:    YES   
*:           7268:CCNC1=NC2=C(S1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                    :     11.3163:     14.7540:     16.3570:     -1.6030:      0.0001:    YES   
*:           7315:CCOCC1=CC=CC=C1                                                                                                                                                                                                                     :      0.4781:      4.0340:      4.3751:     -0.3411:      0.0000:    YES   
*:           7322:CC1=C(C)C=C(O)C(=C1)C                                                                                                                                                                                                               :      2.8502:      6.1230:      6.9975:     -0.8745:      0.0000:    YES   
*:           7331:C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                                               :      2.8218:      7.6880:      6.9661:      0.7219:      0.0000:    YES   
*:           7338:CC1=C(CC=C)C(=O)C[CH]1O                                                                                                                                                                                                             :      2.0003:      8.6720:      6.0579:      2.6141:      0.0000:    YES   
*:           7341:COC1=CC=C(OCCO)C=C1                                                                                                                                                                                                                 :      3.5504:      9.0390:      7.7715:      1.2675:      0.0000:    YES   
*:           7385:CCCC1=CC=C(N)C=C1                                                                                                                                                                                                                   :      2.0112:      5.4320:      6.0700:     -0.6380:      0.0000:    YES   
*:           7390:CC1=CC=C(CCN)C=C1                                                                                                                                                                                                                   :      2.3768:      6.0480:      6.4741:     -0.4261:      0.0000:    YES   
*:           7393:CC1=C(C)C=C(N)C(=C1)C                                                                                                                                                                                                               :      2.4918:      5.5920:      6.6012:     -1.0092:      0.0000:    YES   
*:           7414:C[CH](N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                          :      4.3895:     10.4050:      8.6992:      1.7058:      0.0000:    YES   
*:           7418:CCC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                              :      7.6709:     12.8730:     12.3270:      0.5460:      0.0000:    YES   
*:           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   
*:           7442:CC[N+]1=CC=C(C=C1)C(=O)OC                                                                                                                                                                                                           :      9.6881:     11.8890:     14.5570:     -2.6680:      0.0000:    YES   
*:           7448:CNS(=O)(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                        :      3.6289:      5.9470:      7.8584:     -1.9114:      0.0001:    YES   
*:           7495:CCN(CC)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                            :      8.2087:     11.2550:     12.9215:     -1.6665:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                                           :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7527:CN(C)C1=C2N=C(NC2=NC(=N1)S(C)(=O)=O)S(C)(=O)=O                                                                                                                                                                                      :     12.9316:     17.1810:     18.1428:     -0.9618:      0.0001:    YES   
*:           7538:C[CH](CC1=CC=CC=C1)NN                                                                                                                                                                                                               :      3.4558:      8.3470:      7.6670:      0.6800:      0.0000:    YES   
*:           7547:NC[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                               :      3.7537:      9.9550:      7.9964:      1.9586:      0.0000:    YES   
*:           7548:C[CH](CN)C1=C(N)C=CC=C1                                                                                                                                                                                                             :      4.3620:      9.4190:      8.6689:      0.7501:      0.0000:    YES   
*:           7578:NC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                                     :     10.3958:     14.1440:     15.3394:     -1.1954:      0.0000:    YES   
*:           7582:CCOC(=O)C(CC([N+]([O-])=O)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                     :      6.9390:     12.3730:     11.5178:      0.8552:      0.0001:    YES   
*:           7610:CC#CC1(O)CCCCC1                                                                                                                                                                                                                     :      1.7837:      6.1460:      5.8185:      0.3275:      0.0001:    YES   
*:           7632:CCOC(=O)[CH]1OC12CCCC2                                                                                                                                                                                                              :      2.2181:      5.4340:      6.2987:     -0.8647:      0.0000:    YES   
*:           7636:CCCCCC#COC(=O)OC                                                                                                                                                                                                                    :      2.6219:      2.3680:      6.7451:     -4.3771:      0.0001:    YES   
*:           7656:C[CH](O)C(=O)O[CH](C)C(=O)OCC=C                                                                                                                                                                                                     :      7.8500:      5.9710:     12.5249:     -6.5539:      0.0000:    YES   
*:           7703:CN(C)CCNC1=CC=CC=N1                                                                                                                                                                                                                 :      5.5396:     11.4440:      9.9707:      1.4733:      0.0000:    YES   
*:           7707:CCOC1=CC(CCC1)=NNC(N)=O                                                                                                                                                                                                             :      6.3013:      9.7170:     10.8128:     -1.0958:      0.0000:    YES   
*:           7737:NC(=O)NC(=O)CC1CCCCC1                                                                                                                                                                                                               :      5.7402:      9.5850:     10.1925:     -0.6075:      0.0000:    YES   
*:           7744:CCC(CC)C(=O)NC(=O)NC(C)=O                                                                                                                                                                                                           :      6.8159:     11.9630:     11.3817:      0.5813:      0.0000:    YES   
*:           7752:CC(C)(NC(=O)NC(C)(C)C(N)=O)C#N                                                                                                                                                                                                      :     10.5662:     17.1630:     15.5277:      1.6353:      0.0001:    YES   
*:           7774:C[CH]1CCCC[C]1(O)C=C                                                                                                                                                                                                                :      1.6591:      5.0690:      5.6807:     -0.6117:      0.0000:    YES   
*:           7778:OC(=O)CCC1CCCCC1                                                                                                                                                                                                                    :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7822:CCC(OC(=O)CC)OC(=O)CC                                                                                                                                                                                                               :      4.3902:      5.8860:      8.7000:     -2.8140:      0.0000:    YES   
*:           7840:OC[CH]1[CH](CO)[CH](CO)C(=O)[CH]1CO                                                                                                                                                                                                 :      4.8238:     12.6700:      9.1793:      3.4907:      0.0000:    YES   
*:           7841:COCCOCCOC(=O)CC(C)=O                                                                                                                                                                                                                :      2.2867:     10.5450:      6.3745:      4.1705:      0.0000:    YES   
*:           7854:C[CH](N)CC1=CCCCC1                                                                                                                                                                                                                  :      1.3145:      4.4750:      5.2997:     -0.8247:      0.0000:    YES   
*:           7879:CCOC(=O)C1(N)CCCCC1                                                                                                                                                                                                                 :      2.8674:      6.0610:      7.0165:     -0.9555:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                                                                        :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7895:CCCOC(=O)N1CCCCC1                                                                                                                                                                                                                   :      2.2550:      6.4600:      6.3395:      0.1205:      0.0000:    YES   
*:           7912:CC(C)CC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                          :      5.3484:     10.8240:      9.7593:      1.0647:      0.0000:    YES   
*:           7922:CCOC(=O)CC[CH](N)C(=O)OCC                                                                                                                                                                                                           :      5.4589:      8.5750:      9.8815:     -1.3065:      0.0000:    YES   
*:           7935:CCCC=C(CC)C=NNC(N)=S                                                                                                                                                                                                                :      3.3658:      5.4960:      7.5675:     -2.0715:      0.0000:    YES   
*:           7950:CCC(CC)CCC(=O)NC(N)=O                                                                                                                                                                                                               :      5.1866:      9.2280:      9.5804:     -0.3524:      0.0000:    YES   
*:           7984:OCCC1CCCCCC1                                                                                                                                                                                                                        :     -0.4524:      4.9390:      3.3464:      1.5926:      0.0000:    YES   
*:           7993:CC1(CCO)CCCCC1                                                                                                                                                                                                                      :      0.3967:      4.9390:      4.2851:      0.6539:      0.0000:    YES   
*:           7997:CCCCCCCOC(C)=O                                                                                                                                                                                                                      :     -0.1577:      3.0180:      3.6722:     -0.6542:      0.0000:    YES   
*:           7998:CCCCCCC1OCCO1                                                                                                                                                                                                                       :      0.2783:      3.9140:      4.1541:     -0.2401:      0.0000:    YES   
*:           8046:CCOC(OCC)C(C)(C)OC=O                                                                                                                                                                                                                :      2.9417:      6.1670:      7.0986:     -0.9316:      0.0000:    YES   
*:           8050:CCS(=O)(=O)C1(CCCC1)S(=O)(=O)CC                                                                                                                                                                                                     :      5.2715:      8.8930:      9.6743:     -0.7813:      0.0001:    YES   
*:           8053:CCCCCCC1SCCS1                                                                                                                                                                                                                       :      0.5170:      4.6950:      4.4180:      0.2770:      0.0000:    YES   
*:           8067:CN1CCCCCC[CH]1CO                                                                                                                                                                                                                    :      1.7964:      8.4920:      5.8325:      2.6595:      0.0000:    YES   
*:           8106:C[CH](O)CC(C)(C)NC(=O)[CH](C)O                                                                                                                                                                                                      :      6.7153:      9.1150:     11.2705:     -2.1555:      0.0000:    YES   
*:           8118:CCCCCCC(C)C                                                                                                                                                                                                                         :     -1.2679:     -0.6020:      2.4447:     -3.0467:      0.0000:    YES   
*:           8132:CC(C)(C)NC(=S)NC(C)(C)C                                                                                                                                                                                                             :      2.9038:      5.3800:      7.0568:     -1.6768:      0.0000:    YES   
*:           8188:OS(=O)(=O)CN1CCN(CC1)CCN(CS(O)(=O)=O)CS(O)(=O)=O                                                                                                                                                                                    :     20.5359:     23.4470:     26.5496:     -3.1026:      0.0001:    YES   
*:           8224:[O-][N+](=O)C1=C2C=CC=CC2=[N+]([O-])C=C1                                                                                                                                                                                            :      3.6059:     13.5650:      7.8330:      5.7320:      0.0001:    YES   
*:           8280:CC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                                                                             :      5.4089:      7.9470:      9.8262:     -1.8792:      0.0000:    YES   
*:           8313:CSC1=C2C=C(C=CC2=NC=N1)[N+]([O-])=O                                                                                                                                                                                                 :      5.3173:      8.8960:      9.7250:     -0.8290:      0.0001:    YES   
*:           8314:CC1=NC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                                               :      6.8422:     12.8890:     11.4107:      1.4783:      0.0001:    YES   
*:           8317:OC(=O)CNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                :      9.4389:     16.9510:     14.2815:      2.6695:      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   
*:           8409:OC(=O)CSC(=S)C1=CC=CC=C1                                                                                                                                                                                                            :      1.8656:      9.5200:      5.9090:      3.6110:      0.0000:    YES   
*:           8413:O=C1OCCC1=CC2=CC=CO2                                                                                                                                                                                                                :      2.7082:      5.5450:      6.8405:     -1.2955:      0.0000:    YES   
*:           8414:CC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                           :      4.6052:      9.7060:      8.9377:      0.7683:      0.0000:    YES   
*:           8429:OC(=O)CC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                          :      5.3683:     12.0510:      9.7813:      2.2697:      0.0000:    YES   
*:           8450:CC1=C2NC=CC2=CC=C1                                                                                                                                                                                                                  :      3.1080:      6.0100:      7.2825:     -1.2725:      0.0000:    YES   
*:           8469:CC1=CC(=CC(=C1O)C)SC#N                                                                                                                                                                                                              :      4.4564:      8.9550:      8.7731:      0.1819:      0.0001:    YES   
*:           8479:COC1=C(OC)C=C(C=C1)C#N                                                                                                                                                                                                              :      4.2967:      6.7400:      8.5967:     -1.8567:      0.0001:    YES   
*:           8507:COC1=CC=C(C=C1)C=C[N+]([O-])=O                                                                                                                                                                                                      :      2.0254:      6.6860:      6.0856:      0.6004:      0.0000:    YES   
*:           8520:CC(=O)COC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                   :      3.1826:      8.2230:      7.3650:      0.8580:      0.0000:    YES   
*:           8533:CC1(C)OC2=C(O1)C=C(C=C2)[N+]([O-])=O                                                                                                                                                                                                :      5.1502:      7.3620:      9.5402:     -2.1782:      0.0001:    YES   
*:           8555:S=C1NC[CH](S1)C2=CC=CC=C2                                                                                                                                                                                                           :      1.6180:      5.7240:      5.6352:      0.0888:      0.0001:    YES   
*:           8586:CCCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                           :      7.2486:      9.6740:     11.8600:     -2.1860:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                                                                                                             :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8601:CC1=NC2=C(N)C=CC=C2C=C1                                                                                                                                                                                                             :      4.5600:      9.5720:      8.8877:      0.6843:      0.0000:    YES   
*:           8609:NC(=O)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                            :      6.8924:     12.8300:     11.4663:      1.3637:      0.0000:    YES   
*:           8626:O=C(NC1=CC=CC=C1)OCCC#N                                                                                                                                                                                                             :      6.5990:     10.9210:     11.1419:     -0.2209:      0.0001:    YES   
*:           8641:CC1=C(C)[N+](=C2C=CC=CC2=[N+]1[O-])[O-]                                                                                                                                                                                             :      2.9135:     16.4600:      7.0674:      9.3926:      0.0001:    YES   
*:           8652:OC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                                     :      8.2954:     13.7570:     13.0173:      0.7397:      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   
*:           8670:C[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                        :      8.6011:     14.4230:     13.3553:      1.0677:      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   
*:           8740:OC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                                            :      3.0323:     10.0140:      7.1988:      2.8152:      0.0000:    YES   
*:           8774:OC(=O)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                      :      5.3760:     12.3600:      9.7899:      2.5701:      0.0000:    YES   
*:           8792:COC1=CC(=CC=C1O)CC(=S)C(O)=O                                                                                                                                                                                                        :      4.3963:     12.6360:      8.7068:      3.9292:      0.0000:    YES   
*:           8807:N#CCCCC1=CC=CC=C1                                                                                                                                                                                                                   :      1.6016:      5.3620:      5.6171:     -0.2551:      0.0001:    YES   
*:           8811:CC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                              :      2.0717:      5.3620:      6.1368:     -0.7748:      0.0001:    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   
*:           8843:CC(=O)NCC(=O)C1=CC=CC=C1                                                                                                                                                                                                            :      4.8167:     10.1850:      9.1715:      1.0135:      0.0000:    YES   
*:           8852:C1CC1C2=NO[CH](C2)C3=CC=CO3                                                                                                                                                                                                         :      4.3814:      4.1620:      8.6903:     -4.5283:      0.0001:    YES   
*:           8867:CCOC(=O)C(=O)CC1=CC=CC=N1                                                                                                                                                                                                           :      3.1095:     10.0090:      7.2841:      2.7249:      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   
*:           8912:CCOC(=O)C1=C(NC(=C1C)C(O)=O)C=O                                                                                                                                                                                                     :      8.4762:     14.3670:     13.2172:      1.1498:      0.0000:    YES   
*:           8917:COC1=C(CCC(O)=O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                                                               :      5.5184:     10.8630:      9.9473:      0.9157:      0.0001:    YES   
*:           8920:OC[CH](O)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                           :      6.1433:     12.4910:     10.6381:      1.8529:      0.0001:    YES   
*:           8944:N[CH](CC1=CNC2=C1C=CC=N2)C(O)=O                                                                                                                                                                                                     :      8.7246:     16.5870:     13.4918:      3.0952:      0.0001:    YES   
*:           8983:CN1NC(=O)C[CH]1C2=CC=CC=C2                                                                                                                                                                                                          :      5.3797:     11.0960:      9.7939:      1.3021:      0.0001:    YES   
*:           8998:OC(=O)CNC(=N)CC1=CC=CC=C1                                                                                                                                                                                                           :      5.8049:     11.1000:     10.2640:      0.8360:      0.0000:    YES   
*:           9000:OC1=C[N+](=NO1)CCC2=CC=CC=C2                                                                                                                                                                                                        :     10.2777:     14.2600:     15.2088:     -0.9488:      0.0001:    YES   
*:           9003:CN(C(=O)CSC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                        :      7.9843:      8.6760:     12.6734:     -3.9974:      0.0000:    YES   
*:           9008:CC(=O)NC1=CC=C(NCC(O)=O)C=C1                                                                                                                                                                                                        :      9.8460:     15.1480:     14.7316:      0.4164:      0.0000:    YES   
*:           9016:CC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                :      4.9352:     10.3680:      9.3025:      1.0655:      0.0001:    YES   
*:           9018:NC1=CC=C(C[CH](NC=O)C(O)=O)C=C1                                                                                                                                                                                                     :      8.9539:     15.7240:     13.7454:      1.9786:      0.0000:    YES   
*:           9064:CCSC1=NC2=NC(=NC(=C2C=N1)O)SCC                                                                                                                                                                                                      :      9.7249:     13.4390:     14.5977:     -1.1587:      0.0001:    YES   
*:           9077:CCOC(=O)C1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                               :     11.3812:     13.8450:     16.4288:     -2.5838:      0.0001:    YES   
*:           9163:CCCC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                              :      3.4874:      8.7450:      7.7019:      1.0431:      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   
*:           9237:CCOC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                               :      3.1612:      4.1770:      7.3413:     -3.1643:      0.0000:    YES   
*:           9261:COC(=O)C1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                          :      5.2071:      6.9170:      9.6031:     -2.6861:      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   
*:           9304:CC[CH](C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      2.9908:      8.7990:      7.1529:      1.6461:      0.0000:    YES   
*:           9318:CC(C)(C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      3.2432:      8.7990:      7.4320:      1.3670:      0.0000:    YES   
*:           9326:CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                                                                                                                            :      4.0335:      8.1240:      8.3056:     -0.1816:      0.0000:    YES   
*:           9361:OC(=O)CCNCC1=CC=CC=C1                                                                                                                                                                                                               :      4.6815:     10.8760:      9.0221:      1.8539:      0.0000:    YES   
*:           9398:CNC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      6.2622:     10.8760:     10.7695:      0.1065:      0.0000:    YES   
*:           9400:NC(=O)OCCCC1=CC=CC=C1                                                                                                                                                                                                               :      4.4515:      8.2490:      8.7678:     -0.5188:      0.0000:    YES   
*:           9427:CCOC(=O)COC1=CC(=CC=C1)N                                                                                                                                                                                                            :      4.2403:      8.5990:      8.5343:      0.0647:      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   
*:           9447:COC(=O)C=C(CN1C(=O)CCC1=O)OC                                                                                                                                                                                                        :      7.4300:     10.9910:     12.0606:     -1.0696:      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   
*:           9468:CCOC(=O)C1=CC=C(NC(N)=N)C=C1                                                                                                                                                                                                        :      7.3900:     12.9590:     12.0164:      0.9426:      0.0000:    YES   
*:           9483:COC1=CC=CC(=C1OC)C=NNC(N)=O                                                                                                                                                                                                         :      7.3554:     12.5590:     11.9781:      0.5809:      0.0000:    YES   
*:           9484:CC(C)OC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                       :      9.2437:     12.4110:     14.0657:     -1.6547:      0.0000:    YES   
*:           9524:C1C[CH]2C[CH]1[CH]3CC=C[CH]23                                                                                                                                                                                                       :     -0.3882:      1.3980:      3.4173:     -2.0193:      0.0001:    YES   
*:           9532:CCN(CC)C1=CC=C(C=C1)N=O                                                                                                                                                                                                             :      3.9308:      5.8010:      8.1921:     -2.3911:      0.0000:    YES   
*:           9548:C[CH]1CCC(CC1)=C2NC(=S)NC2=O                                                                                                                                                                                                        :      4.1466:      7.5590:      8.4308:     -0.8718:      0.0001:    YES   
*:           9559:CC[CH](CO)NC(=O)C1=CC=CN=C1                                                                                                                                                                                                         :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9567:C[CH]([CH](O)C1=CC=CC=C1)N(C)N=O                                                                                                                                                                                                    :      5.9435:     10.9710:     10.4172:      0.5538:      0.0000:    YES   
*:           9568:CCOC1=C(NCC(N)=O)C=CC=C1                                                                                                                                                                                                            :      6.2667:     12.0020:     10.7745:      1.2275:      0.0000:    YES   
*:           9570:CCC1(CC=CC)C(=O)NC(=S)NC1=O                                                                                                                                                                                                         :      5.3334:      8.3770:      9.7427:     -1.3657:      0.0001:    YES   
*:           9578:COC(=O)C1=C(C)NC(=C1C)C(C)=NO                                                                                                                                                                                                       :      6.3105:     11.2030:     10.8230:      0.3800:      0.0001:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                      :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9586:OCCNC1=CC(=O)C(=CC1=O)NCCO                                                                                                                                                                                                          :      9.6470:     18.5930:     14.5116:      4.0814:      0.0000:    YES   
*:           9587:OCC(CO)(CO)NC(=O)C1=CC=CN=C1                                                                                                                                                                                                        :      8.6834:     18.1380:     13.4463:      4.6917:      0.0000:    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   
*:           9629:OC[CH](O)[CH](O)[CH](O)C=NNC1=C2N=CNC2=NC=N1                                                                                                                                                                                        :     16.9127:     20.9830:     22.5440:     -1.5610:      0.0001:    YES   
*:           9670:CCOC1=CC=C(OCC)C=C1                                                                                                                                                                                                                 :      1.8390:      4.4790:      5.8796:     -1.4006:      0.0000:    YES   
*:           9686:C[CH](O)[C](C)(O)C1=CC=CC=C1                                                                                                                                                                                                        :      4.5956:      7.7300:      8.9271:     -1.1971:      0.0000:    YES   
*:           9714:COC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                           :      5.5373:      7.1800:      9.9682:     -2.7882:      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   
*:           9732:COC(=O)[CH]1CCC(=O)[CH](C1)C(=O)OC                                                                                                                                                                                                  :      5.0389:      9.5380:      9.4172:      0.1208:      0.0000:    YES   
*:           9763:CN1C[CH]2[CH]3C[CH](C=C3)[CH]2C1                                                                                                                                                                                                    :      2.0983:      4.6990:      6.1663:     -1.4673:      0.0001:    YES   
*:           9772:C[N+](C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                         :      7.5807:     16.1140:     12.2272:      3.8868:      0.0000:    YES   
*:           9785:CC(C)(N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                          :      4.4959:     10.2810:      8.8168:      1.4642:      0.0000:    YES   
*:           9833:CCOC(=O)C(C#N)=C(CC)OCC                                                                                                                                                                                                             :      4.8399:      7.1540:      9.1972:     -2.0432:      0.0001:    YES   
*:           9842:COC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                                    :      8.9595:     13.1490:     13.7515:     -0.6025:      0.0000:    YES   
*:           9867:COCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                          :      8.4065:     13.1760:     13.1402:      0.0358:      0.0001:    YES   
*:           9889:CC(=C)[CH]1CCC(=CC1)C                                                                                                                                                                                                               :     -0.2682:      0.4200:      3.5500:     -3.1300:      0.0000:    YES   
*:           9899:NCCNCCC1=CC=CC=C1                                                                                                                                                                                                                   :      4.5354:      9.6140:      8.8605:      0.7535:      0.0000:    YES   
*:           9906:COC1=CC=C(C[CH](C)NN)C=C1                                                                                                                                                                                                           :      3.9980:      9.5750:      8.2665:      1.3085:      0.0000:    YES   
*:           9922:CCC1(CC(C)C)C(=O)NC(=S)NC1=O                                                                                                                                                                                                        :      4.9956:      8.3210:      9.3693:     -1.0483:      0.0000:    YES   
*:           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   
*:           9968:CC(=C)[CH]1CC[C]2(C)O[CH]2C1                                                                                                                                                                                                        :      1.1548:      3.3470:      5.1231:     -1.7761:      0.0000:    YES   
*:           9976:CC(=O)C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                         :      0.3850:      4.1550:      4.2721:     -0.1171:      0.0000:    YES   
*:           9983:C[CH]1C=CCC[CH]1CC(O)=C                                                                                                                                                                                                             :      1.8948:      4.1020:      5.9412:     -1.8392:      0.0000:    YES   
*:           9998:CC(=O)OC1(CCCCC1)C=C                                                                                                                                                                                                                :      2.3040:      3.3780:      6.3937:     -3.0157:      0.0000:    YES   
*:          10003:CC(=O)[CH]1C[CH](CC=O)C1(C)C                                                                                                                                                                                                        :      1.3597:      6.9590:      5.3497:      1.6093:      0.0000:    YES   
*:          10005:CCOC(=O)[C]1(C)CCCCC1=O                                                                                                                                                                                                             :      1.4893:      6.6700:      5.4929:      1.1771:      0.0000:    YES   
*:          10032:CC1(C)OC(=O)C[CH]1CCCC(O)=O                                                                                                                                                                                                         :      4.7831:      8.5020:      9.1344:     -0.6324:      0.0000:    YES   
*:          10111:C[CH]1CC[CH]2CCCC[CH]12                                                                                                                                                                                                             :     -0.9105:      0.4570:      2.8399:     -2.3829:      0.0000:    YES   
*:          10112:C1CCC(C1)C2CCCC2                                                                                                                                                                                                                    :     -0.4174:      0.4570:      3.3851:     -2.9281:      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   
*:          10179:CCCCCC(=O)CC(=O)CC                                                                                                                                                                                                                  :      1.1720:      6.8630:      5.1422:      1.7208:      0.0000:    YES   
*:          10186:CC1(C)[CH]2CC[C](C)(OO)[CH]1C2                                                                                                                                                                                                      :      0.6063:      4.7700:      4.5168:      0.2532:      0.0001:    YES   
*:          10197:CC(C)(C)C(=O)C(=O)C(C)(C)C                                                                                                                                                                                                          :      1.2836:      5.9670:      5.2655:      0.7015:      0.0000:    YES   
*:          10219:CC(C)C1CCC(CC1)C(O)=O                                                                                                                                                                                                               :      2.0338:      5.6330:      6.0949:     -0.4619:      0.0000:    YES   
*:          10224:C(CCC[CH]1CO1)CC[CH]2CO2                                                                                                                                                                                                            :      0.8799:      5.3460:      4.8192:      0.5268:      0.0000:    YES   
*:          10225:CCCC(=O)[CH](C(C)C)C(C)=O                                                                                                                                                                                                           :      0.2873:      6.8630:      4.1641:      2.6989:      0.0000:    YES   
*:          10227:C[CH]1CCOC2(CCCCC2)O1                                                                                                                                                                                                               :      1.5052:      4.1460:      5.5106:     -1.3646:      0.0000:    YES   
*:          10235:CCOC(=O)C(C)(C)C(=O)C(C)C                                                                                                                                                                                                           :      1.7596:      6.3130:      5.7919:      0.5211:      0.0000:    YES   
*:          10240:CCOC(=O)[CH](CO)C1CCCC1                                                                                                                                                                                                             :      2.0340:      7.6880:      6.0952:      1.5928:      0.0000:    YES   
*:          10259:CCCCOC(=O)COC(=O)CCC                                                                                                                                                                                                                :      2.3526:      4.9140:      6.4474:     -1.5334:      0.0000:    YES   
*:          10270:CCOC(OCC)C=CC(=O)OCC                                                                                                                                                                                                                :      3.8500:      6.6330:      8.1028:     -1.4698:      0.0000:    YES   
*:          10286:CCC[CH](NC(C)(C)C)C#C                                                                                                                                                                                                               :      1.4630:      4.7010:      5.4639:     -0.7629:      0.0001:    YES   
*:          10365:C1CN(CCO1)CCN2CCOCC2                                                                                                                                                                                                                :      5.4529:     11.9470:      9.8748:      2.0722:      0.0000:    YES   
*:          10407:CCCCCCCCCC=O                                                                                                                                                                                                                        :     -0.9227:      3.1840:      2.8264:      0.3576:      0.0000:    YES   
*:          10415:CC(C)[CH]1CC[CH](C1)[CH](C)O                                                                                                                                                                                                        :      0.5750:      4.8180:      4.4822:      0.3358:      0.0000:    YES   
*:          10433:CC[C](C)(O)C=C[C](C)(O)CC                                                                                                                                                                                                           :      3.5985:      5.9550:      7.8248:     -1.8698:      0.0000:    YES   
*:          10434:CCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                                                :      1.0533:      3.7900:      5.0110:     -1.2210:      0.0000:    YES   
*:          10449:CCCCCCCCCOC=O                                                                                                                                                                                                                       :     -0.3324:      2.6350:      3.4790:     -0.8440:      0.0000:    YES   
*:          10454:CCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                                          :      1.8032:      3.7900:      5.8400:     -2.0500:      0.0000:    YES   
*:          10455:CCCCCC[CH](C)CC(O)=O                                                                                                                                                                                                                :      1.4496:      5.2770:      5.4491:     -0.1721:      0.0000:    YES   
*:          10464:CCCCC(C)(C)SCCC(O)=O                                                                                                                                                                                                                :      2.2266:      7.3720:      6.3081:      1.0639:      0.0000:    YES   
*:          10466:CCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                                               :      3.9900:      6.0840:      8.2575:     -2.1735:      0.0000:    YES   
*:          10467:CCCCCC(=O)O[CH](C)COC                                                                                                                                                                                                               :      2.8422:      4.9510:      6.9887:     -2.0377:      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   
*:          10489:CC(C)[CH]1CC[CH](C)C[CH]1N                                                                                                                                                                                                          :     -0.4330:      4.3690:      3.3678:      1.0012:      0.0000:    YES   
*:          10498:CCCCN(CCCC)C(C)=O                                                                                                                                                                                                                   :      1.5949:      6.5300:      5.6097:      0.9203:      0.0000:    YES   
*:          10507:C[N+]1(CCCCC1)C[CH](O)C=C                                                                                                                                                                                                           :      8.3380:     16.7620:     13.0644:      3.6976:      0.0000:    YES   
*:          10552:CCCCCC[CH](O)CCC                                                                                                                                                                                                                    :      0.9882:      4.2620:      4.9389:     -0.6769:      0.0000:    YES   
*:          10567:OCCSCCCCCCSCCO                                                                                                                                                                                                                      :      2.2589:     10.0890:      6.3438:      3.7452:      0.0000:    YES   
*:          10569:CCOC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                                            :      1.1636:      7.9550:      5.1329:      2.8221:      0.0000:    YES   
*:          10582:CCC(CC)SC(CC)CC                                                                                                                                                                                                                     :     -0.9479:      2.1200:      2.7985:     -0.6785:      0.0000:    YES   
*:          10584:SCCCCCCCCCCS                                                                                                                                                                                                                        :     -0.1738:      2.9240:      3.6544:     -0.7304:      0.0000:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                                                                         :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10602:CC(C)(CO)NCCNC(C)(C)CO                                                                                                                                                                                                              :      6.5449:     13.4380:     11.0821:      2.3559:      0.0000:    YES   
*:          10605:CN(C)CCC(=O)OCC[N+](C)(C)C                                                                                                                                                                                                          :     10.5377:     18.2610:     15.4963:      2.7647:      0.0000:    YES   
*:          10624:OC(=O)C1=NC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                                             :      5.9912:     13.2620:     10.4699:      2.7921:      0.0001:    YES   
*:          10628:OC(=O)C1=C2C=CC=CC2=NC=C1[N+]([O-])=O                                                                                                                                                                                               :      5.7898:     13.2620:     10.2473:      3.0147:      0.0001:    YES   
*:          10687:OC1=NC2=C(C=C1)C=C3OCOC3=C2                                                                                                                                                                                                         :      5.2536:     13.0800:      9.6546:      3.4254:      0.0001:    YES   
*:          10701:OS(=O)(=O)C1=CC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                                         :      6.3368:     12.0140:     10.8520:      1.1620:      0.0001:    YES   
*:          10708:O=C1NC2(NC(=O)C1=O)NC3=CC=CC=C3S2                                                                                                                                                                                                   :     11.9625:     14.0840:     17.0714:     -2.9874:      0.0001:    YES   
*:          10724:N#CCC1=C(CC#N)C=CC=C1                                                                                                                                                                                                               :      4.0697:      8.9470:      8.3457:      0.6013:      0.0001:    YES   
*:          10728:O=C(C1=CC=NN1)C2=CC=CC=C2                                                                                                                                                                                                           :      3.5829:      8.8760:      7.8076:      1.0684:      0.0000:    YES   
*:          10746:O=C1CN(C(=S)N1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                     :      5.1043:      8.1210:      9.4895:     -1.3685:      0.0001:    YES   
*:          10784:NC1=C2N=CNC2=NC(=N1)C3=CC=CN=C3                                                                                                                                                                                                     :     10.8221:     17.1520:     15.8107:      1.3413:      0.0001:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                            :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10821:OC(=O)C=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                         :      5.1931:     10.8240:      9.5876:      1.2364:      0.0000:    YES   
*:          10859:SC1=C2C=CC=C(S)C2=CC=C1                                                                                                                                                                                                             :      1.7929:      5.3060:      5.8286:     -0.5226:      0.0000:    YES   
*:          10874:NC1=C2C=CC(=CC2=CC=C1)O                                                                                                                                                                                                             :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10878:NC1=C2C(=CC=CC2=CC=C1)O                                                                                                                                                                                                             :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10910:OC(=O)C=CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                          :      5.8590:     13.8180:     10.3238:      3.4942:      0.0000:    YES   
*:          10969:CC(=O)OCC1=C(C=C2OCOC2=C1)[N+]([O-])=O                                                                                                                                                                                              :      6.3840:     10.1880:     10.9042:     -0.7162:      0.0001:    YES   
*:          10989:NC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                                     :     15.9614:     23.3750:     21.4924:      1.8826:      0.0001:    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   
*:          11011:CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O                                                                                                                                                                                                     :      8.5762:     18.9710:     13.3278:      5.6432:      0.0001:    YES   
*:          11025:CN1C=NC(=C1S(=O)(=O)OC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                                       :     10.0439:     10.7570:     14.9504:     -4.1934:      0.0001:    YES   
*:          11036:CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                              :      0.9074:      3.2370:      4.8497:     -1.6127:      0.0000:    YES   
*:          11037:N#CCCN1C=CC2=C1C=CC=C2                                                                                                                                                                                                              :      4.2653:      7.9830:      8.5619:     -0.5789:      0.0001:    YES   
*:          11042:NNC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                          :      5.9931:     12.0440:     10.4721:      1.5719:      0.0000:    YES   
*:          11064:CC1=C(C)N=C2C=C(C=CC2=N1)C(O)=O                                                                                                                                                                                                     :      5.5700:     11.1560:     10.0044:      1.1516:      0.0001:    YES   
*:          11083:NN=C(C1=CC=CS1)C2=CC=CC=C2                                                                                                                                                                                                          :      4.0483:      7.4850:      8.3220:     -0.8370:      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   
*:          11121:O=C1C=CC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                                             :      1.8784:      8.4630:      5.9232:      2.5398:      0.0001:    YES   
*:          11124:CC1=CC=C(C=C1)C(=O)OCC#C                                                                                                                                                                                                            :      3.2887:      5.0780:      7.4822:     -2.4042:      0.0001:    YES   
*:          11137:OC1=C(C=CC=C1)C=C2CCOC2=O                                                                                                                                                                                                           :      3.0684:      9.5260:      7.2387:      2.2873:      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   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                                                                                                           :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11195:CC1=CC=C(C=C1)N2C(=O)CCC2=O                                                                                                                                                                                                         :      4.3196:      6.8420:      8.6219:     -1.7799:      0.0000:    YES   
*:          11201:CCOC1=C(OC(C)=O)C=CC(=C1)C#N                                                                                                                                                                                                        :      5.3555:      7.3080:      9.7672:     -2.4592:      0.0001:    YES   
*:          11211:COC1=CC2=C(C=C1OC)C(=CO)C(=O)N2                                                                                                                                                                                                     :      6.4456:     15.1730:     10.9723:      4.2007:      0.0000:    YES   
*:          11212:CCC(=CC1=CC2=C(OCO2)C=C1)[N+]([O-])=O                                                                                                                                                                                               :      4.5481:      8.0760:      8.8745:     -0.7985:      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   
*:          11231:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)N=C2                                                                                                                                                                                               :      8.8189:     16.3900:     13.5961:      2.7939:      0.0001:    YES   
*:          11234:CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O                                                                                                                                                                                                     :      7.8463:     15.4470:     12.5208:      2.9262:      0.0001:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                                    :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    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   
*:          11310:C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.8152:      7.4850:      8.0644:     -0.5794:      0.0001:    YES   
*:          11331:CCOC(=O)C1=NC2=C(C(=N1)N)C(=NN2C)CC#N                                                                                                                                                                                               :     10.6589:     17.2400:     15.6302:      1.6098:      0.0001:    YES   
*:          11357:OC1=CC2=C(CCCCC2=O)C=C1                                                                                                                                                                                                             :      2.4075:      9.0580:      6.5080:      2.5500:      0.0000:    YES   
*:          11360:CC(=O)O[CH]1CCC2=C1C=CC=C2                                                                                                                                                                                                          :      2.9917:      5.0390:      7.1539:     -2.1149:      0.0000:    YES   
*:          11363:C[CH](C=C)C1=C(O)C(=CC=C1)C=O                                                                                                                                                                                                       :      3.1320:      5.4710:      7.3091:     -1.8381:      0.0000:    YES   
*:          11368:COC1=CC2=C(C=C1)C(=O)CCC2                                                                                                                                                                                                           :      2.3106:      6.4260:      6.4010:      0.0250:      0.0000:    YES   
*:          11375:CCOC(=O)C=C(S)C1=CC=CC=C1                                                                                                                                                                                                           :      1.6755:      6.1850:      5.6988:      0.4862:      0.0000:    YES   
*:          11384:CCOC(=O)[CH]1O[CH]1C2=CC=CC=C2                                                                                                                                                                                                      :      2.7306:      6.6640:      6.8653:     -0.2013:      0.0000:    YES   
*:          11403:COC1=CC2=C(OCO2)C=C1CC=C                                                                                                                                                                                                            :      4.0156:      6.2700:      8.2859:     -2.0159:      0.0000:    YES   
*:          11413:OC(=O)C[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      4.9380:     12.2370:      9.3056:      2.9314:      0.0000:    YES   
*:          11417:COC(=O)COC1=CC(=CC=C1)C(C)=O                                                                                                                                                                                                        :      3.0406:      8.0100:      7.2080:      0.8020:      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   
*:          11435:COC1=CC=C(C=C1)C(C)(C)C#N                                                                                                                                                                                                           :      2.5536:      6.5900:      6.6696:     -0.0796:      0.0001:    YES   
*:          11443:CCC1=CC(=C(OC)C=C1)CC#N                                                                                                                                                                                                             :      3.5014:      6.6700:      7.7174:     -1.0474:      0.0001:    YES   
*:          11475:C[CH](NC(=S)SCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                    :      4.8900:      9.0730:      9.2525:     -0.1795:      0.0001:    YES   
*:          11481:OC(=O)CCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                                          :      5.4337:     13.0920:      9.8536:      3.2384:      0.0000:    YES   
*:          11507:CC(=O)N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      6.3569:     12.4080:     10.8742:      1.5338:      0.0000:    YES   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                         :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11571:C[CH](NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)S(O)(=O)=O                                                                                                                                                                                  :     14.9378:     16.8660:     20.3608:     -3.4948:      0.0001:    YES   
*:          11574:CC(CCC(O)=O)=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                   :      8.4161:     13.1110:     13.1508:     -0.0398:      0.0001:    YES   
*:          11596:CCCC1=NC2=CC(=CC=C2N1)C                                                                                                                                                                                                             :      3.6048:      6.1040:      7.8318:     -1.7278:      0.0000:    YES   
*:          11598:CC(C)(C)C1=NC2=CC=CC=C2N1                                                                                                                                                                                                           :      3.1216:      6.0240:      7.2976:     -1.2736:      0.0000:    YES   
*:          11617:[O-][N+](=O)C1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                                   :      3.9809:      6.4570:      8.2475:     -1.7905:      0.0000:    YES   
*:          11625:CC(C)C1=CC=C(C=C1)C=NNC(O)=O                                                                                                                                                                                                        :      6.1903:     10.2850:     10.6901:     -0.4051:      0.0000:    YES   
*:          11630:CC1(C(=O)NC(=S)NC1=O)C2=CCCCC2                                                                                                                                                                                                      :      6.3985:      8.5360:     10.9203:     -2.3843:      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   
*:          11689:O=C1N[CH](CCS(=O)(=O)NNC2=CC=CC=C2)C(=O)N1                                                                                                                                                                                          :     12.3858:     15.7380:     17.5394:     -1.8014:      0.0001:    YES   
*:          11711:COC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                               :      0.9392:      3.5200:      4.8848:     -1.3648:      0.0000:    YES   
*:          11735:CC[CH](C)OC(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      2.2282:      4.0900:      6.3098:     -2.2198:      0.0000:    YES   
*:          11737:COC1=CC=C(C[CH](C)C=O)C=C1                                                                                                                                                                                                          :      1.1661:      6.2430:      5.1356:      1.1074:      0.0000:    YES   
*:          11743:C1COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                                              :      2.2391:      5.4990:      6.3219:     -0.8229:      0.0000:    YES   
*:          11749:CC[CH](CC(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      3.2032:      6.9870:      7.3877:     -0.4007:      0.0000:    YES   
*:          11754:CCC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      3.2032:      6.9870:      7.3877:     -0.4007:      0.0000:    YES   
*:          11790:COC1=C(OC)C=C(CC(C)=O)C=C1                                                                                                                                                                                                          :      2.8982:      7.8540:      7.0506:      0.8034:      0.0000:    YES   
*:          11800:COCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                            :      1.9817:      6.2250:      6.0373:      0.1877:      0.0000:    YES   
*:          11837:COC1=CC(=O)C=C(OC)C1(O)CC(C)=O                                                                                                                                                                                                      :      6.1311:     14.4990:     10.6246:      3.8744:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                                         :      4.5907:      8.5700:      8.9217:     -0.3517:      0.0000:    YES   
*:          11895:CN(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      5.6921:     10.5360:     10.1394:      0.3966:      0.0000:    YES   
*:          11903:COC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                                             :      5.0041:      8.6400:      9.3787:     -0.7387:      0.0000:    YES   
*:          11905:CC1=C(C)C=C(NC(=O)CCO)C=C1                                                                                                                                                                                                          :      4.8553:     12.4380:      9.2142:      3.2238:      0.0000:    YES   
*:          11934:CCCCNC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                            :      5.9624:      9.7060:     10.4381:     -0.7321:      0.0000:    YES   
*:          11945:C[CH](O)C(=O)N(CCO)C1=CC=CC=C1                                                                                                                                                                                                      :      6.8919:      8.8960:     11.4658:     -2.5698:      0.0000:    YES   
*:          11958:COC1=C(OC)C=C(CCNC=O)C=C1                                                                                                                                                                                                           :      5.7825:     10.9000:     10.2393:      0.6607:      0.0000:    YES   
*:          11974:CCCCN(C(S)=S)C1=CC=CC=C1                                                                                                                                                                                                            :      0.9964:      2.6720:      4.9480:     -2.2760:      0.0000:    YES   
*:          11979:CCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                         :      4.9924:      8.4500:      9.3658:     -0.9158:      0.0001:    YES   
*:          11989:CCC=NNS(=O)(=O)C1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                 :      6.8954:     11.6420:     11.4696:      0.1724:      0.0001:    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   
*:          12024:NC1=NC=NC2=C1N=CN2[C]3(CO)O[CH](CO)[CH](O)[CH]3O                                                                                                                                                                                    :     16.8778:     23.2680:     22.5055:      0.7625:      0.0001:    YES   
*:          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   
*:          12049:CC(C)OC(=O)NN(C)C1=CC=CC=C1                                                                                                                                                                                                         :      6.2289:      8.4830:     10.7328:     -2.2498:      0.0000:    YES   
*:          12050:CCCNCCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12069:CCCC1(CC(C)=C)C(=O)NC(=S)NC1=O                                                                                                                                                                                                      :      5.2160:      8.2530:      9.6129:     -1.3599:      0.0001:    YES   
*:          12089:CCOC(=O)C1=CC(=CC(=C1)NS(C)(=O)=O)NS(C)(=O)=O                                                                                                                                                                                       :      7.0052:     11.6660:     11.5910:      0.0750:      0.0001:    YES   
*:          12092:CN(C)C(=S)SCNC1=C(C)C=CC=C1                                                                                                                                                                                                         :      4.3706:      5.4660:      8.6783:     -3.2123:      0.0001:    YES   
*:          12102:CCCCN1C(=S)NC2=C1N(C)C(=O)N(C)C2=O                                                                                                                                                                                                  :      8.8629:      9.6930:     13.6447:     -3.9517:      0.0001:    YES   
*:          12129:CCCCOCC1=CC=CC=C1                                                                                                                                                                                                                   :      0.1861:      3.7880:      4.0522:     -0.2642:      0.0000:    YES   
*:          12150:CCC(=O)OC1(CCCCC1)C#C                                                                                                                                                                                                               :      2.2907:      4.0350:      6.3790:     -2.3440:      0.0001:    YES   
*:          12179:CCOC(=O)[CH]1[CH](CC(C)C)OC(=O)C1=O                                                                                                                                                                                                 :      4.0962:      8.5200:      8.3750:      0.1450:      0.0000:    YES   
*:          12185:CCCCCC1=NC(=CC=C1)C                                                                                                                                                                                                                 :      1.3157:      4.5730:      5.3010:     -0.7280:      0.0000:    YES   
*:          12202:CCC[CH](C)CC1=CC=CN=C1                                                                                                                                                                                                              :      0.5800:      4.4930:      4.4877:      0.0053:      0.0000:    YES   
*:          12265:CCCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                          :      7.6702:     11.0000:     12.3261:     -1.3261:      0.0001:    YES   
*:          12279:CCCCCCSC1=NC2=C(N)N=CN=C2N1                                                                                                                                                                                                         :      8.2297:     14.0740:     12.9448:      1.1292:      0.0001:    YES   
*:          12312:OC(=O)CCC[CH]1CC[CH]2NC(=O)N[CH]2C1                                                                                                                                                                                                 :      6.0128:     13.7330:     10.4939:      3.2391:      0.0001:    YES   
*:          12333:CC(=C)CN(CC(C)=C)C1=NC(=NC(=N1)N)N                                                                                                                                                                                                  :      9.5769:     10.4440:     14.4341:     -3.9901:      0.0001:    YES   
*:          12356:CC1=C[C](C)(CCC1)CCC(O)=O                                                                                                                                                                                                           :      2.3464:      5.4930:      6.4405:     -0.9475:      0.0000:    YES   
*:          12358:C=CCCC(OCC=C)OCC=C                                                                                                                                                                                                                  :      2.4084:      3.6950:      6.5091:     -2.8141:      0.0000:    YES   
*:          12388:COCCOC(=O)CC(=C)C(=O)OCCOC                                                                                                                                                                                                          :      4.6702:     10.0790:      9.0095:      1.0695:      0.0000:    YES   
*:          12398:CCCC1(CCC)CC(=O)NC(=O)C1                                                                                                                                                                                                            :      3.6142:      6.7350:      7.8422:     -1.1072:      0.0000:    YES   
*:          12425:CCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                           :      5.7425:      7.8210:     10.1950:     -2.3740:      0.0000:    YES   
*:          12432:CC(=O)N(CCCN1CCOCC1)C(C)=O                                                                                                                                                                                                          :      5.4237:     12.1220:      9.8426:      2.2794:      0.0000:    YES   
*:          12438:CC1(C)NC(=N)SC2(C)CCC1CC2                                                                                                                                                                                                           :      3.4296:      8.0000:      7.6381:      0.3619:      0.0000:    YES   
*:          12472:CCC[CH](C)C(=O)OC1CCCC1                                                                                                                                                                                                             :      1.1250:      3.1270:      5.0902:     -1.9632:      0.0000:    YES   
*:          12503:OCCCC[CH]1COC2(CCCC2)O1                                                                                                                                                                                                             :      2.1222:      8.4600:      6.1927:      2.2673:      0.0000:    YES   
*:          12504:CCOC[CH]1COC2(CCCCC2)O1                                                                                                                                                                                                             :      1.9495:      6.0780:      6.0018:      0.0762:      0.0000:    YES   
*:          12506:CCCCCC(C)(CC(O)=O)CC(O)=O                                                                                                                                                                                                           :      5.3601:     10.4060:      9.7723:      0.6337:      0.0000:    YES   
*:          12509:CCOC(=O)C(C(=O)OCC)C(C)(C)C                                                                                                                                                                                                         :      3.1789:      5.6400:      7.3609:     -1.7209:      0.0000:    YES   
*:          12511:CCOC(=O)CC1(C)OCC(C)(C)CO1                                                                                                                                                                                                          :      2.7614:      6.5360:      6.8993:     -0.3633:      0.0000:    YES   
*:          12535:CC(C)C(C#N)(C(C)C)C(C)C                                                                                                                                                                                                             :      0.9054:      3.4080:      4.8475:     -1.4395:      0.0001:    YES   
*:          12540:CCCCN(CCCC)CC#C                                                                                                                                                                                                                     :      1.3994:      4.3610:      5.3936:     -1.0326:      0.0001:    YES   
*:          12553:CCCCCOC(=O)N1CCCCC1                                                                                                                                                                                                                 :      1.9630:      6.2140:      6.0166:      0.1974:      0.0000:    YES   
*:          12561:CCOC(=O)C(CCN(C)C)C(=O)OCC                                                                                                                                                                                                          :      5.6121:      9.1920:     10.0509:     -0.8589:      0.0000:    YES   
*:          12564:CCCCC[C]1(C)OC[CH](COC(N)=O)O1                                                                                                                                                                                                      :      5.4071:     10.0600:      9.8242:      0.2358:      0.0000:    YES   
*:          12571:CCCCCCCCCCSC#N                                                                                                                                                                                                                      :      1.4024:      3.2510:      5.3969:     -2.1459:      0.0001:    YES   
*:          12575:CC1CCC(CC1)C(C)(C)C                                                                                                                                                                                                                 :     -0.9998:     -0.0210:      2.7412:     -2.7622:      0.0000:    YES   
*:          12598:CCCCCCCCCC(C)=O                                                                                                                                                                                                                     :     -1.0401:      3.3210:      2.6966:      0.6244:      0.0000:    YES   
*:          12622:CCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                             :      0.6264:      3.6680:      4.5390:     -0.8710:      0.0000:    YES   
*:          12624:CCCC[CH](CC)C(=O)OCCC                                                                                                                                                                                                               :      1.1309:      2.7720:      5.0967:     -2.3247:      0.0000:    YES   
*:          12640:CCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                                 :      0.0420:      3.6680:      3.8929:     -0.2249:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                                                  :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12646:CCCCC[CH](CCC)COC=O                                                                                                                                                                                                                 :     -0.6751:      2.5130:      3.1002:     -0.5872:      0.0000:    YES   
*:          12652:CCCC1OCC(C)(CCC)CO1                                                                                                                                                                                                                 :      0.0420:      3.6680:      3.8929:     -0.2249:      0.0000:    YES   
*:          12653:CCCCCOC(=O)CCCCC                                                                                                                                                                                                                    :      0.3525:      2.7720:      4.2362:     -1.4642:      0.0000:    YES   
*:          12655:CCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                                               :      0.9073:      3.6680:      4.8496:     -1.1816:      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   
*:          12685:COC[CH]1O[CH](OC)[CH](OC)[CH](OC)[CH]1OC                                                                                                                                                                                            :      6.2370:     12.7850:     10.7417:      2.0433:      0.0001:    YES   
*:          12728:OCCCCCCCCCCCO                                                                                                                                                                                                                       :      0.0245:      5.7770:      3.8736:      1.9034:      0.0000:    YES   
*:          12769:CC1=C(C#N)C(=O)OC2=C1C=CC=C2                                                                                                                                                                                                        :      5.9862:      7.6140:     10.4644:     -2.8504:      0.0001:    YES   
*:          12790:COC1=CC=C(C=C1)C=C(C#N)C#N                                                                                                                                                                                                          :      5.2451:      9.0900:      9.6452:     -0.5552:      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   
*:          12802:N#CC1(C#N)[CH]2CC[CH](C2)C1(C#N)C#N                                                                                                                                                                                                 :      8.1803:     14.6350:     12.8901:      1.7449:      0.0002:    YES   
*:          12803:OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                     :      7.4387:     16.1320:     12.0702:      4.0618:      0.0001:    YES   
*:          12810:OC1=NC(=C2NC(=S)N(C3=CC=CC=C3)C2=N1)S                                                                                                                                                                                               :      8.2894:     12.6220:     13.0107:     -0.3887:      0.0001:    YES   
*:          12813:OC1=C2NC(=S)N(C3=CC=CC=C3)C2=C(O)N=N1                                                                                                                                                                                               :      9.7956:     17.1880:     14.6758:      2.5122:      0.0001:    YES   
*:          12822:OC(=O)C1=C(N=C(N1)N=NC2=CC=C(C=C2)S(O)(=O)=O)C(O)=O                                                                                                                                                                                 :     16.2822:     23.7120:     21.8470:      1.8650:      0.0001:    YES   
*:          12843:OC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                           :      3.1364:      7.9750:      7.3139:      0.6611:      0.0000:    YES   
*:          12864:NC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                           :      4.2540:      9.6660:      8.5494:      1.1166:      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   
*:          12879:NC1=CC2=C(C=CC=C2)C=C1C(O)=O                                                                                                                                                                                                        :      6.1949:     11.4270:     10.6952:      0.7318:      0.0000:    YES   
*:          12887:O=C1N(C[CH]2CO2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                   :      5.3833:     10.3130:      9.7979:      0.5151:      0.0001:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                                                      :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12898:COC1=CC=C(C=C1)C=C2SC(=O)NC2=O                                                                                                                                                                                                      :      6.4093:      8.2090:     10.9322:     -2.7232:      0.0001:    YES   
*:          12929:C(OC1=C2N=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                                    :      9.0999:     11.4610:     13.9067:     -2.4457:      0.0001:    YES   
*:          12940:C1CC2=C3C1=CC=CC3=CC=C2                                                                                                                                                                                                             :      1.8710:      3.5500:      5.9149:     -2.3649:      0.0000:    YES   
*:          12968:[O-][N+](=O)C1=CC=C(CC2=NC=CC=C2)C=C1                                                                                                                                                                                               :      4.0425:      8.6060:      8.3157:      0.2903:      0.0001:    YES   
*:          12979:NC(=O)[CH](C#N)[CH]1CC(=O)OC2=C1C=CC=C2                                                                                                                                                                                             :      8.4415:     14.5780:     13.1788:      1.3992:      0.0001:    YES   
*:          13000:OC1=CC(=C(N=NC2=CC=C(C=C2)S(O)(=O)=O)C(=C1)O)O                                                                                                                                                                                      :     14.1122:     23.1110:     19.4480:      3.6630:      0.0001:    YES   
*:          13013:OC1=C2C=NN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                    :      7.2926:     13.4560:     11.9087:      1.5473:      0.0001:    YES   
*:          13021:OC1=NC2=C(N=CN2)C(=N1)SCC3=CC=CC=C3                                                                                                                                                                                                 :      8.1883:     14.7240:     12.8989:      1.8251:      0.0001:    YES   
*:          13025:COC1=CC=C(OC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                   :      9.2140:     11.6310:     14.0329:     -2.4019:      0.0001:    YES   
*:          13035:OC1=CC(=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O)O                                                                                                                                                                                      :      9.2664:     19.6380:     14.0908:      5.5472:      0.0001:    YES   
*:          13041:CC1=CC=C(SC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                    :      7.5828:     10.3040:     12.2296:     -1.9256:      0.0001:    YES   
*:          13045:SC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                    :      7.3669:      8.8890:     11.9909:     -3.1019:      0.0001:    YES   
*:          13090:OC(=O)CSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                       :      3.8323:      9.9430:      8.0832:      1.8598:      0.0000:    YES   
*:          13132:N[CH]1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                         :      2.5787:      7.5360:      6.6974:      0.8386:      0.0001:    YES   
*:          13167:CC(=O)NC1=C2C=CC=CC2=C(O)C=C1                                                                                                                                                                                                       :      7.2566:     13.2030:     11.8689:      1.3341:      0.0000:    YES   
*:          13171:CC(=O)N1C=C(C(C)=O)C2=C1C=CC=C2                                                                                                                                                                                                     :      4.3629:      9.1390:      8.6698:      0.4692:      0.0000:    YES   
*:          13174:CCOC1=C(C=CC=C1)C=C2SC(=S)NC2=O                                                                                                                                                                                                     :      3.9064:      9.7900:      8.1651:      1.6249:      0.0001:    YES   
*:          13176:CCOC1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                                                                                      :      5.3445:     11.0030:      9.7550:      1.2480:      0.0000:    YES   
*:          13182:NC(=O)C1=CC=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                                      :      5.3037:     11.9280:      9.7099:      2.2181:      0.0000:    YES   
*:          13193:CC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      7.1154:     10.1490:     11.7128:     -1.5638:      0.0000:    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   
*:          13230:CC(=O)OC1=C2C=CC(=CC2=C(OC(C)=O)N=N1)N                                                                                                                                                                                              :      9.6826:     13.8450:     14.5509:     -0.7059:      0.0001:    YES   
*:          13242:C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                                    :      9.6823:     13.9140:     14.5506:     -0.6366:      0.0001:    YES   
*:          13255:COC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                   :     10.1961:     14.6400:     15.1186:     -0.4786:      0.0001:    YES   
*:          13265:NC1=C2N=C(NC2=NC=N1)SCC3=CC=CC=C3                                                                                                                                                                                                   :      9.4210:     15.7830:     14.2617:      1.5213:      0.0001:    YES   
*:          13279:C(CC1=CC=CC=N1)C2=NC=CC=C2                                                                                                                                                                                                          :      2.5791:      8.9630:      6.6978:      2.2652:      0.0000:    YES   
*:          13288:OC1=CC2=C(C=C1)N=C3CCCCC3=N2                                                                                                                                                                                                        :      3.7499:     10.5510:      7.9921:      2.5589:      0.0001:    YES   
*:          13296:O[CH]([CH](O)C1=CC=CC=N1)C2=CC=CC=N2                                                                                                                                                                                                :      5.7681:     14.8360:     10.2233:      4.6127:      0.0001:    YES   
*:          13297:COC1=CC=C(C=C1)N2N=C(C)C=CC2=O                                                                                                                                                                                                      :      4.2538:      8.4790:      8.5493:     -0.0703:      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   
*:          13318:CN(C)C(=S)SCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                :      6.2067:      7.7800:     10.7082:     -2.9282:      0.0001:    YES   
*:          13320:CC[CH]1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                :      8.5589:     11.9790:     13.3087:     -1.3297:      0.0001:    YES   
*:          13321:CCOC(=O)C1=C(O)N(N=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      8.2023:     13.9240:     12.9144:      1.0096:      0.0000:    YES   
*:          13327:CCOC(=O)C1=NN(C=C1O)C2=CC=CC=C2                                                                                                                                                                                                     :      6.8942:     13.9240:     11.4683:      2.4557:      0.0000:    YES   
*:          13334:COC1(CC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                                  :      7.0017:     11.1100:     11.5871:     -0.4771:      0.0001:    YES   
*:          13364:NC1=CC=C(SC2=CC=C(N)C=C2)C=C1                                                                                                                                                                                                       :      5.5692:     11.4070:     10.0034:      1.4036:      0.0001:    YES   
*:          13369:NC1=CC(=C(C=C1)N=NC2=CC=CC=C2)N                                                                                                                                                                                                     :      7.2510:     11.7350:     11.8627:     -0.1277:      0.0001:    YES   
*:          13386:NNC1=C2N(CC3=CC=CC=C3)C=NC2=NC=N1                                                                                                                                                                                                   :     10.3959:     15.2970:     15.3395:     -0.0425:      0.0001:    YES   
*:          13387:NC1=NC(=C2N=CN(CC3=CC=CC=C3)C2=N1)N                                                                                                                                                                                                 :     10.7108:     12.8180:     15.6877:     -2.8697:      0.0001:    YES   
*:          13388:N=C(NC1=CC=CC=N1)C(=N)NC2=CC=CC=N2                                                                                                                                                                                                  :      8.2979:     18.3130:     13.0201:      5.2929:      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   
*:          13418:CC(=O)[CH]1C(=O)O[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                     :      5.2240:     10.6070:      9.6218:      0.9852:      0.0001:    YES   
*:          13448:CC1=C(OCC=C)C(=CC(=C1)C#N)C                                                                                                                                                                                                         :      4.3301:      5.3080:      8.6335:     -3.3255:      0.0001:    YES   
*:          13457:OC(=O)CCCC1=CNC2=C1C=CC=C2                                                                                                                                                                                                          :      5.4827:     10.8930:      9.9078:      0.9852:      0.0000:    YES   
*:          13466:CC1=CC2=C(NC(=C2CC(O)=O)C)C=C1                                                                                                                                                                                                      :      7.0060:     11.0530:     11.5918:     -0.5388:      0.0000:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                                                                                      :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13485:CC(=O)NC1=CC=C(C=C1)C(=O)CCC(O)=O                                                                                                                                                                                                   :      7.9783:     15.9550:     12.6668:      3.2882:      0.0000:    YES   
*:          13504:CC(=O)N[CH]1C(=NN(C1=O)C2=CC=CC=C2)C                                                                                                                                                                                                :      7.4474:      9.0220:     12.0798:     -3.0578:      0.0001:    YES   
*:          13542:C1CN(CCO1)CSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                                     :      6.7711:     10.7620:     11.3321:     -0.5701:      0.0001:    YES   
*:          13571:COC(=O)CCC1=CC=C(C=C1)N(N=O)C(C)=O                                                                                                                                                                                                  :      6.3910:     10.6060:     10.9120:     -0.3060:      0.0000:    YES   
*:          13578:OC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                   :     11.3953:     13.9590:     16.4443:     -2.4853:      0.0000:    YES   
*:          13592:CC1=NC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1C                                                                                                                                                                                             :      8.4604:     13.2650:     13.1998:      0.0652:      0.0001:    YES   
*:          13604:CNC1=CC(=NC(=N1)N)SCC2=CC=CC=C2                                                                                                                                                                                                     :      8.3142:      9.5850:     13.0381:     -3.4531:      0.0001:    YES   
*:          13611:CC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                           :      1.4666:      5.0320:      5.4679:     -0.4359:      0.0000:    YES   
*:          13615:CCCC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                              :      0.9927:      5.6860:      4.9440:      0.7420:      0.0000:    YES   
*:          13630:OC(=O)CC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                          :      2.2296:      7.3790:      6.3114:      1.0676:      0.0000:    YES   
*:          13640:CCC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                                             :      2.5581:      4.8630:      6.6745:     -1.8115:      0.0000:    YES   
*:          13667:CCOC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                                            :      3.1484:      4.3150:      7.3271:     -3.0121:      0.0000:    YES   
*:          13694:OC(=O)C(CCCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                       :      4.9302:     12.1140:      9.2970:      2.8170:      0.0000:    YES   
*:          13725:CCCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                            :      1.7796:      5.1160:      5.8139:     -0.6979:      0.0001:    YES   
*:          13736:CN1C(=O)CCC2=C1C=C(C)C(=C2)C                                                                                                                                                                                                        :      3.6168:      7.1260:      7.8449:     -0.7189:      0.0000:    YES   
*:          13747:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=O                                                                                                                                                                                                     :      3.6705:     10.4520:      7.9043:      2.5477:      0.0000:    YES   
*:          13776:CCN(CC)C(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                      :      6.3477:     10.6600:     10.8640:     -0.2040:      0.0000:    YES   
*:          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   
*:          13815:CC1(COC(CC2=CC=CC=C2)OC1)[N+]([O-])=O                                                                                                                                                                                               :      3.6390:      8.6180:      7.8696:      0.7484:      0.0001:    YES   
*:          13820:CCCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                :      2.8316:      6.3720:      6.9769:     -0.6049:      0.0000:    YES   
*:          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   
*:          13846:CCC(CN)(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                                         :      4.4104:      7.4670:      8.7224:     -1.2554:      0.0001:    YES   
*:          13847:C[CH](CC1=CC=CC=C1)NNC(=O)CC#N                                                                                                                                                                                                      :      7.1735:     14.2180:     11.7771:      2.4409:      0.0001:    YES   
*:          13849:CCOC1=CC=C(C=CC=NNC(N)=S)C=C1                                                                                                                                                                                                       :      4.5489:      8.7100:      8.8755:     -0.1655:      0.0001:    YES   
*:          13850:S=C1NC2=C(C=CC=C2)N1CN3CCOCC3                                                                                                                                                                                                       :      6.6055:      8.3190:     11.1490:     -2.8300:      0.0001:    YES   
*:          13859:CCOC1=CC=C(N[CH]2CNC(=O)NC2=O)C=C1                                                                                                                                                                                                  :     10.3780:     14.0320:     15.3198:     -1.2878:      0.0001:    YES   
*:          13884:C1CCC(CC1)C2=CC=CC=C2                                                                                                                                                                                                               :      0.0451:      1.9670:      3.8963:     -1.9293:      0.0000:    YES   
*:          13892:O=C(NN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                           :      3.8334:     10.3370:      8.0844:      2.2526:      0.0000:    YES   
*:          13908:COC(=O)CCC(C)=NNC1=CC=CC=C1                                                                                                                                                                                                         :      4.5318:      7.5470:      8.8566:     -1.3096:      0.0000:    YES   
*:          13922:CCCNCC(=O)NC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                      :      9.6275:     15.0060:     14.4900:      0.5160:      0.0000:    YES   
*:          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   
*:          13961:COC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)OC                                                                                                                                                                                :     15.4881:     19.0380:     20.9691:     -1.9311:      0.0002:    YES   
*:          13964:CC(C)C1=C2C=C(C)C(=C1)N=NC(=C(N)N=N2)N                                                                                                                                                                                              :      8.3370:     19.1170:     13.0633:      6.0537:      0.0001:    YES   
*:          13989:CC(C)(C)OC=CC1=CC=CC=C1                                                                                                                                                                                                             :      1.3501:      3.2210:      5.3391:     -2.1181:      0.0000:    YES   
*:          13992:CCCCSCC(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      1.7576:      6.6110:      5.7896:      0.8214:      0.0000:    YES   
*:          14027:CCC(CC)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      3.3096:      6.8630:      7.5054:     -0.6424:      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   
*:          14077:CCCOC(=O)[CH](O)CC1=CC=CC=C1                                                                                                                                                                                                        :      3.8202:      5.2870:      8.0699:     -2.7829:      0.0000:    YES   
*:          14107:CCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                        :      4.9150:      7.1820:      9.2802:     -2.0982:      0.0000:    YES   
*:          14115:CCCCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                      :      8.0414:     16.4650:     12.7365:      3.7285:      0.0000:    YES   
*:          14118:CCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                          :      3.4010:      6.2520:      7.6064:     -1.3544:      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   
*:          14145:CCCC(=O)N(CC)C1=CC=CC=C1                                                                                                                                                                                                            :      2.8369:      6.5290:      6.9828:     -0.4538:      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   
*:          14174:O=C(CCN1CCCCC1)C2=CC=CS2                                                                                                                                                                                                            :      2.4733:      8.4410:      6.5808:      1.8602:      0.0001:    YES   
*:          14175:NC1=C(S[CH]2CCCC[CH]2O)C=CC=C1                                                                                                                                                                                                      :      3.6090:     11.4330:      7.8364:      3.5966:      0.0001:    YES   
*:          14200:CCOC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                                            :      4.8580:      8.5170:      9.2172:     -0.7002:      0.0000:    YES   
*:          14203:CNC(=O)OC1=CC(=CC(=C1)C)C(C)C                                                                                                                                                                                                       :      5.7009:      7.1620:     10.1491:     -2.9871:      0.0000:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                                                        :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14210:CC(C)OC(=O)NC1=C(C)C(=CC=C1)C                                                                                                                                                                                                       :      5.2483:      7.3290:      9.6486:     -2.3196:      0.0000:    YES   
*:          14211:CC1C(=C(C)NC(=C1C(C)=O)C)C(C)=O                                                                                                                                                                                                     :      3.5816:     10.6140:      7.8060:      2.8080:      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   
*:          14316:CC(=O)N1CC[N+](C)(C)C2=C1C=CC=C2                                                                                                                                                                                                    :      9.4535:     18.1640:     14.2977:      3.8663:      0.0000:    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   
*:          14428:C=CCOC(=O)CCCCC(=O)OCC=C                                                                                                                                                                                                            :      3.5941:      5.7750:      7.8199:     -2.0449:      0.0000:    YES   
*:          14553:CC(=O)CC(C)=NCCN=C(C)CC(C)=O                                                                                                                                                                                                        :      2.9682:      9.2250:      7.1280:      2.0970:      0.0000:    YES   
*:          14565:C[CH](O)CN(C[CH](C)O)S(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                        :     11.4545:     14.5240:     16.5099:     -1.9859:      0.0001:    YES   
*:          14569:O=C(OCCOC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                                      :      7.5599:     13.3120:     12.2042:      1.1078:      0.0000:    YES   
*:          14586:CC(C)[CH]1CC[CH](C)C[C]1(O)C#C                                                                                                                                                                                                      :      1.2039:      5.4790:      5.1774:      0.3016:      0.0001:    YES   
*:          14587:OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C(=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                 :     18.7323:     17.0970:     24.5556:     -7.4586:      0.0001:    YES   
*:          14618:CCOC(=O)C([CH]1CCCCO1)C(=O)OCC                                                                                                                                                                                                      :      4.1954:      8.8300:      8.4847:      0.3453:      0.0000:    YES   
*:          14619:CC1(C)OC[CH](O1)[CH]2O[CH]3OC(C)(C)O[CH]3[CH]2O                                                                                                                                                                                     :      7.0145:     15.7570:     11.6012:      4.1558:      0.0002:    YES   
*:          14643:CCCCCCCCC(=O)OCCC#N                                                                                                                                                                                                                 :      3.0413:      6.1540:      7.2088:     -1.0548:      0.0001:    YES   
*:          14656:CCOC(=O)O[CH](C)CNC(=O)[CH](C)OC(=O)OCC                                                                                                                                                                                             :     11.0974:     10.2930:     16.1150:     -5.8220:      0.0000:    YES   
*:          14661:CCCCNC1=NC(=NC2=C1N=NN2CCCC)N                                                                                                                                                                                                       :     10.1506:     11.0440:     15.0683:     -4.0243:      0.0001:    YES   
*:          14682:C1CCC(CC1)CCCCCC2=NN=NN2                                                                                                                                                                                                            :      2.9467:      5.2960:      7.1041:     -1.8081:      0.0000:    YES   
*:          14710:CC1(C)O[CH]2O[CH]([CH](COS(C)(=O)=O)OS(C)(=O)=O)[CH](OS(C)(=O)=O)[CH]2O1                                                                                                                                                            :     15.4460:     20.0090:     20.9225:     -0.9135:      0.0001:    YES   
*:          14725:CC(C)[C](C)(O)C#C[C](C)(O)C(C)C                                                                                                                                                                                                     :      3.4949:      6.8570:      7.7103:     -0.8533:      0.0001:    YES   
*:          14742:C[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                                           :      1.6650:      3.9000:      5.6872:     -1.7872:      0.0000:    YES   
*:          14748:C[CH](CCOCC=O)CCC=C(C)C                                                                                                                                                                                                             :      0.2020:      4.1260:      4.0698:      0.0562:      0.0000:    YES   
*:          14751:CCOC(=O)[CH](C(C)C)C(=O)CC(C)C                                                                                                                                                                                                      :      1.3294:      6.0670:      5.3162:      0.7508:      0.0000:    YES   
*:          14784:CCCCOCCOCCOC(=O)CC(C)=O                                                                                                                                                                                                             :      1.8486:     10.1760:      5.8902:      4.2858:      0.0000:    YES   
*:          14793:CN[CH](C[CH](C)CC(C)(C)C)C#C                                                                                                                                                                                                        :      0.9743:      4.4560:      4.9236:     -0.4676:      0.0001:    YES   
*:          14819:CCCCCC[C](C)(CC(N)=O)CC(O)=O                                                                                                                                                                                                        :      4.5969:     11.9710:      8.9285:      3.0425:      0.0000:    YES   
*:          14839:CN(C)C[CH]1CCC[CH](CN(C)C)C1=O                                                                                                                                                                                                      :      4.0929:     10.6540:      8.3713:      2.2827:      0.0000:    YES   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                                                                              :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14847:CCOC(=O)NCCCCCCNC(=O)OCC                                                                                                                                                                                                            :      8.4959:      8.9280:     13.2390:     -4.3110:      0.0000:    YES   
*:          14850:CC(C)NC(=O)OCCOCCOC(=O)NC(C)C                                                                                                                                                                                                       :      8.6038:     10.9830:     13.3583:     -2.3753:      0.0000:    YES   
*:          14855:CC(C)(C)C(=O)C(C)(C)C(C)(C)C                                                                                                                                                                                                        :     -0.2164:      3.1970:      3.6072:     -0.4102:      0.0000:    YES   
*:          14862:CO[CH]1C[CH](C)CC[CH]1C(C)(C)C                                                                                                                                                                                                      :     -0.9188:      2.1900:      2.8307:     -0.6407:      0.0000:    YES   
*:          14924:CCCCCCCCCS(=O)(=O)CCC(O)=O                                                                                                                                                                                                          :      4.5789:      9.2260:      8.9086:      0.3174:      0.0000:    YES   
*:          14955:CCCCCCCCCCCN1N=NNC1=N                                                                                                                                                                                                               :      4.8760:      8.8210:      9.2371:     -0.4161:      0.0000:    YES   
*:          14961:CCCN1CCN(CCCCO)C[CH]1C                                                                                                                                                                                                              :      4.6495:     11.6740:      8.9867:      2.6873:      0.0000:    YES   
*:          14976:CCCC(O)(CCC)CC(C)(C)C                                                                                                                                                                                                               :      1.0043:      4.0160:      4.9568:     -0.9408:      0.0000:    YES   
*:          15012:CCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                                           :      7.9294:     15.5470:     12.6127:      2.9343:      0.0000:    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   
*:          15068:[O-][N+](=O)C1=CC(=C(OC2=C(C=CC=C2)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                                                   :      7.6874:     11.1400:     12.3452:     -1.2052:      0.0001:    YES   
*:          15083:OC1=NC2=C(C=C1)C=C3C=CC=CC3=N2                                                                                                                                                                                                      :      4.6739:     14.0390:      9.0137:      5.0253:      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   
*:          15129:O=S1(=O)C2=CC=CC=C2OC3=C1C=CC=C3                                                                                                                                                                                                    :      3.7616:      7.6060:      8.0051:     -0.3991:      0.0001:    YES   
*:          15185:OC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1                                                                                                                                                                              :      7.8164:     13.4290:     12.4878:      0.9412:      0.0001:    YES   
*:          15215:OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                   :      5.3046:      9.5290:      9.7110:     -0.1820:      0.0000:    YES   
*:          15216:NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                                                          :      5.6978:      9.6330:     10.1456:     -0.5126:      0.0001:    YES   
*:          15218:CCC1=NC2=C(N1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                                :      6.7021:     11.4880:     11.2559:      0.2321:      0.0001:    YES   
*:          15258:[O-][N+](=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                           :      8.4499:     12.1260:     13.1882:     -1.0622:      0.0001:    YES   
*:          15274:C1C2=CC=CC=C2OC3=C1C=CC=C3                                                                                                                                                                                                          :      2.8732:      4.3210:      7.0229:     -2.7019:      0.0000:    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   
*:          15294:OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                                     :      4.5944:      5.7750:      8.9257:     -3.1507:      0.0000:    YES   
*:          15328:OC1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                                                                        :      2.8600:      7.9910:      7.0083:      0.9827:      0.0000:    YES   
*:          15330:O=CNC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      4.3480:      9.1880:      8.6534:      0.5346:      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   
*:          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   
*:          15403:NC(=S)NN=C1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                    :      5.2426:      8.7900:      9.6424:     -0.8524:      0.0001:    YES   
*:          15434:O=C(NCC1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                       :      5.1634:     12.2890:      9.5548:      2.7342:      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   
*:          15462:CC1=C(C=CC(=C1)O)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                         :     10.6342:     15.1030:     15.6029:     -0.4999:      0.0001:    YES   
*:          15475:CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                                                 :      8.6606:     15.9670:     13.4210:      2.5460:      0.0001:    YES   
*:          15499:NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC(=CC=C2O)[N+]([O-])=O                                                                                                                                                                               :     11.7874:     16.8790:     16.8779:      0.0011:      0.0001:    YES   
*:          15563:C(CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15580:O[CH](CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.7831:     10.5160:      8.0288:      2.4872:      0.0000:    YES   
*:          15590:O[CH](CN1C=CC=CC1=O)C2=CC=CC=C2                                                                                                                                                                                                     :      5.4346:     13.0100:      9.8546:      3.1554:      0.0000:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                                                        :      6.9646:      8.4610:     11.5461:     -3.0851:      0.0000:    YES   
*:          15609:CC(=O)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      5.4041:     10.5750:      9.8209:      0.7541:      0.0000:    YES   
*:          15622:CN(C(C)=O)C1=C2C(=CC=C1)C=CC=C2S(O)(=O)=O                                                                                                                                                                                           :      9.4039:     14.2390:     14.2428:     -0.0038:      0.0001:    YES   
*:          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   
*:          15679:NC1=NC2=C(N=CN2)C(=N1)SCCC3=CC=CC=C3                                                                                                                                                                                                :      9.1599:     10.5190:     13.9730:     -3.4540:      0.0001:    YES   
*:          15713:CC1=CC=C(NC(=O)NCC2=CC=CO2)C=C1                                                                                                                                                                                                     :      7.8007:     10.4060:     12.4704:     -2.0644:      0.0001:    YES   
*:          15759:CC(C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                         :      3.4136:      7.4270:      7.6204:     -0.1934:      0.0000:    YES   
*:          15768:O=C(CCC1=CC=CO1)CCC2=CC=CO2                                                                                                                                                                                                         :      2.4501:      6.2460:      6.5552:     -0.3092:      0.0000:    YES   
*:          15780:COC1=C(OC)C=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                                      :      4.1104:      8.0000:      8.3907:     -0.3907:      0.0000:    YES   
*:          15781:CC(=O)OCC1=CC2=C(OCO2)C=C1CC=C                                                                                                                                                                                                      :      5.9623:      7.6230:     10.4380:     -2.8150:      0.0000:    YES   
*:          15789:O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4                                                                                                                                                                                 :      7.9938:     15.4100:     12.6839:      2.7261:      0.0002:    YES   
*:          15791:COC1=C(OC)C=C(C=C1)C(=O)[CH]2COC(=O)C2                                                                                                                                                                                              :      5.1809:     10.3210:      9.5741:      0.7469:      0.0000:    YES   
*:          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   
*:          15800:C[CH]1CCC2=C(C1)NC3=CC=CC=C23                                                                                                                                                                                                       :      3.5326:      5.9550:      7.7519:     -1.7969:      0.0001:    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   
*:          15865:CC1=CC(=NC=C1)NC(=N)NC2=CC(=CC=N2)C                                                                                                                                                                                                 :      9.1734:     16.8300:     13.9880:      2.8420:      0.0001:    YES   
*:          15875:C1C[CH](CC=C1)C=NNC2=CC=CC=C2                                                                                                                                                                                                       :      3.2395:      4.9670:      7.4278:     -2.4608:      0.0000:    YES   
*:          15892:C[C]1(CCOCC2=CC=CC=C2)NC(=O)NC1=O                                                                                                                                                                                                   :      7.6901:     11.4600:     12.3481:     -0.8881:      0.0001:    YES   
*:          15910:C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                                     :      3.0011:      9.1820:      7.1643:      2.0177:      0.0001:    YES   
*:          15930:CCN(CC)CCOC(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      8.4385:     14.6070:     13.1755:      1.4315:      0.0001:    YES   
*:          15957:O=C(CC1=CC=CC=C1)OC[CH]2CCCO2                                                                                                                                                                                                       :      2.9345:      7.6680:      7.0906:      0.5774:      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   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                                                                                    :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          15990:CCOC(=O)CCC1(C)OC2=CC=CC=C2O1                                                                                                                                                                                                       :      4.4430:      7.3340:      8.7584:     -1.4244:      0.0000:    YES   
*:          16003:CCOC(=O)C(CC#C)(CC#C)C(=O)OCC                                                                                                                                                                                                       :      3.7693:      7.2100:      8.0136:     -0.8036:      0.0001:    YES   
*:          16008:COC1=CC2=C(C[CH]([CH](CO)[CH]2O)C(O)=O)C=C1                                                                                                                                                                                         :      7.4596:     14.4000:     12.0933:      2.3067:      0.0001:    YES   
*:          16020:CCC[C](C)(C#N)C1=CC=C(OC)C=C1                                                                                                                                                                                                       :      3.1342:      6.3440:      7.3114:     -0.9674:      0.0001:    YES   
*:          16034:CC(C)C(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                                                         :      2.6739:      6.8420:      6.8025:      0.0395:      0.0000:    YES   
*:          16038:O[CH]1CC2=CC=CC=C2[CH]1N3CCOCC3                                                                                                                                                                                                     :      3.7992:     12.3210:      8.0466:      4.2744:      0.0001:    YES   
*:          16052:CCOC(=O)N(CC1=CC=CC=C1)C2CC2                                                                                                                                                                                                        :      4.2837:      7.7990:      8.5823:     -0.7833:      0.0000:    YES   
*:          16061:CCC(CC)(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                    :      6.6828:     11.6500:     11.2345:      0.4155:      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   
*:          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   
*:          16131:COC1=CC2=C(CCC[CH]2CC(=O)NN)C=C1                                                                                                                                                                                                    :      5.8374:     12.5950:     10.3000:      2.2950:      0.0000:    YES   
*:          16136:O[CH]1[CH](CNC2=C1C=CC=C2)N3CCOCC3                                                                                                                                                                                                  :      7.2125:     15.4750:     11.8201:      3.6549:      0.0001:    YES   
*:          16152:CCCCOC(=O)[CH]1CCC2=C(C1)C(=NC(=N2)O)O                                                                                                                                                                                              :      7.8931:     15.7770:     12.5726:      3.2044:      0.0001:    YES   
*:          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   
*:          16238:CCC1=CC(=C(C(O)=O)C(=C1)CC)CC                                                                                                                                                                                                       :      3.6169:      6.4670:      7.8451:     -1.3781:      0.0000:    YES   
*:          16256:CC(C)C1=CC=C(C=C1)C2OCCCO2                                                                                                                                                                                                          :      1.8428:      5.3330:      5.8838:     -0.5508:      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   
*:          16274:CO[CH](C)CCOC(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                     :      2.4680:      5.9790:      6.5749:     -0.5959:      0.0000:    YES   
*:          16302:CO[CH](C)CCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                    :      4.0333:      7.2500:      8.3055:     -1.0555:      0.0000:    YES   
*:          16305:CCCCOCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                         :      4.2300:      6.7830:      8.5229:     -1.7399:      0.0000:    YES   
*:          16321:CS(=O)(=O)O[CH]1[CH](O)[CH](O)CO[CH]1OCC2=CC=CC=C2                                                                                                                                                                                  :     10.9814:     16.4110:     15.9868:      0.4242:      0.0001:    YES   
*:          16332:CCCCN(C(=O)CC)C1=CC=CC=C1                                                                                                                                                                                                           :      3.0564:      6.4060:      7.2254:     -0.8194:      0.0000:    YES   
*:          16355:C[CH]1CC(C)(C)N[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.5822:      6.3670:      7.8067:     -1.4397:      0.0001:    YES   
*:          16367:CCN(CC)CC1=CC(=CC=C1)OC(C)=O                                                                                                                                                                                                        :      4.3584:      7.2040:      8.6649:     -1.4609:      0.0000:    YES   
*:          16374:CCCCN(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                          :      4.6217:      5.8570:      8.9560:     -3.0990:      0.0000:    YES   
*:          16394:CCCNCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                         :      5.5776:      8.9630:     10.0127:     -1.0497:      0.0000:    YES   
*:          16412:CC(C)C[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                                                                                                                          :      5.3973:      9.3260:      9.8133:     -0.4873:      0.0001:    YES   
*:          16418:CC1=CC(=C(S)C=C1)CN2CCCCC2                                                                                                                                                                                                          :      2.2669:      6.4880:      6.3526:      0.1354:      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   
*:          16493:CCCCCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                 :      9.0890:     11.1170:     13.8947:     -2.7777:      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   
*:          16515:CC(C)=C[CH]1[CH](C(=O)OCC=C)C1(C)C                                                                                                                                                                                                  :      1.8390:      2.9910:      5.8796:     -2.8886:      0.0000:    YES   
*:          16552:CCN(CC)CCOC1=CC=C(C)C=C1                                                                                                                                                                                                            :      2.3245:      6.3890:      6.4163:     -0.0273:      0.0000:    YES   
*:          16566:O=C1NC2(CCCCC2)OC13CCCCC3                                                                                                                                                                                                           :      3.4926:      7.3510:      7.7077:     -0.3567:      0.0001:    YES   
*:          16577:CCOC(=O)CC[CH](NC(=O)OCC=C)C(=O)OCC                                                                                                                                                                                                 :      8.3486:     10.3970:     13.0762:     -2.6792:      0.0000:    YES   
*:          16586:CCCCCC(C)=NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                 :      5.0027:      8.6620:      9.3772:     -0.7152:      0.0001:    YES   
*:          16589:CCCC[CH](CC)CNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                     :      7.6054:     11.9590:     12.2546:     -0.2956:      0.0001:    YES   
*:          16610:CCN(CC)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                                           :      4.8719:     10.3770:      9.2326:      1.1444:      0.0000:    YES   
*:          16665:CC1=[N+](CCC2CCCCC2)C(=CS1)C                                                                                                                                                                                                        :      7.8725:      9.4960:     12.5498:     -3.0538:      0.0001:    YES   
*:          16668:CN1C(=O)N(C)C2=C(N(C)C(=N2)OCC[N+](C)(C)C)C1=O                                                                                                                                                                                      :     16.5307:     22.9960:     22.1217:      0.8743:      0.0001:    YES   
*:          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   
*:          16674:CCCCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                         :      5.4504:      7.5730:      9.8721:     -2.2991:      0.0000:    YES   
*:          16683:CN1C(=O)N(C)C2=C(N(C)C(=N2)NCC[N+](C)(C)C)C1=O                                                                                                                                                                                      :     17.5128:     24.8790:     23.2074:      1.6716:      0.0001:    YES   
*:          16688:CCCCCCC(C)=CCCC(C)=O                                                                                                                                                                                                                :     -1.0243:      3.0580:      2.7142:      0.3438:      0.0000:    YES   
*:          16760:CCCCC#CCN(CCC)CCC                                                                                                                                                                                                                   :      1.1073:      4.4110:      5.0707:     -0.6597:      0.0001:    YES   
*:          16773:CCCCN(CCCC)C(=O)[CH](C)OC(C)=O                                                                                                                                                                                                      :      3.9619:      8.1800:      8.2266:     -0.0466:      0.0000:    YES   
*:          16780:CCOC(=O)C[N+]1(CCCCC1)CC(=O)OCC                                                                                                                                                                                                     :      9.9601:     14.9670:     14.8577:      0.1093:      0.0000:    YES   
*:          16785:N=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                                             :      4.6673:      9.4280:      9.0063:      0.4217:      0.0000:    YES   
*:          16800:CC(C)CCC[CH](C)CCCC(C)=O                                                                                                                                                                                                            :     -1.5873:      3.0740:      2.0917:      0.9823:      0.0000:    YES   
*:          16806:CCCCCCCCCCCCOC(S)=S                                                                                                                                                                                                                 :     -2.2253:      3.3550:      1.3864:      1.9686:      0.0000:    YES   
*:          16812:CCC[CH]1O[C](C)(CCC)OC[CH]1CC                                                                                                                                                                                                       :      1.4133:      3.4210:      5.4090:     -1.9880:      0.0000:    YES   
*:          16821:CCCC[CH](CC)COC(=O)CCCC                                                                                                                                                                                                             :     -0.1362:      2.5260:      3.6959:     -1.1699:      0.0000:    YES   
*:          16829:CCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                               :     -0.2501:      3.4210:      3.5700:     -0.1490:      0.0000:    YES   
*:          16849:CCCCCC[CH]1OC[CH](CCCCO)O1                                                                                                                                                                                                          :      1.8996:      7.8570:      5.9466:      1.9104:      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   
*:          16871:CCCCCCCCCCCC(=O)NCO                                                                                                                                                                                                                 :      2.7806:      9.5160:      6.9205:      2.5955:      0.0000:    YES   
*:          16876:COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C                                                                                                                                                                                                     :      8.4255:     16.1310:     13.1612:      2.9698:      0.0000:    YES   
*:          16914:CCCCCCCCCC[N+](C)(C)C                                                                                                                                                                                                               :      4.7815:     11.4720:      9.1326:      2.3394:      0.0000:    YES   
*:          16932:O=C1C=CC(=O)N1C2=C3N=CC=CC3=CC=C2                                                                                                                                                                                                   :      5.3938:     11.3800:      9.8095:      1.5705:      0.0001:    YES   
*:          16938:OC1=C(C=C(C=C1)[N+]([O-])=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                                       :      6.4754:     13.9280:     11.0052:      2.9228:      0.0001:    YES   
*:          16971:O=C(CC#N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                      :      3.5162:      9.4010:      7.7338:      1.6672:      0.0001:    YES   
*:          16984:OC1=CC(=C2C(=N1)C=CC3=C2C=CC=C3)O                                                                                                                                                                                                   :      5.8585:     15.1380:     10.3233:      4.8147:      0.0001:    YES   
*:          16997:OC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                               :      7.0672:     13.7030:     11.6595:      2.0435:      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   
*:          17042:O=C1NC(=O)[C]2(CC3=CC=CC4=CC=CC2=C34)N1                                                                                                                                                                                             :      7.1300:     11.2200:     11.7290:     -0.5090:      0.0001:    YES   
*:          17050:NC1=CC=C(O)C2=C1C(=O)C3=C(C(=CC=C3O)N)C2=O                                                                                                                                                                                          :     12.0169:     17.1670:     17.1316:      0.0354:      0.0001:    YES   
*:          17056:OC(=O)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                  :      7.7070:     21.3210:     12.3668:      8.9542:      0.0001:    YES   
*:          17065:[O-][N+](=O)C1=CC=C(C=C1)C=NN=CC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                            :      5.7568:      9.2220:     10.2109:     -0.9889:      0.0001:    YES   
*:          17092:O=C(SSC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.2192:      6.5230:      7.4054:     -0.8824:      0.0001:    YES   
*:          17108:CC1=CC(=O)C(=CC1=O)C2=CC(=O)C(=CC2=O)C                                                                                                                                                                                              :      6.0344:     16.1270:     10.5177:      5.6093:      0.0000:    YES   
*:          17178:OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                                :      6.6942:     13.6090:     11.2471:      2.3619:      0.0000:    YES   
*:          17196:CC(=O)OC1=CC=C2C(=C1C)OC(=O)C3=C2OC(=N3)C                                                                                                                                                                                           :      9.1248:     10.0680:     13.9343:     -3.8663:      0.0001:    YES   
*:          17213:CC1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                        :      0.8569:      3.6540:      4.7938:     -1.1398:      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   
*:          17245:CCOC(=O)C(=CC1=CNC2=C1C=CC=C2)C#N                                                                                                                                                                                                   :      7.5883:     11.6970:     12.2356:     -0.5386:      0.0001:    YES   
*:          17268:COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                                      :      6.5908:     12.5450:     11.1328:      1.4122:      0.0001:    YES   
*:          17305:O=C1CCCC2=C1C=CC3=C2C=CC=C3                                                                                                                                                                                                         :      2.0539:      6.2080:      6.1172:      0.0908:      0.0000:    YES   
*:          17310:O=C1CCCC2=CC=C3C=CC=CC3=C12                                                                                                                                                                                                         :      1.7145:      6.2080:      5.7420:      0.4660:      0.0001:    YES   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                                     :      3.7724:      4.8480:      8.0170:     -3.1690:      0.0000:    YES   
*:          17340:OC(=O)[CH](SC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.4420:     10.0250:      7.6518:      2.3732:      0.0001:    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   
*:          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   
*:          17403:C[CH](O)C1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                                                                 :      6.4527:     10.8210:     10.9802:     -0.1592:      0.0001:    YES   
*:          17408:CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                     :      4.6674:      7.6020:      9.0064:     -1.4044:      0.0000:    YES   
*:          17418:OC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      5.4304:     11.7520:      9.8500:      1.9020:      0.0000:    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   
*:          17481:C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      0.8562:      3.1960:      4.7931:     -1.5971:      0.0000:    YES   
*:          17482:CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      0.8562:      3.1960:      4.7931:     -1.5971:      0.0000:    YES   
*:          17486:N=C(NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                       :      3.8315:      8.4880:      8.0824:      0.4056:      0.0000:    YES   
*:          17494:O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                      :      3.8436:      7.8730:      8.0957:     -0.2227:      0.0000:    YES   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17515:[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      5.0864:      9.5920:      9.4697:      0.1223:      0.0001:    YES   
*:          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   
*:          17563:CN1C(=O)N(C)C2=C(N=C(NCC3=CC=CC=C3)S2)C1=O                                                                                                                                                                                          :     10.8343:     15.9710:     15.8242:      0.1468:      0.0001:    YES   
*:          17602:CC1=C(O)C=CC(=C1)CC2=CC=CC=C2                                                                                                                                                                                                       :      3.4252:      7.2590:      7.6332:     -0.3742:      0.0000:    YES   
*:          17619:CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                                      :      3.4421:      7.1240:      7.6518:     -0.5278:      0.0000:    YES   
*:          17648:CC(=O)OC1=C2CC=CCC2=C(OC(C)=O)C=C1                                                                                                                                                                                                  :      5.9919:      6.1880:     10.4707:     -4.2827:      0.0000:    YES   
*:          17715:OC1=C(CNCC2=C(O)C=CC=C2)C=CC=C1                                                                                                                                                                                                     :      6.9064:     14.9320:     11.4818:      3.4502:      0.0000:    YES   
*:          17739:COC1=CC(=CC=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                                :     10.9333:     18.9100:     15.9337:      2.9763:      0.0000:    YES   
*:          17740:OS(=O)(=O)[CH](NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                            :      6.9915:     11.0620:     11.5758:     -0.5138:      0.0001:    YES   
*:          17750:CCOC(=O)C(=CC1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                      :      6.4788:     10.3660:     11.0091:     -0.6431:      0.0001:    YES   
*:          17760:NC(=N)N(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      6.0421:     10.6720:     10.5262:      0.1458:      0.0000:    YES   
*:          17787:S=C(NCCC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                                                                                     :      5.1492:     10.5720:      9.5392:      1.0328:      0.0001:    YES   
*:          17865:CCOC1=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=CC=C1                                                                                                                                                                                         :     11.1967:     16.8660:     16.2248:      0.6412:      0.0001:    YES   
*:          17881:O=C1C(=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4)N5CC5                                                                                                                                                                                          :     11.9258:     17.0740:     17.0309:      0.0431:      0.0003:    YES   
*:          17889:CC(=O)NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NC(C)=O                                                                                                                                                                                      :     14.3294:     19.5070:     19.6881:     -0.1811:      0.0001:    YES   
*:          17917:OC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCCC=C2                                                                                                                                                                                               :      4.3780:     11.4650:      8.6865:      2.7785:      0.0001:    YES   
*:          17926:O[C]1(CCCCC1=O)CC2=CC3=C(OCO3)C=C2                                                                                                                                                                                                  :      5.0113:      9.0030:      9.3866:     -0.3836:      0.0001:    YES   
*:          17931:CCCCC1=C(O)C(=C2OC(=O)C=C(C)C2=C1)O                                                                                                                                                                                                 :      7.1832:     12.5170:     11.7877:      0.7293:      0.0000:    YES   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                                      :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17959:C1CCN(CC1)CC2=COC3=C(O2)C=CC=C3                                                                                                                                                                                                     :      6.1260:      6.5770:     10.6190:     -4.0420:      0.0001:    YES   
*:          17973:COC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(=O)OC                                                                                                                                                                                            :      9.0098:     14.1080:     13.8071:      0.3009:      0.0001:    YES   
*:          17992:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)[CH]2CCOC2=O                                                                                                                                                                                    :     10.5976:     14.4980:     15.5625:     -1.0645:      0.0001:    YES   
*:          17994:CCOC(=O)C[CH](C(=O)OCC)C1=C(O)N=C2N=C(N)N=C(O)C2=N1                                                                                                                                                                                 :     14.3794:     22.5130:     19.7435:      2.7695:      0.0001:    YES   
*:          18006:COC1=CC=C(C=C1)[CH](C#N)N2CCCCC2                                                                                                                                                                                                    :      4.8148:     10.1270:      9.1694:      0.9576:      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   
*:          18072:CCOC1=C(C=CC=C1)C(=O)OC2CCCC2                                                                                                                                                                                                       :      3.5211:      5.4280:      7.7392:     -2.3112:      0.0000:    YES   
*:          18110:COC(=O)CCC[CH](SC1=CC=CC=C1)C(=O)OC                                                                                                                                                                                                 :      4.6790:      8.6820:      9.0193:     -0.3373:      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   
*:          18152:C[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                                  :      4.6063:      9.6070:      8.9389:      0.6681:      0.0000:    YES   
*:          18169:CCCCOC(=O)C1=CC=C(OC(=O)N(C)C)C=C1                                                                                                                                                                                                  :      5.9058:      8.9750:     10.3755:     -1.4005:      0.0000:    YES   
*:          18173:CC(C)C1=CC=C(C=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                                         :      3.1441:      8.4520:      7.3224:      1.1296:      0.0001:    YES   
*:          18176:COC1=CC(=CC(=C1OC)OC)[CH]2NC(=O)C(C)(C)O2                                                                                                                                                                                           :      7.8398:     12.4010:     12.5137:     -0.1127:      0.0001:    YES   
*:          18179:CCN(CCO)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC                                                                                                                                                                                               :      9.4377:     12.6400:     14.2802:     -1.6402:      0.0000:    YES   
*:          18199:CCCCCC[C]1(NC(=O)NC1=O)C2=CC=CN=C2                                                                                                                                                                                                  :      8.5343:     12.0420:     13.2814:     -1.2394:      0.0001:    YES   
*:          18216:CC(C)[CH]1CCC2=C1C(=CC=C2C)C                                                                                                                                                                                                        :      0.1898:      1.9630:      4.0564:     -2.0934:      0.0000:    YES   
*:          18294:CCCCCCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                          :      1.5507:      3.8010:      5.5608:     -1.7598:      0.0000:    YES   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                                 :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          18335:CCCCCCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                          :      1.9283:      3.5300:      5.9783:     -2.4483:      0.0000:    YES   
*:          18338:CC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                                     :      3.0847:      5.5850:      7.2568:     -1.6718:      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   
*:          18351:CCCCOCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                         :      1.5436:      5.8570:      5.5530:      0.3040:      0.0000:    YES   
*:          18352:CC(C)COCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                         :      1.5436:      6.2880:      5.5530:      0.7350:      0.0000:    YES   
*:          18355:COC1=CC=C(C=C1)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                                              :      3.0706:      6.4800:      7.2411:     -0.7611:      0.0001:    YES   
*:          18359:CCO[CH](C)OC1=CC=C(CCC(C)=O)C=C1                                                                                                                                                                                                    :      3.2969:      8.1880:      7.4914:      0.6966:      0.0000:    YES   
*:          18366:CCCCOCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                        :      3.1089:      7.1270:      7.2835:     -0.1565:      0.0000:    YES   
*:          18368:COC1=CC=C(C=C1OC)C2OCC(C)(C)CO2                                                                                                                                                                                                     :      3.0430:      7.8330:      7.2106:      0.6224:      0.0000:    YES   
*:          18400:CCCN(C)C(C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                      :      2.9661:      6.5210:      7.1257:     -0.6047:      0.0000:    YES   
*:          18429:CCCC(C)(C)COC(=O)C1=CC(=CC=C1)N                                                                                                                                                                                                     :      3.1216:      7.1730:      7.2976:     -0.1246:      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   
*:          18438:COC1=CC=C(C[CH](O)CN2CCOCC2)C=C1                                                                                                                                                                                                    :      5.5040:     13.1140:      9.9314:      3.1826:      0.0000:    YES   
*:          18450:CCOC(=O)COC1=CC(=CC=C1)N(CCO)CCO                                                                                                                                                                                                    :      6.5928:     12.5730:     11.1351:      1.4379:      0.0000:    YES   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                                 :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18496:CCN(CC)C1=CC(=O)C(=CC1=O)N(CC)CC                                                                                                                                                                                                    :      6.6887:     11.7900:     11.2411:      0.5489:      0.0000:    YES   
*:          18499:COCCCNCC(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                                                        :      6.8187:     12.1560:     11.3848:      0.7712:      0.0000:    YES   
*:          18519:CCCCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                               :      9.8389:     11.0590:     14.7238:     -3.6648:      0.0001:    YES   
*:          18523:CCCCCCN(N=O)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                          :     13.7880:     12.8790:     19.0896:     -6.2106:      0.0001:    YES   
*:          18528:CC(C)=CCCC1=CC[C](C)(CC1)C=O                                                                                                                                                                                                        :     -0.3528:      3.0150:      3.4565:     -0.4415:      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   
*:          18552:O=C(OC1CCCCC1)C(=O)OC2CCCCC2                                                                                                                                                                                                        :      3.8257:      5.0880:      8.0759:     -2.9879:      0.0000:    YES   
*:          18561:CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC                                                                                                                                                                                        :      9.1561:      9.3110:     13.9688:     -4.6578:      0.0000:    YES   
*:          18566:CC1=CC=[N+](CCC2CCCCC2)C=C1                                                                                                                                                                                                         :      6.6005:      9.2740:     11.1436:     -1.8696:      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   
*:          18600:CCN(CC)C1=CC(=CC(=N1)N(CC)CC)C(O)=O                                                                                                                                                                                                 :      7.5893:     12.9550:     12.2368:      0.7182:      0.0000:    YES   
*:          18657:CCCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                                        :      3.5050:      4.8180:      7.7214:     -2.9034:      0.0001:    YES   
*:          18674:CC(=O)N(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                           :      2.4441:      6.7500:      6.5485:      0.2015:      0.0000:    YES   
*:          18686:CCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                   :      7.5855:     10.6950:     12.2325:     -1.5375:      0.0000:    YES   
*:          18693:CCCCN(CCCC)CCOC1=C(O)N=C(O)N=C1                                                                                                                                                                                                     :      8.8315:     17.1710:     13.6100:      3.5610:      0.0000:    YES   
*:          18698:C1CCN(CC1)CC=CCN2CCCCC2                                                                                                                                                                                                             :      3.8108:      7.4010:      8.0595:     -0.6585:      0.0000:    YES   
*:          18721:CC(C)[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                                       :      1.4198:      3.6540:      5.4161:     -1.7621:      0.0000:    YES   
*:          18732:C[CH]1CO[CH](CCCCCCCCC=C)O1                                                                                                                                                                                                         :      1.2860:      3.4260:      5.2682:     -1.8422:      0.0000:    YES   
*:          18737:CCC1(CC)COC2(CCC(C)CC2)OC1                                                                                                                                                                                                          :      0.8911:      3.6540:      4.8317:     -1.1777:      0.0000:    YES   
*:          18748:CCCC[CH](CC)COCCOC(=O)C(C)=C                                                                                                                                                                                                        :      0.6160:      4.7850:      4.5275:      0.2575:      0.0000:    YES   
*:          18774:CCCCN(CCCC)CC#CCCC                                                                                                                                                                                                                  :      0.9613:      4.2890:      4.9092:     -0.6202:      0.0001:    YES   
*:          18792:C[N+]1(CCCC1)CC#CC[N+]2(C)CCCC2                                                                                                                                                                                                     :     12.3523:     19.0810:     17.5023:      1.5787:      0.0001:    YES   
*:          18802:CCC(CC)C(=O)NCCNC(=O)C(CC)CC                                                                                                                                                                                                        :      5.9313:      9.7800:     10.4037:     -0.6237:      0.0000:    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   
*:          18812:CCC(=O)C(CC(C)(C)C)CC(C)(C)C                                                                                                                                                                                                        :     -0.6228:      2.9510:      3.1580:     -0.2070:      0.0000:    YES   
*:          18827:CCCC[CH](CC)COC(=O)[CH](C)CCC                                                                                                                                                                                                       :     -0.3062:      2.4020:      3.5080:     -1.1060:      0.0000:    YES   
*:          18867:CCN(CC)C(=O)N(CC)CCN1CCCCC1                                                                                                                                                                                                         :      5.9124:     10.8700:     10.3829:      0.4871:      0.0000:    YES   
*:          18868:CCCCCCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                          :      6.1444:     13.3130:     10.6394:      2.6736:      0.0000:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                                                                                                                     :     -1.1766:      3.7700:      2.5457:      1.2243:      0.0000:    YES   
*:          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   
*:          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   
*:          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   
*:          18993:OC1=C(O)C(=CC2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O                                                                                                                                                                                  :     12.5102:     19.6950:     17.6769:      2.0181:      0.0001:    YES   
*:          19001:O=C1N(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                 :      5.0111:      7.2790:      9.3864:     -2.1074:      0.0001:    YES   
*:          19023:NC1=CC2=C(C=C1S(O)(=O)=O)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                     :     11.4005:     18.2800:     16.4501:      1.8299:      0.0001:    YES   
*:          19079:NC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                                   :      5.2771:     10.6760:      9.6805:      0.9955:      0.0001:    YES   
*:          19089:O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                :      4.8651:      8.7420:      9.2250:     -0.4830:      0.0001:    YES   
*:          19131:NC1=C2N=C(NC2=NC=N1)N=NC3=C(O)C=CC4=C3C=CC=C4                                                                                                                                                                                       :     14.6367:     20.7100:     20.0278:      0.6822:      0.0001:    YES   
*:          19133:N#CCCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                    :      4.5526:      8.3840:      8.8795:     -0.4955:      0.0001:    YES   
*:          19136:COC1=CC=C(C=C1)C(=CC2=CC=NC=C2)C#N                                                                                                                                                                                                  :      5.0518:     10.6700:      9.4315:      1.2385:      0.0001:    YES   
*:          19156:CC1=CC=C(C=C1)S(=O)(=O)N2C=NC3=C(C=CC=C3)C2=O                                                                                                                                                                                       :      8.4969:     10.3070:     13.2401:     -2.9331:      0.0001:    YES   
*:          19203:CC1=CC(=C2C=C3C(=C(O)C=CC3=CC2=C1)O)O                                                                                                                                                                                               :      9.4606:     16.1950:     14.3055:      1.8895:      0.0001:    YES   
*:          19258:OC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2                                                                                                                                                                                                     :      2.8472:      8.1270:      6.9941:      1.1329:      0.0000:    YES   
*:          19283:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(O)C=C3C2                                                                                                                                                                                               :      8.0520:     13.7010:     12.7482:      0.9528:      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   
*:          19328:N#CCCNC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      5.4830:      9.7520:      9.9081:     -0.1561:      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   
*:          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   
*:          19370:CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2                                                                                                                                                                                               :      7.5360:     10.2650:     12.1778:     -1.9128:      0.0001:    YES   
*:          19391:CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C                                                                                                                                                                                                   :      2.4052:      5.6250:      6.5056:     -0.8806:      0.0000:    YES   
*:          19422:COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      2.5643:      5.9430:      6.6814:     -0.7384:      0.0000:    YES   
*:          19474:COC1=C2C=CC(C)(C)OC2=CC3=C1C=CC(=O)O3                                                                                                                                                                                               :      6.7002:      7.9430:     11.2538:     -3.3108:      0.0001:    YES   
*:          19487:CN(C)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                                    :      4.2479:      5.5750:      8.5427:     -2.9677:      0.0001:    YES   
*:          19492:CC1(C)C2=C(NC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                    :      4.0143:      6.1260:      8.2845:     -2.1585:      0.0001:    YES   
*:          19514:NCCCC1=CC2=C(C=C1)C3=CC=CC=C3O2                                                                                                                                                                                                     :      4.3855:      8.0850:      8.6948:     -0.6098:      0.0001:    YES   
*:          19560:CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC                                                                                                                                                                                           :      9.1119:     11.3500:     13.9200:     -2.5700:      0.0001:    YES   
*:          19595:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC(=CC=C3)[N+]([O-])=O)C1=O                                                                                                                                                                       :     14.6701:     16.9670:     20.0648:     -3.0978:      0.0001:    YES   
*:          19612:CC(C)[CH](C1=CC=CC=N1)C(=O)C2=CC=NC=C2                                                                                                                                                                                              :      3.3808:     11.4990:      7.5841:      3.9149:      0.0001:    YES   
*:          19627:CCOC(=O)[CH](C)NC(=O)C1=CC2=C(C=CC=C2)N=C1                                                                                                                                                                                          :      6.7800:     13.2840:     11.3420:      1.9420:      0.0001:    YES   
*:          19638:O=C1N[CH]2CCCC[CH]2C(=O)N1OC(=O)C3=CC=CC=C3                                                                                                                                                                                         :      7.1015:     10.6020:     11.6975:     -1.0955:      0.0001:    YES   
*:          19653:CC(C)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                                     :      5.4378:     11.3840:      9.8581:      1.5259:      0.0001:    YES   
*:          19665:CCCN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                                                  :      9.8789:     11.4710:     14.7679:     -3.2969:      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   
*:          19670:C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C                                                                                                                                                                                                 :      3.4852:      7.1350:      7.6995:     -0.5645:      0.0000:    YES   
*:          19692:CC(C)OC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                     :      3.2960:      5.6130:      7.4904:     -1.8774:      0.0000:    YES   
*:          19701:COCCOC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                      :      2.9698:      7.6680:      7.1297:      0.5383:      0.0000:    YES   
*:          19709:O=S(=O)(CC1=CC=CC=C1)CS(=O)(=O)CC2=CC=CC=C2                                                                                                                                                                                         :      4.4031:     11.4620:      8.7143:      2.7477:      0.0001:    YES   
*:          19757:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C                                                                                                                                                                                                :      3.5984:      6.7010:      7.8247:     -1.1237:      0.0001:    YES   
*:          19760:CC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                                 :      3.0718:      8.6880:      7.2425:      1.4455:      0.0000:    YES   
*:          19766:CC(=O)C1=C(C=CC=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                                 :      3.0718:      8.6880:      7.2425:      1.4455:      0.0000:    YES   
*:          19780:CC1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC=C2                                                                                                                                                                                               :      5.9627:      6.9590:     10.4384:     -3.4794:      0.0001:    YES   
*:          19792:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](SC#N)[CH]1O)C3=CC=CC=C3                                                                                                                                                                              :      9.8855:     18.1570:     14.7752:      3.3818:      0.0001:    YES   
*:          19802:CC1=NC(=[N+](C)C(=C1)C)C=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                                 :     10.2543:     14.1630:     15.1830:     -1.0200:      0.0001:    YES   
*:          19827:C1CCN2CC3=C(C[CH]2C1)C4=C(N3)C=CC=C4                                                                                                                                                                                                :      5.7177:      9.6140:     10.1676:     -0.5536:      0.0001:    YES   
*:          19833:CCC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                                                                                    :      3.8683:     13.0300:      8.1230:      4.9070:      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   
*:          19856:C1CCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CC4                                                                                                                                                                                                :      8.4680:     10.4840:     13.2082:     -2.7242:      0.0001:    YES   
*:          19860:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)NNS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                             :     13.5413:     15.9360:     18.8168:     -2.8808:      0.0001:    YES   
*:          19882:C[CH]1[CH]2CCC3=C(C)C=C(O)C(=C3[CH]2OC1=O)C                                                                                                                                                                                         :      5.1603:      9.0460:      9.5514:     -0.5054:      0.0001:    YES   
*:          19885:CCOC(=O)[CH]1CCC(=O)[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                                           :      5.2604:      8.6930:      9.6621:     -0.9691:      0.0001:    YES   
*:          19897:CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](O)[CH]2O1                                                                                                                                                                                 :      9.2527:     15.1100:     14.0757:      1.0343:      0.0001:    YES   
*:          19929:CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                      :      5.8793:      9.3840:     10.3463:     -0.9623:      0.0001:    YES   
*:          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   
*:          19960:CC(C)CN1C[CH](C)C(=O)N(C1=S)C2=CC=CC=C2                                                                                                                                                                                             :      3.8177:      7.7590:      8.0671:     -0.3081:      0.0001:    YES   
*:          20007:CC(=O)OCC1=CC=C(C=C1)C2CCCCC2                                                                                                                                                                                                       :      2.7847:      4.5470:      6.9251:     -2.3781:      0.0000:    YES   
*:          20036:CCCCCCCC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                     :      4.9859:      6.3850:      9.3586:     -2.9736:      0.0000:    YES   
*:          20052:CC(=O)[CH](CN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                    :      2.8871:      8.5650:      7.0383:      1.5267:      0.0001:    YES   
*:          20064:CC[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                                 :      4.4602:      9.4840:      8.7774:      0.7066:      0.0000:    YES   
*:          20131:NC1=CC=C(C=C1)S(=O)(=O)N2CCC[CH]3CCCC[CH]23                                                                                                                                                                                         :      7.0759:      8.9910:     11.6691:     -2.6781:      0.0001:    YES   
*:          20144:CC(C)=CCCC(C)=CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                               :      7.1180:     11.9280:     11.7157:      0.2123:      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   
*:          20179:CCCC(=O)OC1=C(C)C=C(C=C1)C(C)(C)C                                                                                                                                                                                                   :      2.2899:      3.4870:      6.3781:     -2.8911:      0.0000:    YES   
*:          20189:CCCC[CH](CC)OC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                    :      2.1830:      3.6780:      6.2599:     -2.5819:      0.0000:    YES   
*:          20212:CCC1(C)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                                                                                      :      1.9237:      5.0070:      5.9732:     -0.9662:      0.0000:    YES   
*:          20223:CCCCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                     :      3.2094:      5.3820:      7.3946:     -2.0126:      0.0000:    YES   
*:          20276:C=CC[N+]1(CCOCC1)CCC2=CC=CC=C2                                                                                                                                                                                                      :      7.1012:     15.5950:     11.6971:      3.8979:      0.0000:    YES   
*:          20289:CC(C)C(=O)OCCN(C)CCC1=CC=CC=C1                                                                                                                                                                                                      :      4.2712:      7.6620:      8.5684:     -0.9064:      0.0000:    YES   
*:          20291:CCCCCCCCC(=O)NC1=C(O)C=CC=C1                                                                                                                                                                                                        :      5.3046:     11.3310:      9.7110:      1.6200:      0.0000:    YES   
*:          20293:CCOC(=O)C1=CC=C(OCCN(CC)CC)C=C1                                                                                                                                                                                                     :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20299:COC(=O)CCCC1=C(C=CC=C1)N(CCO)CCO                                                                                                                                                                                                    :      5.7694:     12.0290:     10.2247:      1.8043:      0.0000:    YES   
*:          20335:CCCCNC(OC1=CC=CC=C1)=NCCCC                                                                                                                                                                                                          :      5.4891:      7.5850:      9.9149:     -2.3299:      0.0000:    YES   
*:          20341:O[CH](CNCCCN1CCOCC1)C2=CC=CC=C2                                                                                                                                                                                                     :      6.6920:     15.4090:     11.2447:      4.1643:      0.0001:    YES   
*:          20379:CCOC(=O)C(CC(C)=C)(CC(C)=C)C(=O)OCC                                                                                                                                                                                                 :      3.2691:      5.2600:      7.4606:     -2.2006:      0.0000:    YES   
*:          20385:CC(C)(C)CC(C)(C)NCC1=CC=CC=C1                                                                                                                                                                                                       :      1.6706:      5.0110:      5.6934:     -0.6824:      0.0000:    YES   
*:          20448:OC(=O)[CH](C1CCCCC1)C2(O)CCCCCC2                                                                                                                                                                                                    :      3.2519:      9.8100:      7.4416:      2.3684:      0.0000:    YES   
*:          20454:CCCCC([CH](C)C=C)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                 :      3.8836:      5.2770:      8.1399:     -2.8629:      0.0000:    YES   
*:          20496:CC(C)[CH]1C[CH](OC(C)=O)[CH](C)[CH](C1)C(C)C                                                                                                                                                                                        :      0.8534:      2.6350:      4.7900:     -2.1550:      0.0000:    YES   
*:          20510:CCCC[CH](CC)C(=O)OCCC[CH]1CCCO1                                                                                                                                                                                                     :      1.1495:      5.5900:      5.1173:      0.4727:      0.0000:    YES   
*:          20549:C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                                                                             :      2.8200:      7.2230:      6.9641:      0.2589:      0.0000:    YES   
*:          20577:CCCCCCCC(=O)O[CH](CC)CCCC                                                                                                                                                                                                           :      1.5217:      2.2800:      5.5288:     -3.2488:      0.0000:    YES   
*:          20604:CCCCCCCCCCCCNC(=O)OCCO                                                                                                                                                                                                              :      4.4194:     10.0210:      8.7323:      1.2887:      0.0000:    YES   
*:          20612:CCCCCCCCCCSC(NCC)=NCC                                                                                                                                                                                                               :      2.9947:      6.5780:      7.1573:     -0.5793:      0.0000:    YES   
*:          20628:CCCN(CCC)CC(O)CN(CCC)CCC                                                                                                                                                                                                            :      5.3741:     10.9470:      9.7877:      1.1593:      0.0000:    YES   
*:          20639:[O-][N+](=O)C1=CC(=C(OC2=CSC(=N2)SC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                         :     12.4721:     18.9280:     17.6348:      1.2932:      0.0002:    YES   
*:          20642:OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                            :      5.8720:     13.1940:     10.3382:      2.8558:      0.0001:    YES   
*:          20647:N#CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                      :      4.1588:      6.3050:      8.4442:     -2.1392:      0.0001:    YES   
*:          20652:CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O                                                                                                                                                                                   :      5.6512:     10.8600:     10.0941:      0.7659:      0.0001:    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   
*:          20704:CC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                         :      7.5571:     14.4390:     12.2011:      2.2379:      0.0001:    YES   
*:          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   
*:          20759:OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                                                    :     10.1730:     16.1560:     15.0930:      1.0630:      0.0001:    YES   
*:          20768:CC(=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                       :      5.4342:     11.2480:      9.8542:      1.3938:      0.0001:    YES   
*:          20777:NC(=O)C1=CC=C(C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                                       :     12.4346:     23.0780:     17.5933:      5.4847:      0.0001:    YES   
*:          20780:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                        :     12.4109:     18.0290:     17.5672:      0.4618:      0.0001:    YES   
*:          20786:NC1=CC=C(C=C1)C2=NC3=C(S2)N=C(S3)C4=CC=C(N)C=C4                                                                                                                                                                                     :      9.8656:     18.7080:     14.7533:      3.9547:      0.0002:    YES   
*:          20808:CCOC(=O)C1=C2C(=CC=C1)C(=O)C3=C2C=CC=C3                                                                                                                                                                                             :      5.2087:      8.2370:      9.6049:     -1.3679:      0.0001:    YES   
*:          20826:O=C(CC1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3                                                                                                                                                                                          :      7.6984:     11.9710:     12.3573:     -0.3863:      0.0001:    YES   
*:          20835:CC1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                                                   :      3.7471:      7.2340:      7.9891:     -0.7551:      0.0001:    YES   
*:          20843:OC1=C2N=CC=CC2=C(CC3=CC=CC=C3)C=C1                                                                                                                                                                                                  :      3.2560:     11.1950:      7.4461:      3.7489:      0.0001:    YES   
*:          20886:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=CC=C3)S(O)(=O)=O                                                                                                                                                                                      :     10.6782:     15.6250:     15.6516:     -0.0266:      0.0001:    YES   
*:          20895:NS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC(=C3C=CC=CC3=C2O)S(O)(=O)=O                                                                                                                                                                          :     13.4952:     20.2620:     18.7659:      1.4961:      0.0002:    YES   
*:          20904:C(NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1)C4=CC=CO4                                                                                                                                                                                         :     10.8242:     16.3530:     15.8130:      0.5400:      0.0002:    YES   
*:          20911:NC1=C(C=CC=C1)C=CC2=CNC3=C2C=CC=C3                                                                                                                                                                                                  :      7.2727:     11.1430:     11.8867:     -0.7437:      0.0001:    YES   
*:          20929:O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CC=C3                                                                                                                                                                                          :      6.8344:     10.8660:     11.4022:     -0.5362:      0.0001:    YES   
*:          20931:O=C1CCC(=O)NC2=CC=C(C=C2)C3=CC=C(N1)C=C3                                                                                                                                                                                            :      7.3133:     12.4210:     11.9315:      0.4895:      0.0001:    YES   
*:          20978:COC1=C(C=CC=C1)C=CC(=O)C2=CC=CC=C2                                                                                                                                                                                                  :      2.6975:      7.8630:      6.8287:      1.0343:      0.0000:    YES   
*:          20979:COC1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      2.5898:      7.8630:      6.7096:      1.1534:      0.0000:    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   
*:          21010:COC1=CC=C(C=C1)[CH]2CC(=O)C3=C(O2)C=CC=C3                                                                                                                                                                                           :      5.1756:      8.9140:      9.5683:     -0.6543:      0.0001:    YES   
*:          21015:COC(=O)C1=C(C=CC=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                            :      5.1888:      9.1310:      9.5829:     -0.4519:      0.0000:    YES   
*:          21059:O=C1CC[CH](N1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      3.3171:      8.2240:      7.5137:      0.7103:      0.0001:    YES   
*:          21068:CCC(=O)NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                               :      5.6391:     11.5300:     10.0807:      1.4493:      0.0000:    YES   
*:          21086:O[CH]([CH](N=CC1=CC=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                                        :      7.0388:     12.6420:     11.6281:      1.0139:      0.0001:    YES   
*:          21125:CN1C=C(CCC2=CC=NC=C2)C3=CC=CC=C13                                                                                                                                                                                                   :      4.0069:      8.5350:      8.2763:      0.2587:      0.0001:    YES   
*:          21134:CCC(=O)C1=CC=C(NC(=S)NC2=CC=CC=C2)C=C1                                                                                                                                                                                              :      5.7219:      9.9360:     10.1723:     -0.2363:      0.0001:    YES   
*:          21170:CN(C(=S)SSC(=S)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      3.7151:      3.8330:      7.9537:     -4.1207:      0.0001:    YES   
*:          21181:N=C(NN=CC1=CC=CC=C1)C(=N)NN=CC2=CC=CC=C2                                                                                                                                                                                            :      7.7830:     13.3630:     12.4509:      0.9121:      0.0001:    YES   
*:          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   
*:          21195:CCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      1.8279:      5.8760:      5.8673:      0.0087:      0.0000:    YES   
*:          21238:COC1=CC=C(CC(=O)C2=CC=C(OC)C=C2)C=C1                                                                                                                                                                                                :      3.8174:      8.5580:      8.0668:      0.4912:      0.0000:    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   
*:          21258:COC1=CC(=CC=C1)[CH](O)C(=O)C2=CC=CC(=C2)OC                                                                                                                                                                                          :      7.0184:      9.3650:     11.6056:     -2.2406:      0.0001:    YES   
*:          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   
*:          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   
*:          21319:NC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      5.6803:     10.7030:     10.1263:      0.5767:      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   
*:          21362:CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=CC=C2[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                            :     13.5542:     17.5230:     18.8311:     -1.3081:      0.0001:    YES   
*:          21381:CN(C)CCN1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                 :      7.3102:      8.8510:     11.9282:     -3.0772:      0.0001:    YES   
*:          21403:[N-]=[N+]=NCCN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                            :      4.8457:      9.1190:      9.2036:     -0.0846:      0.0001:    YES   
*:          21429:[O-][N+](=O)C1=CC=C(NNC(=O)OCCOCCOC(=O)NNC2=CC=C(C=N2)[N+]([O-])=O)N=C1                                                                                                                                                             :     18.9258:     28.0070:     24.7696:      3.2374:      0.0001:    YES   
*:          21466:COC1=CC=C(C=C1)C(=O)CC(=O)[CH]2CCCCC2=O                                                                                                                                                                                             :      3.5415:     12.5670:      7.7617:      4.8053:      0.0000:    YES   
*:          21506:CN(CC1=CC=CC=C1)[CH](CO)C2=CC=CC=C2                                                                                                                                                                                                 :      4.6530:     10.9360:      8.9905:      1.9455:      0.0001:    YES   
*:          21507:OCCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.7364:     11.1560:      7.9772:      3.1788:      0.0000:    YES   
*:          21516:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCN                                                                                                                                                                                                   :      5.0318:      9.6400:      9.4093:      0.2307:      0.0000:    YES   
*:          21531:CCOC1=CC=C(NC2=CC=C(OCC)C=C2)C=C1                                                                                                                                                                                                   :      5.1011:      8.1880:      9.4859:     -1.2979:      0.0000:    YES   
*:          21550:CC1=CC(=C(C=C1)C(C)=NNS(=O)(=O)C2=CC=C(N)C=C2)C                                                                                                                                                                                     :      6.6945:     10.2830:     11.2475:     -0.9645:      0.0001:    YES   
*:          21564:OCCN(CCO)C1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                            :     11.0093:     16.8930:     16.0176:      0.8754:      0.0001:    YES   
*:          21589:CC(=O)CC(C)=NC1=CC=CC(=C1)N=C(C)CC(C)=O                                                                                                                                                                                             :      3.6548:      9.4110:      7.8870:      1.5240:      0.0000:    YES   
*:          21598:CCOC(=O)CCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                 :      7.5044:     12.7540:     12.1428:      0.6112:      0.0001:    YES   
*:          21600:CC[CH](C)C1(CCC2=CC=CC=C2)C(=O)NC(=O)NC1=O                                                                                                                                                                                          :      7.9875:     13.2900:     12.6770:      0.6130:      0.0001:    YES   
*:          21613:C1CCN(C1)C2=C(N=C3C=CC=CC3=N2)N4CCCC4                                                                                                                                                                                               :      8.3220:     10.3620:     13.0467:     -2.6847:      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   
*:          21646:CCC(=O)OC(OC(=O)CC)C1=CC=C(OC(=O)CC)C=C1                                                                                                                                                                                            :      7.2359:      9.0230:     11.8460:     -2.8230:      0.0000:    YES   
*:          21666:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C#N                                                                                                                                                                     :     13.5051:     13.3190:     18.7768:     -5.4578:      0.0001:    YES   
*:          21670:CCN(CC)CCCOC(=O)C1=CC2=CC=CC=C2S1                                                                                                                                                                                                   :      4.5580:      8.5470:      8.8855:     -0.3385:      0.0001:    YES   
*:          21686:CCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                                :      7.0709:     15.0200:     11.6636:      3.3564:      0.0001:    YES   
*:          21703:CCCCOC1=NC2=C(C=CC=C2)N=C1OCCCC                                                                                                                                                                                                     :      3.9158:      6.3430:      8.1755:     -1.8325:      0.0000:    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   
*:          21770:CO[CH]1O[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH]3OC(C)(C)O[CH]13                                                                                                                                                                         :      7.5297:     14.1970:     12.1709:      2.0261:      0.0001:    YES   
*:          21784:CC(C)C(=O)OC1(CCCCC1)CC2=CC=CC=N2                                                                                                                                                                                                   :      2.5904:      7.1030:      6.7103:      0.3927:      0.0000:    YES   
*:          21788:CCCC1=CC(=C(OCC=C)C(=C1)C(N)=O)CCC                                                                                                                                                                                                  :      4.6650:      9.1860:      9.0038:      0.1822:      0.0000:    YES   
*:          21812:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN                                                                                                                                                                                                     :      6.1904:     13.8730:     10.6902:      3.1828:      0.0000:    YES   
*:          21819:CC1=C(C=CC=C1)N2CCN(CCOCCC#N)CC2                                                                                                                                                                                                    :      7.0356:     12.6290:     11.6246:      1.0044:      0.0001:    YES   
*:          21853:CCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                                :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          21882:COC1=CC2=C(C=C1OC)C(C)(C)CCC2(C)C                                                                                                                                                                                                   :      1.3583:      4.2560:      5.3481:     -1.0921:      0.0000:    YES   
*:          21890:CCC[CH]1O[CH](CC2=CC=CC=C2)OC[CH]1CC                                                                                                                                                                                                :      2.6309:      4.8830:      6.7551:     -1.8721:      0.0000:    YES   
*:          21959:CCN(CC)CCC(=O)C1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                               :      7.8235:     11.6270:     12.4956:     -0.8686:      0.0000:    YES   
*:          21970:CN(CCC1CCCCC1)CCC2=CC=CC=N2                                                                                                                                                                                                         :      2.2620:      7.7850:      6.3472:      1.4378:      0.0000:    YES   
*:          22011:CCOC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                               :      2.6170:      6.5330:      6.7397:     -0.2067:      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   
*:          22029:CCN(CC)CCOC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                     :      2.3669:      6.1000:      6.4632:     -0.3632:      0.0000:    YES   
*:          22031:CC(C)CNC[CH](O)CCCCC1=CC=CC=C1                                                                                                                                                                                                      :      4.0637:      9.3240:      8.3391:      0.9849:      0.0000:    YES   
*:          22034:CCN(CC)CC[CH](C)[CH](CC1=CC=CS1)OC(C)=O                                                                                                                                                                                             :      4.2580:      7.5580:      8.5539:     -0.9959:      0.0001:    YES   
*:          22064:CC[CH](C)OC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                                    :      0.5358:      2.5690:      4.4389:     -1.8699:      0.0000:    YES   
*:          22070:CC(C)(C)CC1=CO[C](CC1)(CC(C)(C)C)C=O                                                                                                                                                                                                :      0.7242:      3.1620:      4.6471:     -1.4851:      0.0000:    YES   
*:          22077:CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OC(C)C                                                                                                                                                                                           :      7.9441:      8.0020:     12.6290:     -4.6270:      0.0000:    YES   
*:          22082:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2                                                                                                                                                                                                     :      3.3830:      6.4180:      7.5865:     -1.1685:      0.0000:    YES   
*:          22091:CCN(CC)CCC[CH](C)NC1=NC(=CC(=N1)C)COC                                                                                                                                                                                               :      6.2941:      9.5070:     10.8048:     -1.2978:      0.0001:    YES   
*:          22130:OC(=O)CCCCCCCCCC[CH]1CCCCN1                                                                                                                                                                                                         :      1.6328:      8.6640:      5.6517:      3.0123:      0.0000:    YES   
*:          22146:CCCCCCC=NNC(=N)C(=N)NN=CCCCCCC                                                                                                                                                                                                      :      6.0481:      9.6990:     10.5328:     -0.8338:      0.0001:    YES   
*:          22149:CCCCCCCC[C](CC)(CCCC)C(O)=O                                                                                                                                                                                                         :      0.5671:      4.5390:      4.4734:      0.0656:      0.0000:    YES   
*:          22202:CCCCOC(OCCCC)[CH](CC)CCCC                                                                                                                                                                                                           :     -0.1585:      2.6970:      3.6713:     -0.9743:      0.0000:    YES   
*:          22212:CCCCCC[CH](C)N[CH](C)CCCCCC                                                                                                                                                                                                         :     -0.4432:      3.0570:      3.3566:     -0.2996:      0.0000:    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   
*:          22301:N#C[CH]1CC2C3=C(C=CC=C3)C1C4=C2C=CC=C4                                                                                                                                                                                              :      4.1029:      7.2030:      8.3824:     -1.1794:      0.0001:    YES   
*:          22305:O=C(C=CC1=CC=CC=C1)C2=CNC3=C2C=CC=C3                                                                                                                                                                                                :      5.6788:     10.4190:     10.1246:      0.2944:      0.0001:    YES   
*:          22306:OC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2                                                                                                                                                                                                :      3.3213:     11.7830:      7.5183:      4.2647:      0.0001:    YES   
*:          22315:OC(=O)C1=C(NC2=CC3=C(C=CC=C3)C=C2)C=CC=C1                                                                                                                                                                                           :      6.4653:     11.6860:     10.9941:      0.6919:      0.0001:    YES   
*:          22371:O[CH](CC1=NC2=C(C=CC=C2)C=C1)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                              :      6.1126:     13.9320:     10.6042:      3.3278:      0.0001:    YES   
*:          22379:CC1=C(C=CC=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O                                                                                                                                                                                   :     11.1209:     16.1140:     16.1410:     -0.0270:      0.0001:    YES   
*:          22431:O=C1O[CH](CC2=CC=CC=C2)[CH](C1=O)C3=CC=CC=C3                                                                                                                                                                                        :      4.7531:      8.5750:      9.1012:     -0.5262:      0.0001:    YES   
*:          22433:COC1=CC2=CC3=C(C=CC=C3)C(=C2C=C1)OC(C)=O                                                                                                                                                                                            :      4.9701:      7.4380:      9.3412:     -1.9032:      0.0001:    YES   
*:          22448:COC1=CC=C(C=C1)C2=C(OC)C(=O)C3=C(O)C=C(O)C=C3O2                                                                                                                                                                                     :     10.8167:     13.7190:     15.8047:     -2.0857:      0.0001:    YES   
*:          22449:C1=CC=C(C=C1)C=C[N+]2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                            :      8.7974:     12.4100:     13.5723:     -1.1623:      0.0001:    YES   
*:          22461:O=C(C[N+]1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                           :      8.9509:     14.7080:     13.7421:      0.9659:      0.0001:    YES   
*:          22487:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3C=CC=CC3=N2)C                                                                                                                                                                                      :      6.9807:     10.3340:     11.5639:     -1.2299:      0.0001:    YES   
*:          22496:COC1=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=CC=C1                                                                                                                                                                                  :     12.8985:     18.5300:     18.1062:      0.4238:      0.0001:    YES   
*:          22505:CN(C1=CC=C(C=C1)C(N)=O)C2=C(O)C3=C(C=CC=C3)N=C2O                                                                                                                                                                                    :     12.7765:     22.9140:     17.9714:      4.9426:      0.0001:    YES   
*:          22538:OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(=O)NC3=C4N=CC=CC4=CC=C3                                                                                                                                                                            :     10.5969:     20.2820:     15.5618:      4.7202:      0.0002:    YES   
*:          22546:O=C1[CH](CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      1.5218:      6.6000:      5.5289:      1.0711:      0.0001:    YES   
*:          22569:OC(=O)C[CH](CC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      3.5705:     10.9830:      7.7938:      3.1892:      0.0000:    YES   
*:          22602:C1CN(CCO1)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                               :      5.1035:      9.2450:      9.4886:     -0.2436:      0.0001:    YES   
*:          22626:OC(=O)C1=C(C=CC=C1)C(=O)NCCCC2=CC=CC=C2                                                                                                                                                                                             :      6.2561:     13.8570:     10.7628:      3.0942:      0.0000:    YES   
*:          22632:OC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)SCC2=CC=CC=C2                                                                                                                                                                                      :      9.2970:     15.6440:     14.1246:      1.5194:      0.0001:    YES   
*:          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   
*:          22685:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=CN=C(SCC4=CC=CC=C4)N=C23                                                                                                                                                                         :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    YES   
*:          22692:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=C(C=C4)[N+]([O-])=O                                                                                                                                                        :     17.7265:     21.8450:     23.4437:     -1.5987:      0.0003:    YES   
*:          22699:CCC(C(C)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      1.7961:      6.2450:      5.8322:      0.4128:      0.0000:    YES   
*:          22701:CC1=CC(=C([CH](C=O)C2=CC=CC=C2)C(=C1)C)C                                                                                                                                                                                            :      2.0892:      6.2260:      6.1562:      0.0698:      0.0000:    YES   
*:          22714:CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                            :      3.8199:      7.7260:      8.0695:     -0.3435:      0.0000:    YES   
*:          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   
*:          22735:CCOC(=O)[CH](O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      7.4432:      7.9390:     12.0752:     -4.1362:      0.0001:    YES   
*:          22746:COC1=CC(=C(C(=O)C2=C(O)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                                      :      9.9387:     11.5060:     14.8341:     -3.3281:      0.0001:    YES   
*:          22764:OC1=CC=C(CC[CH]2CCNC3=C2C=CC=C3)C=C1                                                                                                                                                                                                :      5.1559:     10.3980:      9.5465:      0.8515:      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   
*:          22805:COC1=CC=C(C=C1)C(=O)[CH](NCCO)C2=CC=CC=C2                                                                                                                                                                                           :      6.3610:     13.9910:     10.8788:      3.1122:      0.0001:    YES   
*:          22851:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)N3CCCCC3                                                                                                                                                                                               :      6.5717:     10.0150:     11.1117:     -1.0967:      0.0001:    YES   
*:          22914:CCOC(=O)C(CC=C)(OC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                          :      7.0772:      8.3690:     11.6705:     -3.3015:      0.0000:    YES   
*:          22944:CC(C)CC[N+]1=CC=CC(=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                             :      8.2299:     12.7750:     12.9449:     -0.1699:      0.0000:    YES   
*:          22952:C(CSC1=CC2=C(C=CC=C2)C=C1)CN3CCOCC3                                                                                                                                                                                                 :      5.2474:     10.0370:      9.6477:      0.3893:      0.0001:    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   
*:          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   
*:          23061:CCOC(=O)C(CC)(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                  :      5.7015:      9.1380:     10.1497:     -1.0117:      0.0001:    YES   
*:          23063:COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1                                                                                                                                                                                               :      6.1323:     12.4530:     10.6260:      1.8270:      0.0001:    YES   
*:          23080:CCN(CC)C(=O)C1CCN(CC1)C(=O)C2=CC=CC=C2                                                                                                                                                                                              :      6.8788:     10.6480:     11.4512:     -0.8032:      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   
*:          23103:CC(C)[CH]1O[CH](OCC1(C)C)C=CC2=CC=CC=C2                                                                                                                                                                                             :      2.5933:      5.1440:      6.7135:     -1.5695:      0.0000:    YES   
*:          23104:CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2                                                                                                                                                                                       :      3.3343:      4.5900:      7.5327:     -2.9427:      0.0001:    YES   
*:          23107:CCOC(=O)C(C(=O)OCC)C(C)(C)CC1=CC=CC=C1                                                                                                                                                                                              :      3.4000:      6.7350:      7.6053:     -0.8703:      0.0000:    YES   
*:          23112:CCCCN(CCCC)C(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                      :      2.7515:      8.1570:      6.8884:      1.2686:      0.0000:    YES   
*:          23197:CCCCCCCCCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                       :      1.4901:      3.1610:      5.4939:     -2.3329:      0.0000:    YES   
*:          23198:CC(C)CC(CC(C)C)OC(=O)CC1=CC=CC=C1                                                                                                                                                                                                   :      1.3732:      3.8630:      5.3647:     -1.5017:      0.0000:    YES   
*:          23231:CCCCOCCOCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                   :      3.8515:      9.7450:      8.1044:      1.6406:      0.0000:    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   
*:          23263:CCCCNC1=CC(=CC=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                                   :      7.8551:     10.3550:     12.5305:     -2.1755:      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   
*:          23276:CCC1=CC(=C(C=C1)C(C)(C)CC(C)(C)C)OC                                                                                                                                                                                                 :      0.8770:      2.4270:      4.8160:     -2.3890:      0.0000:    YES   
*:          23332:CCCCOC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC                                                                                                                                                                                            :      8.6588:      7.8790:     13.4191:     -5.5401:      0.0000:    YES   
*:          23342:CCCCCCC(CCCCCC)(C#N)C(=O)OCC                                                                                                                                                                                                        :      3.0337:      5.5390:      7.2003:     -1.6613:      0.0001:    YES   
*:          23367:CCCCCCCCCCCCCCCCC#N                                                                                                                                                                                                                 :     -0.5180:      2.6700:      3.2739:     -0.6039:      0.0001:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                                                                                                          :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23389:CCCCCC(=O)O[CH](C)CC[CH](CC)CCCC                                                                                                                                                                                                    :      1.0330:      2.0330:      4.9885:     -2.9555:      0.0000:    YES   
*:          23441:O=C1OC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                        :      5.6150:      8.0730:     10.0541:     -1.9811:      0.0002:    YES   
*:          23452:O=C1NC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C=C12                                                                                                                                                                                       :      6.0796:     10.1160:     10.5677:     -0.4517:      0.0001:    YES   
*:          23457:CN1C(=O)C=C2C3=C(C=CC=C3)C(=O)C4=C2C1=C(C=C4)C(O)=O                                                                                                                                                                                 :     10.5599:     16.6990:     15.5209:      1.1781:      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   
*:          23508:NC1=C2N=C(C3=CC=CC=C3)C(=NC2=NC(=N1)O)C4=CC=CC=C4                                                                                                                                                                                   :     11.2627:     19.3610:     16.2977:      3.0633:      0.0001:    YES   
*:          23513:C1=CC=C(C=C1)C2=CC=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                               :      2.3512:      4.4980:      6.4458:     -1.9478:      0.0001:    YES   
*:          23533:COC(=O)[CH](CC1=CC=C(C=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                       :      8.8051:     12.3460:     13.5809:     -1.2349:      0.0001:    YES   
*:          23598:COC1=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=CC=C1                                                                                                                                                                                         :      8.0921:     12.0340:     12.7925:     -0.7585:      0.0001:    YES   
*:          23629:C[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                                 :     10.1398:     14.8760:     15.0563:     -0.1803:      0.0001:    YES   
*:          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   
*:          23647:NC1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N                                                                                                                                                                                     :     15.3141:     22.9000:     20.7767:      2.1233:      0.0001:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23666:CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C)C=C2                                                                                                                                                                                           :      3.0204:      9.2770:      7.1856:      2.0914:      0.0000:    YES   
*:          23668:CC1=CC2=C(C(=C1)C)C(=O)C3=C(C(=CC(=C3)C)C)C2=O                                                                                                                                                                                      :      3.5398:      8.3270:      7.7599:      0.5671:      0.0001:    YES   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                                 :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    YES   
*:          23686:CC(=O)[CH]1C(=O)C=C2OC3=C(C(=C(C)C(=C3C(C)=O)O)O)[C]2(C)C1=O                                                                                                                                                                        :     10.7794:     20.5500:     15.7635:      4.7865:      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   
*:          23707:CSC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=C2                                                                                                                                                                                         :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23708:CSC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                                                         :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          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   
*:          23769:C(CCC1=NC2=CC=CC=C2N1)CC3=NC4=CC=CC=C4N3                                                                                                                                                                                            :      8.7638:     11.2840:     13.5351:     -2.2511:      0.0002:    YES   
*:          23795:C[C](O)(C#C[C](C)(O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      5.4173:      9.7830:      9.8355:     -0.0525:      0.0001:    YES   
*:          23803:O[C]1(CC(=O)CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      3.0057:     10.9140:      7.1694:      3.7446:      0.0001:    YES   
*:          23806:O=C(CCCCC(=O)SC1=CC=CC=C1)SC2=CC=CC=C2                                                                                                                                                                                              :      3.0176:      8.3060:      7.1826:      1.1234:      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   
*:          23827:COC1=CC(=C(C(=C1OC)O)C(=O)C=CC2=C(O)C=CC=C2)OC                                                                                                                                                                                      :     10.0945:     15.1840:     15.0063:      0.1777:      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   
*:          23845:CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                            :      6.5272:     11.8660:     11.0626:      0.8034:      0.0001:    YES   
*:          23849:CN1C[CH](C(=O)[CH](C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      4.3028:     10.0280:      8.6034:      1.4246:      0.0001:    YES   
*:          23851:S=C(CC1=CC=C(C=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                                                                                              :      2.9155:      8.8790:      7.0696:      1.8094:      0.0001:    YES   
*:          23856:CC(=O)OC1=CC(=CC=C1)CN2CCC3=C(C2)C=CC=C3                                                                                                                                                                                            :      6.4114:      8.8570:     10.9345:     -2.0775:      0.0001:    YES   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      3.8349:     10.2700:      8.0861:      2.1839:      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   
*:          23863:CC(C)[CH](NC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                                     :      7.8049:     13.7330:     12.4751:      1.2579:      0.0001:    YES   
*:          23888:COC1=CC=C(NC2=NC(=NC(=C2)NC3=CC=C(OC)C=C3)N)C=C1                                                                                                                                                                                    :     13.8759:     15.3120:     19.1868:     -3.8748:      0.0001:    YES   
*:          23908:O=C(NCCCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      7.4290:     11.9240:     12.0595:     -0.1355:      0.0001:    YES   
*:          23921:CCN(CCOC(=O)COC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2                                                                                                                                                                                 :      6.9966:     10.3630:     11.5814:     -1.2184:      0.0001:    YES   
*:          23943:CCCC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      1.5358:      6.1210:      5.5444:      0.5766:      0.0000:    YES   
*:          23960:CCC[CH]1[CH](CC2=C1C=CC(=C2)O)C3=CC=C(O)C=C3                                                                                                                                                                                        :      5.9938:     11.1050:     10.4728:      0.6322:      0.0001:    YES   
*:          23972:COC1=CC=CC(=C1OC)CC(=O)C2=C(OC)C(=CC=C2)OC                                                                                                                                                                                          :      6.3584:     11.0130:     10.8759:      0.1371:      0.0000:    YES   
*:          24008:CN(C)C[C](C)(OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                          :      5.4456:      9.5800:      9.8668:     -0.2868:      0.0001:    YES   
*:          24024:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCC(C)=NO                                                                                                                                                                                             :      4.9303:      9.6270:      9.2971:      0.3299:      0.0001:    YES   
*:          24061:CC1=CC=C(CSC2=C3N=CN([CH]4O[CH](CO)[CH](O)[CH]4O)C3=NC(=N2)N)C=C1                                                                                                                                                                   :     16.9039:     19.3990:     22.5344:     -3.1354:      0.0002:    YES   
*:          24068:CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      5.6902:     10.1610:     10.1372:      0.0238:      0.0001:    YES   
*:          24069:CC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                                                :      5.6771:      8.6560:     10.1227:     -1.4667:      0.0001:    YES   
*:          24077:CC(C)C1=CC=C(C)C(=C1)NC(=O)NC2=CC=C(C)C=C2                                                                                                                                                                                          :      6.5424:      9.5800:     11.0793:     -1.4993:      0.0001:    YES   
*:          24080:C[CH](C(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2)[N+](C)(C)C                                                                                                                                                                                 :     11.3405:     19.0990:     16.3838:      2.7152:      0.0001:    YES   
*:          24099:CC1=CC=CC(=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                                               :      6.8084:      7.5620:     11.3734:     -3.8114:      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   
*:          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   
*:          24179:CCCCN[CH](CC1=CC=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                               :      5.1632:     10.4560:      9.5546:      0.9014:      0.0000:    YES   
*:          24192:C1CCN(CC1)C[CH](OCC2=CC=CS2)C3=CC=CC=C3                                                                                                                                                                                             :      5.1490:      8.6840:      9.5388:     -0.8548:      0.0001:    YES   
*:          24235:CC(C)OCCCNC1=NC(=NC2=C1C=NN2C3=CC=CC=C3)C                                                                                                                                                                                           :     10.9347:     16.6560:     15.9351:      0.7209:      0.0001:    YES   
*:          24256:CCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCC)C=C1                                                                                                                                                                              :     10.7746:     13.0200:     15.7582:     -2.7382:      0.0001:    YES   
*:          24274:CC[C]1(C)CC[CH](C)C2=C3CCC(=O)C3=C(C)C=C12                                                                                                                                                                                          :      0.9357:      4.8100:      4.8810:     -0.0710:      0.0001:    YES   
*:          24278:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CCC2=O                                                                                                                                                                                   :      2.3213:      7.5580:      6.4128:      1.1452:      0.0002:    YES   
*:          24283:CC(C)=CCCC(C)=CCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                  :      1.0434:      3.7100:      5.0000:     -1.2900:      0.0000:    YES   
*:          24284:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)O)[CH]1C[CH](O)C2                                                                                                                                                                                 :      5.7369:     10.4390:     10.1888:      0.2502:      0.0002:    YES   
*:          24289:CC[CH]1C2=C(CC[C]1(C)C(O)=O)C3=C(C[CH](O)CC3)C=C2                                                                                                                                                                                   :      5.8834:     11.5130:     10.3507:      1.1623:      0.0001:    YES   
*:          24308:CCCC[CH](CC)CN1C(=O)C=C(C)C2=C1C=CC=C2                                                                                                                                                                                              :      2.3918:      6.8120:      6.4908:      0.3212:      0.0000:    YES   
*:          24322:CC1(C)O[CH]2O[CH]3[CH](CNCCO)O[CH](O[CH]3[CH]2O1)C4=CC=CC=C4                                                                                                                                                                        :     12.5303:     20.6180:     17.6992:      2.9188:      0.0002:    YES   
*:          24330:C1CN(CCO1)CCN2CC[CH](C2)C3=CNC4=C3C=CC=C4                                                                                                                                                                                           :      9.6026:     14.7700:     14.4625:      0.3075:      0.0001:    YES   
*:          24363:CC(C)[CH]1CCC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                                          :     -0.0792:      4.3750:      3.7589:      0.6161:      0.0000:    YES   
*:          24382:C[C]12CC[CH]3[CH](C[CH](O)C4=CC(=O)CC[CH]34)[CH]1CC[CH]2O                                                                                                                                                                           :      5.1768:     10.0120:      9.5696:      0.4424:      0.0002:    YES   
*:          24407:OCCN(CCO)[CH](CC1=CC=CC=C1)[CH]2CCC=CC2                                                                                                                                                                                             :      4.3668:     10.7080:      8.6741:      2.0339:      0.0001:    YES   
*:          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   
*:          24413:CC(C)OC1=CC=C(C=C1)C(=O)OC[CH](C)CN2CCCC2                                                                                                                                                                                           :      5.6425:      8.4870:     10.0845:     -1.5975:      0.0000:    YES   
*:          24418:CC(C)OC1=CC=C(C=C1)C(=O)OCCCCN2CCCC2                                                                                                                                                                                                :      5.8392:      8.4870:     10.3019:     -1.8149:      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   
*:          24458:CCCCN(CCCC)CCCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                                                                          :      7.4363:     10.8890:     12.0676:     -1.1786:      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   
*:          24488:CCCCC[CH](CCC)COC(=O)COC1=CC=CC=C1                                                                                                                                                                                                  :      0.8212:      4.1620:      4.7544:     -0.5924:      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   
*:          24500:CCCCOCCOCCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                :      5.2194:     10.5530:      9.6167:      0.9363:      0.0000:    YES   
*:          24545:CCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCC                                                                                                                                                                                 :     11.3179:      9.7750:     16.3588:     -6.5838:      0.0001:    YES   
*:          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   
*:          24607:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2(C)C                                                                                                                                                                                                 :      3.4351:      6.1730:      7.6441:     -1.4711:      0.0000:    YES   
*:          24625:CCC[CH](C)OC1=NC(=NC(=N1)O[CH](C)CCC)O[CH](C)CCC                                                                                                                                                                                    :      7.8089:      5.2460:     12.4795:     -7.2335:      0.0001:    YES   
*:          24631:CCCCCC[C](C)(O)C#C[C](C)(O)CCCCCC                                                                                                                                                                                                   :      2.5629:      6.1200:      6.6799:     -0.5599:      0.0001:    YES   
*:          24635:CCCCCCCCCCCCCC[CH]1CCC(=O)O1                                                                                                                                                                                                        :      0.3177:      2.2660:      4.1977:     -1.9317:      0.0000:    YES   
*:          24675:CCCCCC[CH](O)CC=CCCCCCCCCO                                                                                                                                                                                                          :      0.8622:      4.9710:      4.7997:      0.1713:      0.0000:    YES   
*:          24682:CCCCCCCCC[CH]1OCC(C)(C)[CH](O1)C(C)C                                                                                                                                                                                                :      0.2845:      2.8070:      4.1610:     -1.3540:      0.0000:    YES   
*:          24715:CCCCN(CCCC)CCCCCCCCCCO                                                                                                                                                                                                              :      0.7282:      7.0290:      4.6515:      2.3775:      0.0000:    YES   
*:          24723:CCCCNCCCN(CCCC)CCCNCCCC                                                                                                                                                                                                             :      5.7911:     10.1300:     10.2487:     -0.1187:      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   
*:          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   
*:          24754:[O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                      :      6.8727:     11.6230:     11.4445:      0.1785:      0.0001:    YES   
*:          24759:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=NC=C4                                                                                                                                                                                           :      5.1193:      8.3980:      9.5061:     -1.1081:      0.0001:    YES   
*:          24772:N(C1=NC2=CC=CC=C2S1)C3=CC=C(C=C3)N=NC4=CC=CC=C4                                                                                                                                                                                     :      8.5217:     12.7010:     13.2675:     -0.5665:      0.0002:    YES   
*:          24789:OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)=C3C=CC(=O)C=C3                                                                                                                                                                                      :      6.9595:     15.7240:     11.5404:      4.1836:      0.0001:    YES   
*:          24830:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=CC=C3                                                                                                                                                                                  :      7.7984:     11.7930:     12.4679:     -0.6749:      0.0001:    YES   
*:          24845:C(SC1=NC2=C(N=CN2)C(=N1)SCC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                   :      8.6010:     11.7800:     13.3552:     -1.5752:      0.0002:    YES   
*:          24851:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)SCC4=C(C=CC=C4)[N+]([O-])=O                                                                                                                                                                       :     11.4170:     12.8100:     16.4684:     -3.6584:      0.0002:    YES   
*:          24852:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      3.0538:      8.8480:      7.2226:      1.6254:      0.0001:    YES   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                                                                               :      5.3198:      8.0400:      9.7277:     -1.6877:      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   
*:          24894:O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC(=C3)N4CCCCC4                                                                                                                                                                                        :      6.2569:     10.2830:     10.7638:     -0.4808:      0.0001:    YES   
*:          24908:CCOC(=O)[C](CC1=CC=CC=C1)(OC(=O)C2=CC=CC=C2)C#N                                                                                                                                                                                     :      7.0999:      6.6420:     11.6957:     -5.0537:      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   
*:          24917:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                :     11.0834:     13.9910:     16.0995:     -2.1085:      0.0001:    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   
*:          24986:CN1CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                         :      7.3102:     13.4490:     11.9282:      1.5208:      0.0001:    YES   
*:          24998:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC=CC4=CC=CC=C4)N=CN=C23                                                                                                                                                                      :     13.9704:     19.6780:     19.2912:      0.3868:      0.0002:    YES   
*:          25000:CC1=CC(C)(C)NC(=S)N1C2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                                                                     :      6.9147:      7.5700:     11.4910:     -3.9210:      0.0001:    YES   
*:          25035:CC(C)C1=CC(=C(C)C=C1O)N=CC=CC2=CC=CC=C2                                                                                                                                                                                             :      3.0867:      7.7960:      7.2590:      0.5370:      0.0000:    YES   
*:          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   
*:          25144:CN(C)C[CH](C1=CC(=C(C)C=C1)C)C(=O)C2=CC=CC=C2                                                                                                                                                                                       :      3.7108:      9.1970:      7.9489:      1.2481:      0.0001:    YES   
*:          25154:CCN(CC)C[CH](OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                          :      5.3059:      9.4570:      9.7123:     -0.2553:      0.0001:    YES   
*:          25161:CCCCN[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                                          :      5.3059:      9.3060:      9.7123:     -0.4063:      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   
*:          25185:COC1=CC2=C(NCCNC[CH](O)CO)C3=C(C=CC=C3)N=C2C=C1                                                                                                                                                                                     :     12.2386:     20.6620:     17.3767:      3.2853:      0.0001:    YES   
*:          25189:CN1CCC[CH](C1)NC(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      5.4059:     10.2560:      9.8229:      0.4331:      0.0001:    YES   
*:          25204:CCN(CC)C[CH](OC(=O)C1=CC=C(N)C=C1)C2=CC=CC=C2                                                                                                                                                                                       :      7.4293:     11.9390:     12.0598:     -0.1208:      0.0001:    YES   
*:          25214:CCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCS(O)(=O)=O)C=C2                                                                                                                                                                          :     14.8963:     19.2600:     20.3148:     -1.0548:      0.0001:    YES   
*:          25250:C[C]12CC[C]3(O)[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                                                                                                                :      4.6360:     12.2000:      8.9718:      3.2282:      0.0002:    YES   
*:          25256:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC(=O)O2                                                                                                                                                                         :      6.6472:     11.6520:     11.1952:      0.4568:      0.0002:    YES   
*:          25263:CCN(CC)[CH](C)[CH](O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                                                                                      :      6.1153:     10.7540:     10.6071:      0.1469:      0.0001:    YES   
*:          25275:CC(C)(C)C1=CC(=C(O)C(=C1)C[N+](C)(C)[O-])C2=CC=CC=C2                                                                                                                                                                                :      3.1899:     17.3120:      7.3731:      9.9389:      0.0001:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                                        :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    YES   
*:          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   
*:          25318:CCC1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                                            :      2.5091:      4.6860:      6.6204:     -1.9344:      0.0001:    YES   
*:          25321:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)[CH](S)CC[CH]4[CH]3CC2                                                                                                                                                                                :      1.1939:      4.6970:      5.1664:     -0.4694:      0.0002:    YES   
*:          25324:CC(C)=C[CH]1[CH](C(=O)SCC2=CC(=C(C)C=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   
*:          25372:C[CH]1CCC[C]2(C)[CH]1CCC3=C2C=CC(=C3)C(C)C                                                                                                                                                                                          :      0.0244:      1.6220:      3.8735:     -2.2515:      0.0001:    YES   
*:          25375:CN1CC[C](O)([CH](CCC(=O)N2CCCC2)C1)C3=CC=CC=C3                                                                                                                                                                                      :      7.5564:     15.9550:     12.2004:      3.7546:      0.0001:    YES   
*:          25377:CCCCCCCCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                             :      6.4457:     10.3360:     10.9724:     -0.6364:      0.0001:    YES   
*:          25386:CCC1=CC2=C(C=C1C(C)=O)C(C)(C)C[CH](C)C2(C)C                                                                                                                                                                                         :      0.6501:      4.2510:      4.5652:     -0.3142:      0.0000:    YES   
*:          25418:CC[N+](CC)(CC)CCOCC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                               :      7.1068:     16.1220:     11.7033:      4.4187:      0.0000:    YES   
*:          25476:C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2                                                                                                                                                                                   :     -0.4845:      3.7590:      3.3108:      0.4482:      0.0002:    YES   
*:          25482:C[C]12CC[CH]3[CH](CCC4=C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                                                                                                               :      3.4144:      6.1980:      7.6213:     -1.4233:      0.0002:    YES   
*:          25490:CCCCCCCCCCCCC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                     :      1.8811:      5.5690:      5.9261:     -0.3571:      0.0000:    YES   
*:          25499:CCC[CH]1O[C](C)(CCC2=CC=C(OC)C=C2)OC[CH]1CC                                                                                                                                                                                         :      3.6934:      5.8660:      7.9296:     -2.0636:      0.0001:    YES   
*:          25502:C[C]1(O)CC[CH]2[CH]3CCC(=O)[C](C)(CCC(O)=O)[CH]3CC[C]12C                                                                                                                                                                            :      6.3437:     13.0920:     10.8597:      2.2323:      0.0001:    YES   
*:          25504:CCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)O                                                                                                                                                                                                :      5.2649:      6.4530:      9.6670:     -3.2140:      0.0000:    YES   
*:          25512:CC(C)(C)CC(C)(C)C1=CC(=C(O)C(=C1)O)CN2CCOCC2                                                                                                                                                                                        :      7.1971:     14.7570:     11.8031:      2.9539:      0.0001:    YES   
*:          25522:CC(C)C1=C(OC(=O)N2CCCCC2)C=C(C)C(=C1)[N+](C)(C)C                                                                                                                                                                                    :     10.8830:     17.7170:     15.8780:      1.8390:      0.0001:    YES   
*:          25559:CC[N+](CC)(CCC#CC[N+](CC)(CC)CC#C)CC#C                                                                                                                                                                                              :     11.7164:     19.5690:     16.7994:      2.7696:      0.0002:    YES   
*:          25572:CCC[CH](C1CCCC1)C(=O)OCCN2[CH](C)CCC2(C)C                                                                                                                                                                                           :      2.9487:      6.0490:      7.1064:     -1.0574:      0.0000:    YES   
*:          25593:CCCCCCCCCCCCCCCCN=C(C)C(O)=O                                                                                                                                                                                                        :      1.7337:      4.1740:      5.7631:     -1.5891:      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   
*:          25599:CCCC[CH](CC)CN(CCC#N)C[CH](CC)CCCC                                                                                                                                                                                                  :      1.9524:      5.9750:      6.0049:     -0.0299:      0.0001:    YES   
*:          25604:CCCCCCCCCCCCCCCCCCOC=O                                                                                                                                                                                                              :     -1.6467:      1.5270:      2.0260:     -0.4990:      0.0000:    YES   
*:          25607:CCCCCCCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                                           :      1.3761:      6.2640:      5.3678:      0.8962:      0.0000:    YES   
*:          25610:CCCCCCCCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                                      :      3.2210:      6.4470:      7.4074:     -0.9604:      0.0000:    YES   
*:          25620:CCCCCCCCCCCCCCCCNC1=NOC[CH]1N                                                                                                                                                                                                       :      3.5889:      8.8700:      7.8142:      1.0558:      0.0001:    YES   
*:          25625:CCCCCCCCCCCCCCCCSC(NC)=NC                                                                                                                                                                                                           :      2.4106:      6.0860:      6.5115:     -0.4255:      0.0000:    YES   
*:          25641:[O-][N+]1=C(C(=O)C2=CSC3=C2C=CC=C3)C(=NO1)C(=O)C4=CSC5=C4C=CC=C5                                                                                                                                                                    :      9.8107:     18.1600:     14.6925:      3.4675:      0.0003:    YES   
*:          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   
*:          25659:O=C1C=CC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                      :      4.8554:     11.5820:      9.2143:      2.3677:      0.0002:    YES   
*:          25677:C1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                          :      2.7536:      5.7140:      6.8907:     -1.1767:      0.0001:    YES   
*:          25683:C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3                                                                                                                                                                                     :      5.4193:      6.8540:      9.8377:     -2.9837:      0.0001:    YES   
*:          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   
*:          25750:O=C1C=CC(=O)[CH]2[CH]1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                 :      4.2076:     11.1230:      8.4981:      2.6249:      0.0002:    YES   
*:          25792:NS(=O)(=O)C1=CC=CC2=C1C=CC(=C2)N=NC3=CC=CC4=C(C=CC=C34)S(O)(=O)=O                                                                                                                                                                   :     12.4039:     17.2900:     17.5594:     -0.2694:      0.0002:    YES   
*:          25841:OC(=O)[C](O)(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                   :      6.5674:     10.3690:     11.1069:     -0.7379:      0.0001:    YES   
*:          25843:O=C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3                                                                                                                                                                                         :      5.5355:      7.2130:      9.9662:     -2.7532:      0.0001:    YES   
*:          25856:CC1(C)CC2=C(C(O)=O)C3=CC=CC=C3N=C2C4=C1C=CC=C4                                                                                                                                                                                      :      6.5796:     11.9960:     11.1205:      0.8755:      0.0001:    YES   
*:          25867:OC1=C(CN(CC2=C(O)C(=CC=C2)[N+]([O-])=O)C3=CC=CC=C3)C=CC=C1[N+]([O-])=O                                                                                                                                                              :     10.6708:     12.0260:     15.6435:     -3.6175:      0.0001:    YES   
*:          25882:CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2N)C4=C(C3)C=CC=C4                                                                                                                                                                              :      9.8241:     11.5500:     14.7073:     -3.1573:      0.0001:    YES   
*:          25916:COC1=CC=CC(=C1)C=CC(=O)C=CC=CC2=CC=CC=C2                                                                                                                                                                                            :      2.7590:      8.6860:      6.8966:      1.7894:      0.0000:    YES   
*:          25928:O=S(=O)(SCC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      2.9647:      8.2950:      7.1241:      1.1709:      0.0001:    YES   
*:          25931:OC([CH](C1=CC=CC=C1)S(O)(=O)=O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      8.1292:     15.4920:     12.8337:      2.6583:      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   
*:          26048:CC(=O)NC1=CC=C(C=C1)C=NCCN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                                                    :     10.4643:     14.2400:     15.4151:     -1.1751:      0.0001:    YES   
*:          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   
*:          26061:CC(=O)NC1=CC=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                                          :     15.8237:     22.0440:     21.3401:      0.7039:      0.0001:    YES   
*:          26095:CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                                                 :      3.6042:      8.2920:      7.8311:      0.4609:      0.0001:    YES   
*:          26105:O=C(SCCN1CCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      3.8080:      9.6820:      8.0564:      1.6256:      0.0001:    YES   
*:          26118:CCN(CC)CCOC(=O)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                          :      4.3237:      9.3350:      8.6265:      0.7085:      0.0001:    YES   
*:          26129:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=CC(=O)C(=CC=C23)SC)OC                                                                                                                                                                              :      8.8594:     15.5230:     13.6409:      1.8821:      0.0001:    YES   
*:          26134:OCCN[CH](CC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2                                                                                                                                                                                     :      8.8104:     15.1020:     13.5867:      1.5153:      0.0001:    YES   
*:          26140:COC1=CC(=CC(=C1OC)OC)[C]2(O)N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                 :     10.3983:     16.6930:     15.3422:      1.3508:      0.0001:    YES   
*:          26145:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3=CC=CC=C3                                                                                                                                                                                          :      9.2029:     13.1880:     14.0206:     -0.8326:      0.0001:    YES   
*:          26156:CN(C(=O)CCCCC(=O)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      7.1783:      9.0940:     11.7824:     -2.6884:      0.0001:    YES   
*:          26172:C(CNC[CH]1COC2=C(O1)C=CC=C2)NC[CH]3COC4=C(O3)C=CC=C4                                                                                                                                                                                :     11.5211:     15.9510:     16.5835:     -0.6325:      0.0002:    YES   
*:          26187:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                                                                        :     12.3066:     16.1440:     17.4519:     -1.3079:      0.0001:    YES   
*:          26188:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                        :     12.3066:     17.4840:     17.4519:      0.0321:      0.0001:    YES   
*:          26189:CCOC1=C(C=CC=C1)C=NNC(=N)C(=N)NN=CC2=C(OCC)C=CC=C2                                                                                                                                                                                  :     10.3570:     15.5720:     15.2965:      0.2755:      0.0001:    YES   
*:          26230:COC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                           :      3.7134:      7.7140:      7.9518:     -0.2378:      0.0001:    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   
*:          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   
*:          26321:CC[CH]([CH](CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                      :      2.8316:      5.1590:      6.9770:     -1.8180:      0.0001:    YES   
*:          26340:CCN(CC)CCCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      2.4690:      6.0080:      6.5760:     -0.5680:      0.0000:    YES   
*:          26343:COC1=C(C[CH](C)N(CC2=CC=CC=C2)C(C)C)C=CC=C1                                                                                                                                                                                         :      2.3310:      7.3600:      6.4235:      0.9365:      0.0000:    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   
*:          26384:CCN(CC)CCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                       :      7.3946:     14.2140:     12.0215:      2.1925:      0.0001:    YES   
*:          26395:C1CCCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCCCCC4                                                                                                                                                                                           :      7.7378:      9.8700:     12.4009:     -2.5309:      0.0001:    YES   
*:          26449:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3CC2                                                                                                                                                                                     :      1.3807:      5.9360:      5.3729:      0.5631:      0.0001:    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   
*:          26488:CCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CC                                                                                                                                                                                           :      3.2995:      5.4200:      7.4942:     -2.0742:      0.0000:    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   
*:          26564:CC(C)[CH]1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O                                                                                                                                                                               :      1.8059:      5.0970:      5.8429:     -0.7459:      0.0001:    YES   
*:          26607:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC                                                                                                                                                                                        :      7.5812:      9.4230:     12.2278:     -2.8048:      0.0000:    YES   
*:          26635:CCCCCCC(C1CCCCCC1)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                :      3.4025:      4.8890:      7.6081:     -2.7191:      0.0000:    YES   
*:          26649:CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1                                                                                                                                                                                                     :      0.9405:      4.5470:      4.8863:     -0.3393:      0.0001:    YES   
*:          26677:CCCCCCCCCCCCCCCCCCOC(C)=O                                                                                                                                                                                                           :     -1.7641:      1.6640:      1.8962:     -0.2322:      0.0000:    YES   
*:          26679:CCCCCCCCCCC1OCC(CC)(CCCC)CO1                                                                                                                                                                                                        :     -1.2723:      2.5590:      2.4399:      0.1191:      0.0000:    YES   
*:          26680:CCCCCCCCCCCCCCCC(=O)O[CH](C)COC                                                                                                                                                                                                     :      1.3819:      3.7190:      5.3742:     -1.6552:      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   
*:          26742:O=C(NC1=C2C=CC=CC2=CC=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                                                        :      6.0065:     10.9360:     10.4869:      0.4491:      0.0001:    YES   
*:          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   
*:          26777:COC1=CC=C(C=C1)C23C(C4=CC=CC=C24)C5=CC=CC=C35                                                                                                                                                                                       :      2.4895:      6.3880:      6.5987:     -0.2107:      0.0002:    YES   
*:          26822:COC1=CC=C(C=C1)[C]2(O)[CH](C(=O)C3=C2C=CC=C3)C4=CC=CC=N4                                                                                                                                                                            :      8.3196:     16.0550:     13.0441:      3.0109:      0.0001:    YES   
*:          26929:CC1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                                           :      4.0078:      6.2100:      8.2773:     -2.0673:      0.0001:    YES   
*:          26978:COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OC                                                                                                                                                           :      8.4994:     12.8790:     13.2428:     -0.3638:      0.0001:    YES   
*:          26994:O=C(C[CH](N1CCOCC1)C2=CC=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                       :      3.5033:     12.3710:      7.7195:      4.6515:      0.0001:    YES   
*:          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   
*:          27002:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](OC(=O)NC3=CC=CC=C3)[CH]1O)C4=CC=CC=C4                                                                                                                                                                :     13.0666:     21.4600:     18.2921:      3.1679:      0.0002:    YES   
*:          27033:CCOC(=O)[CH]([CH](C(=O)OCC)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                              :      6.0346:      9.4240:     10.5180:     -1.0940:      0.0001:    YES   
*:          27040:CCOC(=O)C[C](O)(C1=CC2=C(OCO2)C=C1)C3=CC(=C(OC)C(=C3)OC)OC                                                                                                                                                                          :     12.5957:     16.7520:     17.7714:     -1.0194:      0.0001:    YES   
*:          27053:CN1O[CH]2CC[CH]1C[CH](C2)OC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                 :      5.7109:      9.1860:     10.1601:     -0.9741:      0.0001:    YES   
*:          27059:C1CCC(CC1)N2COC3=CC=C(OCC4=CC=CC=C4)C=C3C2                                                                                                                                                                                          :      5.3688:      8.0000:      9.7818:     -1.7818:      0.0001:    YES   
*:          27063:CCOC(=O)N1CCCC[CH]1C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.6628:     13.0820:     11.2124:      1.8696:      0.0001:    YES   
*:          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   
*:          27093:COC(=O)[CH]1[CH](O)CC[CH]2CN3CCC4=C(NC5=CC=CC=C45)[CH]3C[CH]12                                                                                                                                                                      :     10.3998:     16.5380:     15.3439:      1.1941:      0.0003:    YES   
*:          27101:CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2=C(O)C=CC(=C2)NC(C)=O                                                                                                                                                                              :     12.3747:     19.8830:     17.5271:      2.3559:      0.0001:    YES   
*:          27118:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=CC(O)=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                                       :      5.8449:     12.6970:     10.3082:      2.3888:      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   
*:          27128:CCCCN(CCCC)C1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                                                          :      4.3680:      9.2740:      8.6755:      0.5985:      0.0001:    YES   
*:          27129:CCC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      3.1387:      9.3040:      7.3165:      1.9875:      0.0001:    YES   
*:          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   
*:          27148:CC(C)C1=CC(=C(C)C=C1O)C=NC2=CC(=C(O)C=C2C)C(C)C                                                                                                                                                                                     :      5.8794:     11.3090:     10.3463:      0.9627:      0.0001:    YES   
*:          27161:COC1=C(OC)C=C(C[CH]2N(C)CCC3=C2C=C(OC)C(=C3)OC)C=C1                                                                                                                                                                                 :      7.6554:     11.7260:     12.3098:     -0.5838:      0.0001:    YES   
*:          27167:CN(C)CCC(C(=O)NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2                                                                                                                                                                                      :      9.9453:     16.1310:     14.8413:      1.2897:      0.0001:    YES   
*:          27186:CCOC1=CC2=C(C=CN=C2C=C1)[CH](O)[CH]3C[CH]4CCN3C[CH]4CC                                                                                                                                                                              :      7.8484:     14.8150:     12.5231:      2.2919:      0.0002:    YES   
*:          27197:CCOC(=O)C1=C(C)C(=C(CC2=C(C)NC(=C2C(=O)OCC)C)N1)C(=O)OCC                                                                                                                                                                            :     11.4382:     14.9390:     16.4918:     -1.5528:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                              :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          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   
*:          27234:C[C]12CCC(=O)C[CH]1CC[CH]3[CH]4CC[C](O)(C(=O)C=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                                :      6.1516:     13.4190:     10.6473:      2.7717:      0.0002:    YES   
*:          27250:COC1=CC=C(C=C1)C(C#N)(C2CCCCC2)C3CCCCC3                                                                                                                                                                                             :      3.7105:      6.0710:      7.9486:     -1.8776:      0.0001:    YES   
*:          27264:C[CH]1C[CH](C)N(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)C1                                                                                                                                                                             :      3.4615:      7.6900:      7.6733:      0.0167:      0.0001:    YES   
*:          27293:CCCN(CCC)C[CH](O)C1=CC2=C(C=C1)C=C3CCCCC3=N2                                                                                                                                                                                        :      5.6897:     13.2690:     10.1367:      3.1323:      0.0001:    YES   
*:          27302:CCO[CH](C)C(O)(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C                                                                                                                                                                                :      8.3898:     12.9170:     13.1217:     -0.2047:      0.0001:    YES   
*:          27308:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C=C                                                                                                                                                                             :      3.3516:      8.3340:      7.5518:      0.7822:      0.0002:    YES   
*:          27340:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23                                                                                                                                                                 :      7.9793:      7.2390:     12.6678:     -5.4288:      0.0002:    YES   
*:          27347:C[CH]1CC[CH](C)N1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                                                                                   :      3.0915:      7.6350:      7.2643:      0.3707:      0.0001:    YES   
*:          27349:CCCCN(CCCC)C[CH](O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                          :      5.9887:     11.3450:     10.4672:      0.8778:      0.0001:    YES   
*:          27350:CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      8.4788:     15.9550:     13.2201:      2.7349:      0.0001:    YES   
*:          27363:CCCCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3CCCC3                                                                                                                                                                                            :      8.4648:     13.1770:     13.2046:     -0.0276:      0.0001:    YES   
*:          27401:CC1=C2CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH](O)[CH]3[C]2(C)CCC1=O                                                                                                                                                                      :      5.0940:      9.5720:      9.4780:      0.0940:      0.0002:    YES   
*:          27409:CC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                                  :      6.2727:      9.1750:     10.7812:     -1.6062:      0.0002:    YES   
*:          27411:CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                                  :      6.1686:      9.4800:     10.6660:     -1.1860:      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   
*:          27427:COC1=CC(=C2N=CC=CC2=C1)NCCCN(CC(C)C)CC(C)C                                                                                                                                                                                          :      5.9516:     12.8210:     10.4262:      2.3948:      0.0001:    YES   
*:          27458:CC(=O)O[CH]1CC[CH]2[CH]3CC[CH]4CCCC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                             :      1.7834:      2.9630:      5.8181:     -2.8551:      0.0002:    YES   
*:          27476:CC(C)(C)C1=CC=C(OCCCCCCCN2CCNCC2)C=C1                                                                                                                                                                                               :      5.4915:      9.5300:      9.9176:     -0.3876:      0.0001:    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   
*:          27546:CCCCCCCCCCCCCCCCCCSCCC(O)=O                                                                                                                                                                                                         :      1.0840:      6.0190:      5.0449:      0.9741:      0.0000:    YES   
*:          27557:CCCCCCCCN(CCCCCCCC)CCCC(=O)OC                                                                                                                                                                                                       :      2.3561:      5.0920:      6.4513:     -1.3593:      0.0000:    YES   
*:          27576:O=C1C2=C(C=CC=C2)C(=O)C3=C1C4=C(C=CC=C4)C5=C3C=CC=C5                                                                                                                                                                                :      4.6740:     10.5190:      9.0138:      1.5052:      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   
*:          27594:CC1=CC=CC2=C1OC3=C(C=CC=C3)[CH]2N4C(=S)SC(=CC5=CC=CO5)C4=O                                                                                                                                                                          :      7.7169:     11.4910:     12.3778:     -0.8868:      0.0003:    YES   
*:          27597:[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                             :     11.8072:     12.0980:     16.8998:     -4.8018:      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   
*:          27622:OC1=CC=C2C=C(C=C(C2=C1N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                          :     17.8771:     25.0510:     23.6103:      1.4407:      0.0002:    YES   
*:          27641:OC1=C(CC2=C3C=CC=CC3=CC=C2N=C)C4=CC=CC=C4C=C1                                                                                                                                                                                       :      3.9046:      9.9670:      8.1632:      1.8038:      0.0001:    YES   
*:          27646:CC1=C(NC(=O)C2=CC3=C(C=C2O)C=C4C=CC=CC4=C3)C=CC=C1                                                                                                                                                                                  :      8.1950:     11.7750:     12.9063:     -1.1313:      0.0001:    YES   
*:          27657:N(C1=CC=CC=C1)C2=CC=CC3=C(NC4=CC=CC=C4)C=CC=C23                                                                                                                                                                                     :      6.9843:     10.6990:     11.5679:     -0.8689:      0.0001:    YES   
*:          27710:C(NCOC1=CC2=C(C=CC=C2)C=C1)OC3=CC4=CC=CC=C4C=C3                                                                                                                                                                                     :      7.3812:      8.9280:     12.0066:     -3.0786:      0.0001:    YES   
*:          27714:O=C(OC1=CC2=C(OCN(CC3=CC=CC=C3)C2)C=C1)C4=CC=CC=C4                                                                                                                                                                                  :      8.6266:      9.6540:     13.3834:     -3.7294:      0.0001:    YES   
*:          27743:CC1=CC=C(C=C1)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      2.9782:      7.0280:      7.1390:     -0.1110:      0.0001:    YES   
*:          27745:O=C(C[CH](SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      2.4990:      9.0430:      6.6093:      2.4337:      0.0001:    YES   
*:          27771:C1OC2=CC=C(OCC3=CC=CC=C3)C=C2CN1CC4=CC=CC=C4                                                                                                                                                                                        :      6.6997:      9.3510:     11.2532:     -1.9022:      0.0001:    YES   
*:          27788:O=C(NOC(=O)C1=CC=CC=C1)[CH]2CCCC[CH]2C(=O)NOC(=O)C3=CC=CC=C3                                                                                                                                                                        :     10.8457:     14.4870:     15.8367:     -1.3497:      0.0002:    YES   
*:          27817:CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2O1                                                                                                                                                                 :     10.3079:     14.0000:     15.2422:     -1.2422:      0.0002:    YES   
*:          27833:O[CH](CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      5.8272:     12.0300:     10.2887:      1.7413:      0.0001:    YES   
*:          27838:COC1=CC=C(C=C1)[C](O)(CNCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      7.7518:     13.6000:     12.4163:      1.1837:      0.0001:    YES   
*:          27848:NC1=NC2=NC(=NC(=C2N=C1C3=CC=C(C=C3)N(CCO)CCO)N)C4=CC=CC=C4                                                                                                                                                                          :     16.3999:     26.3710:     21.9772:      4.3938:      0.0002:    YES   
*:          27868:OC(=O)[CH](CSSC[CH](NC(=O)CC1=CC=CC=C1)C(O)=O)NC(=O)CC2=CC=CC=C2                                                                                                                                                                    :     14.1651:     22.2670:     19.5065:      2.7605:      0.0001:    YES   
*:          27883:COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                                                                                                        :      7.8120:     11.2770:     12.4829:     -1.2059:      0.0001:    YES   
*:          27886:COC1=C(OC)C(=CC(=C1)[CH]2[CH]3COC[CH]3[CH](O)C4=C2C=C5OCOC5=C4)OC                                                                                                                                                                   :     11.2118:     17.5060:     16.2415:      1.2645:      0.0003:    YES   
*:          27889:COC1=CC(=CC(=C1OC)OC)C[CH]2[CH](COC2=O)[CH](O)C3=CC4=C(OCO4)C=C3                                                                                                                                                                    :     10.9757:     16.9830:     15.9805:      1.0025:      0.0002:    YES   
*:          27890:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]([CH](CO)[CH](O)C3=C2C=C4OCOC4=C3)C(O)=O                                                                                                                                                              :     12.7551:     20.8830:     17.9477:      2.9353:      0.0002:    YES   
*:          27896:COC1=CC=C2C=CC=CC2=C1[CH](CC3=CC=C(C)C=C3)NCCO                                                                                                                                                                                      :      5.5776:     13.3520:     10.0127:      3.3393:      0.0001:    YES   
*:          27919:O=C(CCCSCCCC(=O)NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                                                     :      8.0963:     14.3810:     12.7972:      1.5838:      0.0001:    YES   
*:          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   
*:          27926:CCOC(=O)[C](CC1=C(C[C](NC(C)=O)(C#N)C(=O)OCC)C=CC=C1)(NC(C)=O)C#N                                                                                                                                                                   :     14.8999:     20.8570:     20.3188:      0.5382:      0.0002:    YES   
*:          27942:CC(C)C1=CC2=C(C=C1)C3=CC(=CC(=C3C=C2)C)[CH](O)CN(C)C                                                                                                                                                                                :      6.4228:     11.5330:     10.9471:      0.5859:      0.0001:    YES   
*:          27972:O=S(=O)(N1CCOCC1)C2=CC=C(OCCOC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C=C2                                                                                                                                                                    :     12.1325:     16.9100:     17.2594:     -0.3494:      0.0002:    YES   
*:          27985:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C]5(OC(=O)[CH](O)[CH]5O)[C]4(C)CC(=O)[CH]23                                                                                                                                                         :      9.1641:     12.5330:     13.9777:     -1.4447:      0.0004:    YES   
*:          28001:CC(=O)O[CH]1C[N+](C)(C)CCCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                :     10.0577:     17.2520:     14.9656:      2.2864:      0.0001:    YES   
*:          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   
*:          28005:CN1[CH](CCC[CH]1CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3                                                                                                                                                                                   :      7.3044:     14.0830:     11.9218:      2.1612:      0.0001:    YES   
*:          28009:CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :     12.4884:     18.0590:     17.6528:      0.4062:      0.0001:    YES   
*:          28046:COC1=CC=CC(=C1OC)[CH](CC=C)OC(=O)[CH]2[CH](C=C(C)C)C2(C)C                                                                                                                                                                           :      3.2796:      6.4190:      7.4722:     -1.0532:      0.0001:    YES   
*:          28054:CCC(=O)C(C[CH](C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      7.6172:     17.4450:     12.2675:      5.1775:      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   
*:          28086:CCN(CC)CCCNC1=NC(=CC(=N1)NC2=CC3=C(N)C=C(C)N=C3C=C2)C                                                                                                                                                                               :     14.0741:     18.8760:     19.4059:     -0.5299:      0.0001:    YES   
*:          28107:CCCCCCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)C=C1                                                                                                                                                                              :     13.0770:     19.6310:     18.3036:      1.3274:      0.0001:    YES   
*:          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   
*:          28148:CCOC(=O)N1CCN(CCCOC2=C(C=CC=C2)C3CCCCC3)CC1                                                                                                                                                                                         :      6.3530:     11.9510:     10.8700:      1.0810:      0.0001:    YES   
*:          28152:CCN(CC)C1=CC(=C(CCC2=C(N)C=C(C=C2)N(CC)CC)C=C1)N                                                                                                                                                                                    :      8.3117:     13.2040:     13.0354:      0.1686:      0.0001:    YES   
*:          28163:C[CH](CO)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                                   :      4.4276:      9.5200:      8.7414:      0.7786:      0.0002:    YES   
*:          28169:CCCCOC(=O)C1=CC=CC(=C1)C(=O)OCCCCCCCC(C)C                                                                                                                                                                                           :      3.1530:      5.1740:      7.3323:     -2.1583:      0.0000:    YES   
*:          28182:CC1(C)CCC[N+]1(C)CCOC(=O)[C](O)(C2CCCC2)C3=CC=CC=C3                                                                                                                                                                                 :     10.8110:     16.5830:     15.7984:      0.7846:      0.0001:    YES   
*:          28197:CC1=CC=CC=[N+]1CCCCCCCCCC[N+]2=C(C)C=CC=C2                                                                                                                                                                                          :     12.8868:     11.3200:     18.0933:     -6.7733:      0.0000:    YES   
*:          28204:CCCCOC1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                                          :      8.2851:     12.8630:     13.0060:     -0.1430:      0.0001:    YES   
*:          28206:CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C                                                                                                                                                                                  :      1.1313:      6.8010:      5.0972:      1.7038:      0.0000:    YES   
*:          28217:CCCCCCCC[C](CCN(CC)CC)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                           :      4.0794:      9.1820:      8.3564:      0.8256:      0.0000:    YES   
*:          28219:CC[N+](C)(CC)CCOC(=O)[CH](C1=CC=CC=C1)C2(O)CCC(C)CC2                                                                                                                                                                                :      9.6769:     19.8570:     14.5446:      5.3124:      0.0001:    YES   
*:          28233:CCCCCCCCCCCCCCCCNC1=CC=CC=C1                                                                                                                                                                                                        :      0.9023:      3.5330:      4.8440:     -1.3110:      0.0000:    YES   
*:          28238:C[N+]1(CCCCCC1)CC2=CC=C(C[N+]3(C)CCCCCC3)C=C2                                                                                                                                                                                       :     12.9699:     18.8040:     18.1851:      0.6189:      0.0001:    YES   
*:          28259:CCCCCCCCC=CCCCCCCCCCCCC(O)=O                                                                                                                                                                                                        :      0.1731:      3.8570:      4.0379:     -0.1809:      0.0000:    YES   
*:          28283:CCCCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                                         :     -0.2789:      1.4180:      3.5382:     -2.1202:      0.0000:    YES   
*:          28315:OC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C3=C(C=CC=C3)C=C1C(=O)NC4=CC=CC=C4                                                                                                                                                               :     11.4638:     15.7750:     16.5201:     -0.7451:      0.0002:    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   
*:          28452:CCN(CC)C1=CC=C(C=CC2=CC(=C3C=C(C)C=CC3=N2)C)C=C1                                                                                                                                                                                    :      4.0336:      9.2680:      8.3057:      0.9623:      0.0001:    YES   
*:          28454:C(CC[N+]1=CC2=C(C=CC=C2)C=C1)CC[N+]3=CC4=CC=CC=C4C=C3                                                                                                                                                                               :     15.5708:     14.0410:     21.0605:     -7.0195:      0.0001:    YES   
*:          28495:CCOC(=O)CC[CH](NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1)C(=O)OCC                                                                                                                                                                 :     11.0788:     16.0890:     16.0945:     -0.0055:      0.0001:    YES   
*:          28506:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4C(=O)C[C]13C                                                                                                                                                          :      8.7275:     16.0960:     13.4950:      2.6010:      0.0003:    YES   
*:          28509:CCN(CC)CCOC1=CC=C(C=C1)C=C2CCCC3=C2C=CC=C3                                                                                                                                                                                          :      4.3401:      8.0660:      8.6446:     -0.5786:      0.0001:    YES   
*:          28526:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)C=[N+]=[N-]                                                                                                                              :     18.0502:     20.1190:     23.8016:     -3.6826:      0.0002:    YES   
*:          28536:CC1=CC(=CC(=C1O)CC2=C(O)C(=CC(=C2)C(C)(C)C)C=O)C(C)(C)C                                                                                                                                                                             :      5.5628:      9.9210:      9.9963:     -0.0753:      0.0001:    YES   
*:          28557:CCCOC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      5.5645:      9.7120:      9.9983:     -0.2863:      0.0001:    YES   
*:          28571:CCOC(=O)[CH](N(CCCN(CC)CC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                   :      6.0429:      9.1730:     10.5271:     -1.3541:      0.0001:    YES   
*:          28580:CC1=CC(=C(O)C(=C1)C(C)(C)C)CC2=C(O)C(=CC(=C2)C)C(C)(C)C                                                                                                                                                                             :      5.1930:     10.3750:      9.5875:      0.7875:      0.0001:    YES   
*:          28581:COC1=CC=C(C=C1)C(C[CH](C)CC(C)(C)C)C2=CC=C(OC)C=C2                                                                                                                                                                                  :      1.4398:      4.7900:      5.4382:     -0.6482:      0.0001:    YES   
*:          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   
*:          28612:C[CH]1CC(C)(C)CN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                              :      3.4148:      7.4440:      7.6217:     -0.1777:      0.0001:    YES   
*:          28620:CC(=NOCC(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                    :      6.2399:      9.7640:     10.7450:     -0.9810:      0.0002:    YES   
*:          28640:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=C1)OC(C)=O                                                                                                                                                                 :      4.2087:      5.5700:      8.4994:     -2.9294:      0.0002:    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   
*:          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   
*:          28708:CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O                                                                                                                                                                                            :      2.2748:      6.2750:      6.3614:     -0.0864:      0.0000:    YES   
*:          28722:CCCCCCCCCCCC(=O)O[CH](C)C(=O)N(CCCC)CCCC                                                                                                                                                                                            :      3.7406:      6.9510:      7.9819:     -1.0309:      0.0000:    YES   
*:          28744:O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C(=C12)C5=CC=CC=C5                                                                                                                                                                          :      5.4368:      8.4380:      9.8571:     -1.4191:      0.0002:    YES   
*:          28838:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                                                                         :     19.2105:     21.2770:     25.0844:     -3.8074:      0.0004:    YES   
*:          28867:C[CH](S[CH](C)C(=O)NN=CC=CC1=CC=CC=C1)C(=O)NN=CC=CC2=CC=CC=C2                                                                                                                                                                       :      7.8195:     14.9030:     12.4912:      2.4118:      0.0001:    YES   
*:          28890:CCOC(=O)[CH]1[CH](C2=CC=C(OC)C(=C2)OC)C3=C(C=C(OC)C(=C3)OC)C(=O)C1=CO                                                                                                                                                               :     11.0114:     17.4460:     16.0200:      1.4260:      0.0001:    YES   
*:          28893:CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                                 :      9.0183:     14.2780:     13.8166:      0.4614:      0.0001:    YES   
*:          28911:COC1=CC(=CC=C1O)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                                             :      8.0824:     13.2200:     12.7819:      0.4381:      0.0001:    YES   
*:          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   
*:          28969:CCCCCCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                       :      6.0726:      9.1430:     10.5599:     -1.4169:      0.0001:    YES   
*:          28976:CCN(CC)CCC(C(=O)N1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      5.8264:     12.3760:     10.2878:      2.0882:      0.0001:    YES   
*:          28985:CCCCN(C(=O)OCCOC(=O)N(CCCC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      8.7499:      7.5040:     13.5197:     -6.0157:      0.0001:    YES   
*:          28993:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4C=CC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                              :      4.6521:      9.8790:      8.9895:      0.8895:      0.0003:    YES   
*:          29030:CC(C)CNCC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CNCC(C)C)C=C2                                                                                                                                                                              :     12.6687:     16.0200:     17.8522:     -1.8322:      0.0001:    YES   
*:          29038:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                               :      4.3728:      9.7330:      8.6808:      1.0522:      0.0003:    YES   
*:          29045:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[C]4(O)C(=O)COC(C)=O)[CH]3CCC2=CC1=O                                                                                                                                                       :      7.7276:     11.0820:     12.3896:     -1.3076:      0.0002:    YES   
*:          29053:CCCCN(CCCC)CCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      4.5394:      9.9550:      8.8650:      1.0900:      0.0001:    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   
*:          29071:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC(=O)[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                             :      4.8319:     11.8120:      9.1883:      2.6237:      0.0002:    YES   
*:          29086:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)C3=CC[C]12C                                                                                                                                                                 :      4.5560:      9.3980:      8.8833:      0.5147:      0.0002:    YES   
*:          29103:CN(C)CCC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                  :      7.4454:      8.9210:     12.0776:     -3.1566:      0.0002:    YES   
*:          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   
*:          29147:CC(=C)C[N+](C)(C)CCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C                                                                                                                                                                                :      6.3245:     15.4110:     10.8384:      4.5726:      0.0000:    YES   
*:          29150:CCCCCCNCC1=C(O)C(=CC(=C1)C(C)(C)C)CNCCCCCC                                                                                                                                                                                          :      6.6285:     11.8150:     11.1745:      0.6405:      0.0000:    YES   
*:          29160:CCCCCC(=O)OCCCC[CH](COC(=O)CCCCC)OC(=O)CCCCC                                                                                                                                                                                        :      3.9155:      6.9100:      8.1753:     -1.2653:      0.0000:    YES   
*:          29187:CCCCCCCCCCCCOCCCCCCCCCCCC                                                                                                                                                                                                           :     -2.8097:      0.3580:      0.7403:     -0.3823:      0.0000:    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   
*:          29320:CCCCN(CCCC)CCC(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                                   :      4.3039:      9.4720:      8.6046:      0.8674:      0.0001:    YES   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                                                                                 :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29332:COC1=CC=C(C=C1)[CH]([CH](N2CCOCC2)C(=O)C3=CC=C(OC)C=C3)N4CCOCC4                                                                                                                                                                     :     10.2234:     18.0720:     15.1488:      2.9232:      0.0002:    YES   
*:          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   
*:          29345:CCC(=O)C(C[CH](C)N1CCCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                 :      2.9948:      9.1670:      7.1573:      2.0097:      0.0001:    YES   
*:          29386:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]4(OC(C)=O)C(C)=O)[CH]3CC=C2C1                                                                                                                                                          :      5.6062:      7.8930:     10.0444:     -2.1514:      0.0002:    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
*:          29439:CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                          :      0.8734:      3.9590:      4.8121:     -0.8531:      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   
*:          29496:C1=CC=C(C=C1)C(C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      3.1357:      6.6060:      7.3131:     -0.7071:      0.0001:    YES   
*:          29526:CN1C2=C(C=CC=C2)[CH](C3=CC=CC=C3)C4=C1C=C(NC5=CC=CC=C5)C=C4                                                                                                                                                                         :      7.5774:      9.8630:     12.2235:     -2.3605:      0.0002:    YES   
*:          29545:C(C1=CC=CC=C1)C2=CC=C(SSC3=CC=C(CC4=CC=CC=C4)C=C3)C=C2                                                                                                                                                                              :      3.3603:      6.4150:      7.5615:     -1.1465:      0.0001:    YES   
*:          29547:C[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                                       :      5.4533:     12.6000:      9.8753:      2.7247:      0.0001:    YES   
*:          29570:CC1=CC(=O)OC2=C1C=CC(=C2)OC[CH]3CO[CH](CO3)COC4=CC5=C(C=C4)C(=CC(=O)O5)C                                                                                                                                                            :     13.4975:     15.0990:     18.7685:     -3.6695:      0.0003:    YES   
*:          29592:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C4=CC=C(C=C4)C5=NCCN5                                                                                                                                                   :     20.7313:     18.6540:     26.7657:     -8.1117:      0.0004:    YES   
*:          29596:C1CN(CCC2=CC=CC=C2)C[CH]1COC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      4.6188:      9.5110:      8.9528:      0.5582:      0.0001:    YES   
*:          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   
*:          29640:CC(=O)O[CH]1CC[CH]2[CH]3CCC4=C[CH](C=C[C]4(C)[CH]3CC[C]12C)C5=CC=CC=N5                                                                                                                                                              :      4.3610:      6.9790:      8.6678:     -1.6888:      0.0003:    YES   
*:          29645:CCN(CC)CCN(C1CCCCC1)C(=O)C2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                               :      9.0359:     13.1330:     13.8360:     -0.7030:      0.0001:    YES   
*:          29646:COC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCCCC2)C3=CC=CC=C3)N4CCCCC4                                                                                                                                                                         :      7.3898:     12.4880:     12.0162:      0.4718:      0.0001:    YES   
*:          29667:C[CH]([CH](O)C1=CC=CC=C1)N(C)C(=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                      :     15.8949:     24.3260:     21.4188:      2.9072:      0.0001:    YES   
*:          29668:COC(=O)C=C1CC[CH]2[CH]3CC=C4C=C(CC[C]4(C)[CH]3C(=O)C[C]12C)N5CCCC5                                                                                                                                                                  :      4.8488:      9.7380:      9.2070:      0.5310:      0.0003:    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   
*:          29685:CCN(CC)CC1=CC(=CC(=C1O)C2=CC=CC=C2)[CH]3C[CH](C)CC(C)(C)C3                                                                                                                                                                          :      4.5362:      9.7100:      8.8615:      0.8485:      0.0001:    YES   
*:          29692:C[CH]1CC(C)(C)[N+](C)(CCC(C(=O)N(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                    :      9.9782:     20.3950:     14.8777:      5.5173:      0.0001:    YES   
*:          29694:CCN(CC)C1=C(C)C(=CC=C1)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)N(CC)CC                                                                                                                                                                      :     13.8957:     13.8860:     19.2086:     -5.3226:      0.0001:    YES   
*:          29695:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC5CCCC5                                                                                                                                                                   :      2.4715:      6.3790:      6.5788:     -0.1998:      0.0003:    YES   
*:          29710:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](OC=O)[C]12C)OC=O                                                                                                                                                   :      6.2909:      9.9510:     10.8013:     -0.8503:      0.0002:    YES   
*:          29743:C[CH](CCC(=O)NCCS(O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                                       :     14.7207:     20.2800:     20.1207:      0.1593:      0.0002:    YES   
*:          29745:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                                          :      4.5407:      9.0170:      8.8664:      0.1506:      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   
*:          29756:CCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCC                                                                                                                                                                                               :      1.2703:      4.3980:      5.2509:     -0.8529:      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   
*:          29781:OC1=CC(=CC2=C1C=CC(=C2)N=NC3=C(C=C4C=C(NC(=O)C5=CC=CC=C5)C=CC4=C3O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                            :     21.6141:     34.1240:     27.7416:      6.3824:      0.0003:    YES   
*:          29791:COC1=CC=C(C=C1)C2(C3=CC=C(O)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=CC=C5                                                                                                                                                                     :      7.5691:     13.5020:     12.2144:      1.2876:      0.0002:    YES   
*:          29792:O=C(OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                       :      7.4505:      8.9960:     12.0833:     -3.0873:      0.0001:    YES   
*:          29796:CN(C)C1=CC=C(C=C1)C(C2=C(O)C3=C(OC2=O)C=C(O)C=C3)C4=C(O)C5=C(OC4=O)C=C(O)C=C5                                                                                                                                                       :     20.9031:     23.7260:     26.9556:     -3.2296:      0.0002:    YES   
*:          29812:O=C(CCN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                             :      5.3809:     11.3860:      9.7953:      1.5907:      0.0001:    YES   
*:          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   
*:          29840:O=S(=O)(CC1=CC=CC=C1)C(CCCC2=CC=CC=C2)(CCC#N)S(=O)(=O)CC3=CC=CC=C3                                                                                                                                                                  :      6.7638:     15.3220:     11.3242:      3.9978:      0.0002:    YES   
*:          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   
*:          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   
*:          29903:CC(C)(C1=CC=CC=C1)C2=CC(=C(O)C(=C2)CN3CCCCC3)CN4CCCCC4                                                                                                                                                                              :      9.0730:     13.5510:     13.8770:     -0.3260:      0.0001:    YES   
*:          29924:CCCCN(CCCC)CC1=CC2=C(CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)C=C1O                                                                                                                                                                         :      4.3387:     11.9430:      8.6431:      3.2999:      0.0002:    YES   
*:          29940:CC(C)(C)CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                   :      8.2814:     10.4560:     13.0018:     -2.5458:      0.0002:    YES   
*:          29956:OC1=C(CNC2CCCCC2)C=C(CNC3CCCCC3)C=C1CNC4CCCCC4                                                                                                                                                                                      :      9.6488:     16.2820:     14.5136:      1.7684:      0.0001:    YES   
*:          29979:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4[CH](O)CCC[C]4(C)[CH]3CC[C]12C                                                                                                                                                         :      2.7230:      5.2300:      6.8569:     -1.6269:      0.0002:    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   
*:          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
*:          30003:NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O                                                                                                                                                            :     14.7184:     21.8890:     20.1181:      1.7709:      0.0003:    YES   
*:          30017:OS(=O)(=O)C1=C2C=CC(=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)C=C2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                    :     27.1272:     35.3390:     33.8365:      1.5025:      0.0004:    YES   
*:          30038:O=C(C1=CC=CC=C1)C2=CC=C(OCCOC3=CC=C(C=C3)C(=O)C4=CC=CC=C4)C=C2                                                                                                                                                                      :      6.2541:     12.6230:     10.7606:      1.8624:      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   
*:          30162:CC[CH](C(C)C)C(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                 :      8.4870:     10.5900:     13.2292:     -2.6392:      0.0002:    YES   
*:          30170:OCC[N+]1(CCC(CC1)C2CC[N+](CCO)(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4                                                                                                                                                                        :     16.2061:     25.6900:     21.7629:      3.9271:      0.0001:    YES   
*:          30184:CCCCCCCCC=CCCCCCCCC1=NC(C)(C)CN1C2=CC=CC=C2                                                                                                                                                                                         :      1.7043:      3.3220:      5.7306:     -2.4086:      0.0001:    YES   
*:          30206:CCCCCCCCN(CCCCCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                                       :      4.4762:     10.0300:      8.7951:      1.2349:      0.0001:    YES   
*:          30207:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC2=CC=CC=C2                                                                                                                                                                                        :      7.5188:     17.5540:     12.1588:      5.3952:      0.0000:    YES   
*:          30236:O=C1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                                       :      3.6527:     10.5580:      7.8847:      2.6733:      0.0002:    YES   
*:          30242:CC(=O)NC1=C2C(=C(N=NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)C=C(C=C5)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                      :     31.0960:     39.2130:     38.2242:      0.9888:      0.0004:    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   
*:          30311:CCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=C(CCCC)C=C2                                                                                                                                                                       :      7.8399:     18.0670:     12.5137:      5.5533:      0.0001:    YES   
*:          30313:CCN(CC)CCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(OCCCN(CC)CC)C=C2                                                                                                                                                                             :      5.7966:     11.1540:     10.2548:      0.8992:      0.0001:    YES   
*:          30322:CCCCCCCCN(CCCCCCCC)C[CH](O)C1=C2C=CC=CC2=NC(=C1)OCC                                                                                                                                                                                 :      6.5988:     12.1600:     11.1417:      1.0183:      0.0001:    YES   
*:          30376:CC1(C)O[CH]2O[CH]([CH](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]2O1                                                                                                                                          :     13.3974:     17.2030:     18.6578:     -1.4548:      0.0003:    YES   
*:          30404:CC(=O)OC=C(C)[CH]1CC[CH]2[C]1(C)CC=C3[C]4(C)CC[CH](C[C]45C=C[C]23[CH]6[CH]5C(=O)OC6=O)OC(C)=O                                                                                                                                       :      9.1807:      8.3170:     13.9961:     -5.6791:      1.0004:          No
*:          30405:COC(=O)C[CH]1[C]2(C)[CH](O[CH]3C[CH](C(=C23)C)C4=COC=C4)[CH](OC(C)=O)[CH]5[C](C)(C=CC(=O)[C]15C)C(=O)OC                                                                                                                             :      9.6514:     14.8960:     14.5164:      0.3796:      0.0005:    YES   
*:          30406:CCCCCCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C)C4=CC=CC=C24                                                                                                                                                                           :      8.3749:     13.0790:     13.1052:     -0.0262:      0.0001:    YES   
*:          30407:CC(C)C1=C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2C[CH]1[CH]5[CH]3C(=O)N(C5=O)C6=CC=CC=C6                                                                                                                                           :      8.4451:     11.0810:     13.1829:     -2.1019:      0.0005:    YES   
*:          30417:CCN(CC)CCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCN(CC)CC                                                                                                                                                                 :     15.8548:     20.4670:     21.3745:     -0.9075:      0.0002:    YES   
*:          30431:C[CH](CC[CH](O)C1=CC=CC=C1)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                     :      3.6217:      6.6760:      7.8505:     -1.1745:      0.0003:    YES   
*:          30432:CC(C)(C)C1=C(O)C(=CC(=C1)C=CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C                                                                                                                                                             :      4.5616:     10.2250:      8.8895:      1.3355:      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   
*:          30474:CC(C)CCC[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCCC(C)C                                                                                                                                                                              :     -5.1798:     -0.1850:     -1.8799:      1.6949:      0.0000:    YES   
*:          30478:O=C1C2=CC=CC=C2C(=O)C3=C(NC4=C5C=CC=C6C(=O)C7=C(C=CC=C7)C(=C56)C=C4)C=CC=C13                                                                                                                                                        :     11.0108:     16.3290:     16.0193:      0.3097:      0.0004:    YES   
*:          30480:OC1=CC(=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=CC(=C(N=NC5=CC6=C(C=C5)C=C(C=C6)S(O)(=O)=O)C(=C4C=C3)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                   :     32.0148:     42.5070:     39.2399:      3.2671:      0.0004:    YES   
*:          30513:CCCCCN(CCCCC)[CH](C)[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                                  :      5.2601:     10.4260:      9.6618:      0.7642:      0.0001:    YES   
*:          30516:CCCCCCCCCC1CCN(CC1)C(C2=CC=C(NC(C)=O)C=C2)C3=CC=C(NC(C)=O)C=C3                                                                                                                                                                      :      9.3152:     14.1840:     14.1448:      0.0392:      0.0001:    YES   
*:          30528:CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC                                                                                                                                                                                                 :     -3.1586:      0.8600:      0.3546:      0.5054:      0.0000:    YES   
*:          30563:CC1=CC=C(C=C1)S(=O)(=O)C[CH]2[CH](CS(=O)(=O)C3=CC=C(C)C=C3)C4C5=C(C=CC=C5)C2C6=C4C=CC=C6                                                                                                                                            :      9.4131:     13.0320:     14.2530:     -1.2210:      0.0003:    YES   
*:          30580:CC(C)(C)C1=C2CN(COC2=C(C3=C1OCN(CC4=CC=CC=C4)C3)C(C)(C)C)CC5=CC=CC=C5                                                                                                                                                               :      8.1640:     10.9670:     12.8721:     -1.9051:      0.0002:    YES   
*:          30646:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCCCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                                         :     17.3545:     20.7500:     23.0324:     -2.2824:      0.0001:    YES   
*:          30651:CN(CC1=C(O)C(=CC(=C1C)C(C)(C)C)C(C)(C)C)CC2=C(C)C(=CC(=C2O)C(C)(C)C)C(C)(C)C                                                                                                                                                        :      5.6331:     12.8570:     10.0741:      2.7829:      0.0001:    YES   
*:          30673:NC1=C2C=CC(=CC2=C(C=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C6C=C(C=CC6=C(N)C=C5)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                     :     34.6199:     43.2860:     42.1199:      1.1661:      0.0004:    YES   
*:          30697:O[C]1(COC(=O)C2=CC=CC=C2)OC[CH](OC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=CC=CC=C5                                                                                                                                     :     13.4746:     21.5720:     18.7431:      2.8289:      0.0003:    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   
*:          30709:CC(=O)C1=C(C)C2=CC3=NC(=CC4=C(CCC(O)=O)C(=C(N4)C=C5N=C(C=C1N2)C(=C5C(C)=O)C)C)C(=C3C)CCC(O)=O                                                                                                                                       :     17.7524:     27.0480:     23.4723:      3.5757:      0.0004:    YES   
*:          30710:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=O)C)C(=C3C=O)C                                                                                                                                             :     16.2538:     21.7640:     21.8156:     -0.0516:      0.0003:    YES   
*:          30750:CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC                                                                                                                                                                                          :      1.7147:      8.8890:      5.7422:      3.1468:      0.0000:    YES   
*:          30759:CC1=CC(=CC=C1N=NC2=CC3=C(C=CC=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)NC(=O)NC4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                   :     37.3745:     42.3400:     45.1652:     -2.8252:      0.0005:    YES   
*:          30767:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4O)C6=CC=CC=C6)C7=C2C=C8OCOC8=C7                                                                                                                :     17.6398:     28.2180:     23.3478:      4.8702:      1.0010:          No
*:          30769:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)C=C)C(=C3C)C=NO                                                                                                                                            :     15.9594:     19.2150:     21.4902:     -2.2752:      0.0003:    YES   
*:          30783:CCCCC[CH](O)[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=C[CH](O)[CH](C)OC1=O)C                                                                                                                       :     21.0251:     16.6700:     27.0905:    -10.4205:      0.0001:    YES   
*:          30794:C1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3)C(=C2C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                                          :      5.6462:      8.0530:     10.0886:     -2.0356:      0.0003:    YES   
*:          30835:OC(C1=CC=C(C=C1)C2=CC=CC=C2)(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6                                                                                                                                                      :      5.9763:     12.1930:     10.4535:      1.7395:      0.0003:    YES   
*:          30852:CC(=C)[CH]1CC[C]2(C)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]12                                                                                                                                :      1.4493:      2.7260:      5.4488:     -2.7228:      0.0004:    YES   
*:          30864:OC1=CC(=CC=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=C2C=CC=C7                                                                                                                                                   :      6.5767:     12.0670:     11.1172:      0.9498:      0.0003:    YES   
*:          30909:COC1=C(C=CC(=C1)C2=CC=C(C(=C2)OC)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+]([O-])=O)C5=CC=CC=C5)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+]([O-])=O)C8=CC=CC=C8                                                                                              :     31.3436:     36.5240:     38.4979:     -1.9739:      0.0010:    YES   
*:          30926:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=NCCCN(C)C)C(=C1O)O)C3=C(O)C4=C(C=C3C)C(=C(O)C(=C4C=NCCCN(C)C)O)C(C)C                                                                                                                                  :     22.4123:     37.0310:     28.6240:      8.4070:      0.0002:    YES   
*:          30927:CC(=O)OC[CH]1O[CH](O[CH]2[CH](COC(C)=O)O[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O                                                           :     29.8974:     39.4380:     36.8990:      2.5390:      0.0003:    YES   
*:          30950:C[CH]1O[CH](C[CH](O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[CH](CC[CH]6[CH]5CC[C]7(C)[CH](CC[C]67O)C8=CC(=O)OC8)C4                                                                             :     16.8409:     24.8960:     22.4646:      2.4314:      1.0011:          No
*:          30953:O=C(NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=C5C(=O)C6=CC=CC(=C6C(=O)C5=CC=C4)NC(=O)C7=CC=CC=C7)C8=CC=CC=C8                                                                                                                         :     19.5405:     28.5260:     25.4491:      3.0769:      0.0008:    YES   
*:          30977:C[C]1[CH][CH][C]2[N][C](S[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)N4ON4[C]5[CH][CH][C](C=C[C]6[CH][CH][C]([CH][C]6S(O)(=O)=O)N7ON7[C]8[CH][CH][C]([CH][CH]8)[C]9[N][C]%10[CH][CH][C](C)[CH][C]%10S9)[C]([CH]5)S(O)(=O)=O                 :      8.7735:     29.0740:     13.5459:     15.5281:     10.0023:          No
*:          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   
*:          31049:CCCCCC[CH](O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC[CH](O)CCCCCC)OC(=O)CCCCCCCCCC[CH](O)CCCCCC                                                                                                                                        :      6.2656:     10.1610:     10.7733:     -0.6123:      0.0001:    YES   

The number of outliers is 7
