This file contains prediction for the invisible validation set

Data taken from file #ValidationSet4.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           =    1861
r2          =    0.7898
r02         =    0.7486
rr02        =    0.7897
(r2-r02)/r2 =    0.0522 should be < 0.1
(r2-rr02)/r2=    0.0001 should be < 0.1
k           =    0.9776 should be 0.85 <  k < 1.15
kk          =    0.9847 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6294 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1861
r2          =    0.7898
r02         =    0.7897
rr02        =    0.7486
(r2-r02)/r2 =    0.0001 should be < 0.1
(r2-rr02)/r2=    0.0522 should be < 0.1
k           =    0.9847 should be 0.85 <  k < 1.15
kk          =    0.9776 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7824 should be > 0.5

Average Rm2 = 0.7059 should be larger 0.5
Delta Rm2 = 0.1530 should be lower 0.2

IIC(validation)             =   0.8601
CII(validation)             =   0.8763
RMSE(validation)            =   2.2081
MAE(validation)             =   1.7072
CCC(validation)             =   0.8844
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 
*:             61:CC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                        :      2.5343:      7.4950:      6.6482:      0.8468:      0.0001:    YES   
*:             91:CC(=O)NO                                                                                                                                                                                                            :      4.2063:     10.6500:      8.4967:      2.1533:      0.0001:    YES   
*:            115:NC(=N)CO                                                                                                                                                                                                            :      3.5798:     10.9590:      7.8041:      3.1549:      0.0000:    YES   
*:            124:NC(=O)NNC(N)=O                                                                                                                                                                                                      :      9.8871:     18.9910:     14.7770:      4.2140:      0.0000:    YES   
*:            172:CN(N)C(=N)NN(O)O                                                                                                                                                                                                    :     13.7479:     20.4440:     19.0453:      1.3987:      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   
*:            246:S=C1NCCO1                                                                                                                                                                                                           :      1.3341:      5.9590:      5.3214:      0.6376:      0.0000:    YES   
*:            268:NC(=O)C1=C(N)NN=N1                                                                                                                                                                                                  :      8.5570:     15.6620:     13.3066:      2.3554:      0.0000:    YES   
*:            270:CN(C)C#N                                                                                                                                                                                                            :      4.0155:      3.7960:      8.2858:     -4.4898:      0.0001:    YES   
*:            272:NCCC#N                                                                                                                                                                                                              :      3.4072:      8.3800:      7.6133:      0.7667:      0.0001:    YES   
*:            291:CC(CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                    :      4.0678:     11.8100:      8.3436:      3.4664:      0.0001:    YES   
*:            314:CCOC=O                                                                                                                                                                                                              :      0.6899:      3.4960:      4.6092:     -1.1132:      0.0000:    YES   
*:            331:OC(=O)CCS(O)(=O)=O                                                                                                                                                                                                  :      6.6563:     12.9070:     11.2053:      1.7017:      0.0000:    YES   
*:            338:NCC=C                                                                                                                                                                                                               :      1.8267:      5.0020:      5.8659:     -0.8639:      0.0000:    YES   
*:            362:CC(=O)NCS(O)(=O)=O                                                                                                                                                                                                  :      8.4407:     11.7080:     13.1779:     -1.4699:      0.0000:    YES   
*:            376:CCN(N=O)C(N)=O                                                                                                                                                                                                      :      6.8495:      9.8790:     11.4189:     -1.5399:      0.0000:    YES   
*:            385:NC(=O)NCCS                                                                                                                                                                                                          :      5.9494:     10.4240:     10.4238:      0.0002:      0.0000:    YES   
*:            395:NNC(=O)CC(=O)NN                                                                                                                                                                                                     :      9.0683:     16.3280:     13.8718:      2.4562:      0.0000:    YES   
*:            421:C[CH](CO)S(O)(=O)=O                                                                                                                                                                                                 :      5.4785:     12.0910:      9.9032:      2.1878:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                                                                                          :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            481:C[CH](O)CCO                                                                                                                                                                                                         :      2.6274:      6.6380:      6.7512:     -0.1132:      0.0000:    YES   
*:            482:CCOCCO                                                                                                                                                                                                              :      0.8741:      7.2550:      4.8128:      2.4422:      0.0000:    YES   
*:            513:CSSC(SSC)SSC                                                                                                                                                                                                        :      1.9811:      6.4830:      6.0367:      0.4463:      0.0001:    YES   
*:            529:CC(N)(CO)CO                                                                                                                                                                                                         :      4.0868:     10.6250:      8.3646:      2.2604:      0.0000:    YES   
*:            535:CN(C)CCS(O)(=O)=O                                                                                                                                                                                                   :      6.9724:     11.0810:     11.5547:     -0.4737:      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   
*:            570:OC1=NC(=C2N=NOC2=N1)O                                                                                                                                                                                               :      8.1677:     16.8790:     12.8761:      4.0029:      0.0001:    YES   
*:            581:O=NC1C(=O)NC(=O)NC1=O                                                                                                                                                                                               :      9.8542:     14.1510:     14.7406:     -0.5896:      0.0000:    YES   
*:            594:O=C1CC=NC(=S)N1                                                                                                                                                                                                     :      1.9310:      6.8420:      5.9813:      0.8607:      0.0000:    YES   
*:            603:OC1=CC(=NC=N1)O                                                                                                                                                                                                     :      5.0889:     13.5000:      9.4724:      4.0276:      0.0000:    YES   
*:            652:CN1C(=O)CSC1=S                                                                                                                                                                                                      :      3.4196:      7.2420:      7.6270:     -0.3850:      0.0000:    YES   
*:            662:NS(=O)(=O)C1=CC=CS1                                                                                                                                                                                                 :      3.4332:      6.6400:      7.6420:     -1.0020:      0.0001:    YES   
*:            664:NC(=O)C=CC(O)=O                                                                                                                                                                                                     :      5.9462:     13.5590:     10.4202:      3.1388:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                                                        :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            670:NC1=NC=CC=N1                                                                                                                                                                                                        :      3.9295:      5.4370:      8.1907:     -2.7537:      0.0000:    YES   
*:            676:NC(=O)N1C=CC=N1                                                                                                                                                                                                     :      5.0839:      9.4260:      9.4670:     -0.0410:      0.0000:    YES   
*:            715:CC1=NNC(=O)C1                                                                                                                                                                                                       :      4.2433:      7.7570:      8.5376:     -0.7806:      0.0000:    YES   
*:            724:CN=C1SSC(=O)N1C                                                                                                                                                                                                     :      5.2683:      6.9000:      9.6707:     -2.7707:      0.0001:    YES   
*:            730:OC1=C2CSC[N+]2=NO1                                                                                                                                                                                                  :     11.3677:     15.6990:     16.4138:     -0.7148:      0.0001:    YES   
*:            733:CC(C)(O[N+]([O-])=O)C#N                                                                                                                                                                                             :      5.5951:      6.8390:     10.0320:     -3.1930:      0.0001:    YES   
*:            743:NC1=CN=C(N)N=C1                                                                                                                                                                                                     :      6.6184:      8.8890:     11.1634:     -2.2744:      0.0000:    YES   
*:            763:NC1=NC(=C(N)C(=N1)N=O)N                                                                                                                                                                                             :     10.1861:     14.3210:     15.1076:     -0.7866:      0.0001:    YES   
*:            790:C=CS(=O)(=O)C=C                                                                                                                                                                                                     :      3.3039:      4.3090:      7.4991:     -3.1901:      0.0000:    YES   
*:            832:O=C1CCNC1                                                                                                                                                                                                           :      2.8605:      7.0070:      7.0089:     -0.0019:      0.0000:    YES   
*:            840:C[CH]1OCNC1=O                                                                                                                                                                                                       :      4.1397:      7.7470:      8.4231:     -0.6761:      0.0000:    YES   
*:            843:C[CH]1CNC(=O)O1                                                                                                                                                                                                     :      5.2751:      7.2930:      9.6783:     -2.3853:      0.0000:    YES   
*:            851:CCOC(=O)C(N)=O                                                                                                                                                                                                      :      4.0181:      9.6800:      8.2887:      1.3913:      0.0000:    YES   
*:            860:CC(=NNC(N)=O)C(O)=O                                                                                                                                                                                                 :      9.1961:     12.7170:     14.0131:     -1.2961:      0.0000:    YES   
*:            876:CNCCC#N                                                                                                                                                                                                             :      4.2935:      8.0380:      8.5931:     -0.5551:      0.0001:    YES   
*:            885:CC(=NO)C(C)=NO                                                                                                                                                                                                      :      4.4654:      9.2060:      8.7832:      0.4228:      0.0001:    YES   
*:            928:CC(C)C=O                                                                                                                                                                                                            :     -0.1050:      3.9210:      3.7305:      0.1905:      0.0000:    YES   
*:            936:CSCCC=O                                                                                                                                                                                                             :      0.9977:      6.0170:      4.9494:      1.0676:      0.0000:    YES   
*:            941:CCOC(=S)SC                                                                                                                                                                                                          :     -0.4576:      5.1070:      3.3406:      1.7664:      0.0000:    YES   
*:            945:CC1OCCO1                                                                                                                                                                                                            :      1.0085:      4.5290:      4.9614:     -0.4324:      0.0000:    YES   
*:            946:C[CH](O)C(C)=O                                                                                                                                                                                                      :      2.3258:      4.9870:      6.4178:     -1.4308:      0.0000:    YES   
*:            955:CCOC(=O)CS                                                                                                                                                                                                          :      1.9656:      5.0830:      6.0196:     -0.9366:      0.0000:    YES   
*:            965:CC(=O)OCCO                                                                                                                                                                                                          :      3.1128:      8.0700:      7.2878:      0.7822:      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   
*:           1048:OC1CNC(=N)NC1                                                                                                                                                                                                       :      6.8615:     14.6180:     11.4321:      3.1859:      0.0000:    YES   
*:           1056:CC(C)=NNC(N)=S                                                                                                                                                                                                      :      3.9038:      6.1280:      8.1623:     -2.0343:      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   
*:           1071:CC(CC(C)=NO)=NO                                                                                                                                                                                                     :      4.3194:      9.0830:      8.6217:      0.4613:      0.0001:    YES   
*:           1086:CCC(OC(N)=O)OC(N)=O                                                                                                                                                                                                 :      8.5358:     10.2260:     13.2832:     -3.0572:      0.0000:    YES   
*:           1088:CCOC(=O)N(CCO)[N+]([O-])=O                                                                                                                                                                                          :      5.9063:     11.9670:     10.3761:      1.5909:      0.0000:    YES   
*:           1234:CCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                             :      3.5500:      9.7570:      7.7711:      1.9859:      0.0000:    YES   
*:           1238:COC(=O)NCCOS(C)(=O)=O                                                                                                                                                                                               :      6.3545:     11.2000:     10.8716:      0.3284:      0.0000:    YES   
*:           1247:CN(C)NCCC#N                                                                                                                                                                                                         :      6.2709:     10.0760:     10.7791:     -0.7031:      0.0001:    YES   
*:           1254:C[CH](CC(O)=O)NC(N)=N                                                                                                                                                                                               :      8.1680:     15.1720:     12.8764:      2.2956:      0.0000:    YES   
*:           1291:CN(N=O)S(=O)(=O)CCCS(=O)(=O)N(C)N=O                                                                                                                                                                                 :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1292:CS(=O)(=O)N(CCCN(N=O)S(C)(=O)=O)N=O                                                                                                                                                                                 :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                                                                                           :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1331:CCC(C)(C)N                                                                                                                                                                                                          :      0.9456:      4.6290:      4.8919:     -0.2629:      0.0000:    YES   
*:           1366:CCCCN(N=O)C(=N)NN(O)O                                                                                                                                                                                               :     13.1784:     18.6040:     18.4156:      0.1884:      0.0000:    YES   
*:           1372:CC(=O)N[N+](C)(C)C                                                                                                                                                                                                  :      9.3955:     17.7900:     14.2335:      3.5565:      0.0000:    YES   
*:           1381:OC1=NC(=C(C=N1)C#N)O                                                                                                                                                                                                :      7.4110:     15.5160:     12.0396:      3.4764:      0.0001:    YES   
*:           1392:[O-][N+](=O)C1=CC=NC=C1                                                                                                                                                                                             :      3.4739:      7.5560:      7.6870:     -0.1310:      0.0000:    YES   
*:           1456:NC1=C2N=C(NC2=NC=N1)[N+]#N                                                                                                                                                                                          :     17.0166:     14.1380:     22.6589:     -8.5209:      1.0001:          No
*:           1484:OCN1C(=O)C=CC1=O                                                                                                                                                                                                    :      4.7600:     10.9960:      9.1088:      1.8872:      0.0000:    YES   
*:           1487:OS(=O)(=O)C1=CC=CC=N1                                                                                                                                                                                               :      4.2752:      9.8930:      8.5729:      1.3201:      0.0000:    YES   
*:           1490:OCC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                           :      4.1183:      9.0680:      8.3994:      0.6686:      0.0000:    YES   
*:           1498:ONC(=O)C1=CN=CC=N1                                                                                                                                                                                                  :      6.6618:     14.6200:     11.2114:      3.4086:      0.0001:    YES   
*:           1524:NC1=C2C=NNC2=NC(=N1)O                                                                                                                                                                                               :     10.2151:     17.1440:     15.1397:      2.0043:      0.0001:    YES   
*:           1532:SC1=C2NC(=N)NC2=NC=N1                                                                                                                                                                                               :      9.1053:     13.1800:     13.9127:     -0.7327:      0.0001:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                                                                                               :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1566:NNC(=O)C1=CC=CO1                                                                                                                                                                                                    :      5.8231:     11.0350:     10.2841:      0.7509:      0.0000:    YES   
*:           1572:NS(=O)(=O)C1=CC=CN=C1                                                                                                                                                                                               :      3.8812:      9.2570:      8.1373:      1.1197:      0.0001:    YES   
*:           1613:NNC1=NC2=C(NC=N2)C=N1                                                                                                                                                                                               :      9.3560:     11.9830:     14.1899:     -2.2069:      0.0001:    YES   
*:           1651:CC(=C)[CH](O)C#N                                                                                                                                                                                                    :      4.0588:      4.8180:      8.3336:     -3.5156:      0.0001:    YES   
*:           1704:CC1=CC(=NC(=N1)N)S                                                                                                                                                                                                  :      4.7235:      4.8180:      9.0685:     -4.2505:      0.0000:    YES   
*:           1742:CC(=O)NN=C(C)C(O)=O                                                                                                                                                                                                 :      6.4156:     11.2300:     10.9391:      0.2909:      0.0000:    YES   
*:           1759:CNC1=CC(=NC(=N1)N)S                                                                                                                                                                                                 :      7.6365:      7.9710:     12.2889:     -4.3179:      0.0000:    YES   
*:           1761:CSC1=NC(=CC(=N1)N)N                                                                                                                                                                                                 :      7.2116:     12.3840:     11.8191:      0.5649:      0.0000:    YES   
*:           1799:CCC=CC(O)=O                                                                                                                                                                                                         :      2.6557:      6.2210:      6.7825:     -0.5615:      0.0000:    YES   
*:           1814:CC(C)(C(O)=O)C(O)=O                                                                                                                                                                                                 :      6.2363:     11.1440:     10.7410:      0.4030:      0.0000:    YES   
*:           1815:C[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                :      5.9839:     11.1440:     10.4619:      0.6821:      0.0000:    YES   
*:           1822:CN(C)CC#C                                                                                                                                                                                                           :      2.2756:      5.0990:      6.3622:     -1.2632:      0.0001:    YES   
*:           1843:O=CN1CCOCC1                                                                                                                                                                                                         :      2.3738:      9.2960:      6.4708:      2.8252:      0.0000:    YES   
*:           1848:CC[CH]1COC(=O)N1                                                                                                                                                                                                    :      2.7010:      7.1710:      6.8325:      0.3385:      0.0000:    YES   
*:           1853:COC(=O)CCSC(N)=S                                                                                                                                                                                                    :      3.4280:      7.1160:      7.6362:     -0.5202:      0.0000:    YES   
*:           1860:C[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                :      5.9910:     11.3150:     10.4697:      0.8453:      0.0000:    YES   
*:           1884:NC(=O)CC(=N)CC(N)=O                                                                                                                                                                                                 :      6.2857:     12.8480:     10.7956:      2.0524:      0.0000:    YES   
*:           1886:NC(=N)N[CH](CC(O)=O)C(O)=O                                                                                                                                                                                          :     11.1698:     19.1240:     16.1950:      2.9290:      0.0000:    YES   
*:           1903:C1CCC=CC1                                                                                                                                                                                                           :     -0.4980:      1.1790:      3.2959:     -2.1169:      0.0000:    YES   
*:           1917:ON=C1CCCCC1=NO                                                                                                                                                                                                      :      3.9783:      9.3150:      8.2447:      1.0703:      0.0001:    YES   
*:           1928:CCOC(=O)N=NC(=O)OCC                                                                                                                                                                                                 :      6.1874:      4.7520:     10.6868:     -5.9348:      0.0000:    YES   
*:           1954:CC(=O)CCC=C                                                                                                                                                                                                         :      0.7716:      4.0630:      4.6996:     -0.6366:      0.0000:    YES   
*:           1957:O=CC1CCCC1                                                                                                                                                                                                          :     -0.3445:      4.0320:      3.4657:      0.5663:      0.0000:    YES   
*:           1958:CC(C)C=CC=O                                                                                                                                                                                                         :     -0.1178:      4.0050:      3.7163:      0.2887:      0.0000:    YES   
*:           1968:CCOC(=O)C=CC                                                                                                                                                                                                        :      1.3620:      3.7170:      5.3522:     -1.6352:      0.0000:    YES   
*:           2018:CC(C)C(C(O)=O)C(O)=O                                                                                                                                                                                                :      5.9176:     11.0210:     10.3886:      0.6324:      0.0000:    YES   
*:           2028:C1COC2OCCOC2O1                                                                                                                                                                                                      :      3.2520:      8.7470:      7.4417:      1.3053:      0.0000:    YES   
*:           2043:OC[CH]1C[C](O)(CO)C(=O)O1                                                                                                                                                                                           :      6.7359:      7.4240:     11.2932:     -3.8692:      0.0000:    YES   
*:           2063:CC(C)(C)CC#N                                                                                                                                                                                                        :      1.1442:      4.0230:      5.1115:     -1.0885:      0.0001:    YES   
*:           2119:CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                 :      8.5235:     11.9710:     13.2695:     -1.2985:      0.0000:    YES   
*:           2124:COC(=O)CC[CH](N)C(O)=O                                                                                                                                                                                              :      6.0697:     11.3260:     10.5568:      0.7692:      0.0000:    YES   
*:           2134:N[CH](CCCC(O)=O)C(O)=O                                                                                                                                                                                              :      7.3530:     13.7080:     11.9755:      1.7325:      0.0000:    YES   
*:           2160:CN1C(=O)N[CH](NC(N)=O)[CH](N)C1=O                                                                                                                                                                                   :     13.7079:     20.9910:     19.0010:      1.9900:      0.0001:    YES   
*:           2162:CC=CC(C)C                                                                                                                                                                                                           :     -0.5506:      0.3740:      3.2378:     -2.8638:      0.0000:    YES   
*:           2163:CC1CCCC1                                                                                                                                                                                                            :     -0.7773:      0.5930:      2.9872:     -2.3942:      0.0000:    YES   
*:           2169:CCCNCCC#N                                                                                                                                                                                                           :      4.0014:      7.7930:      8.2702:     -0.4772:      0.0001:    YES   
*:           2172:CCC(=O)NN=C(C)C                                                                                                                                                                                                     :      3.2677:      7.1550:      7.4591:     -0.3041:      0.0000:    YES   
*:           2211:CN1CCN(CC1)C(S)=S                                                                                                                                                                                                   :      3.1819:      6.9470:      7.3642:     -0.4172:      0.0001:    YES   
*:           2220:CN(C)C(=S)SSSSC(=S)N(C)C                                                                                                                                                                                            :      2.6049:      4.1950:      6.7264:     -2.5314:      0.0001:    YES   
*:           2229:CC(C)CC(C)=O                                                                                                                                                                                                        :     -0.3684:      3.9360:      3.4393:      0.4967:      0.0000:    YES   
*:           2275:CCC(C)(C)C(O)=O                                                                                                                                                                                                     :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2278:CCOC(C)=CCO                                                                                                                                                                                                         :      0.8899:      6.1660:      4.8303:      1.3357:      0.0000:    YES   
*:           2301:CO[CH](C)CCOC=O                                                                                                                                                                                                     :      1.6204:      5.1820:      5.6380:     -0.4560:      0.0000:    YES   
*:           2307:CCC(=O)C(OC)OC                                                                                                                                                                                                      :      3.5646:      6.4950:      7.7873:     -1.2923:      0.0000:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                                                                                       :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           2339:CS(=O)(=O)OCCOC(=O)COS(C)(=O)=O                                                                                                                                                                                     :      8.4511:     11.3060:     13.1895:     -1.8835:      0.0001:    YES   
*:           2393:CCOC(=O)C(C)(C)N                                                                                                                                                                                                    :      2.6536:      6.0750:      6.7802:     -0.7052:      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   
*:           2499:C1CNC2NCCNC2N1                                                                                                                                                                                                      :      9.1275:     11.3050:     13.9372:     -2.6322:      0.0000:    YES   
*:           2502:NNC(=O)CCCCC(=O)NN                                                                                                                                                                                                  :      8.6302:     15.9590:     13.3875:      2.5715:      0.0000:    YES   
*:           2503:N[CH](CCCNC(N)=N)C(O)=O                                                                                                                                                                                             :      9.7671:     17.7380:     14.6443:      3.0937:      0.0000:    YES   
*:           2508:CN(N=O)S(=O)(=O)CCCCS(=O)(=O)N(C)N=O                                                                                                                                                                                :     13.0695:     10.9790:     18.2952:     -7.3162:      0.0001:    YES   
*:           2511:CNC(=N)SCCSC(=N)NC                                                                                                                                                                                                  :      8.5043:     15.2920:     13.2483:      2.0437:      0.0001:    YES   
*:           2551:OC[CH](O)COC[CH](O)CO                                                                                                                                                                                               :      6.0324:     11.3200:     10.5156:      0.8044:      0.0000:    YES   
*:           2571:CCCNCCC                                                                                                                                                                                                             :      2.1416:      4.2870:      6.2141:     -1.9271:      0.0000:    YES   
*:           2578:CCCCNCCO                                                                                                                                                                                                            :      2.9046:      8.7240:      7.0577:      1.6663:      0.0000:    YES   
*:           2583:CC(C)[CH](O)[CH](C)N                                                                                                                                                                                                :      3.1778:      8.9430:      7.3596:      1.5834:      0.0000:    YES   
*:           2616:CCN(CC)CCN                                                                                                                                                                                                          :      3.5982:      8.0560:      7.8245:      0.2315:      0.0000:    YES   
*:           2652:[O-][N+](=O)C1=CC2=C(NN=N2)C=C1                                                                                                                                                                                     :      5.9875:      9.2370:     10.4659:     -1.2289:      0.0001:    YES   
*:           2663:OC(=O)C1=COC(=O)C=C1                                                                                                                                                                                                :      3.9275:      8.8420:      8.1885:      0.6535:      0.0000:    YES   
*:           2673:OC(=O)C1=CC=NC=C1                                                                                                                                                                                                   :      3.5337:      9.8480:      7.7531:      2.0949:      0.0000:    YES   
*:           2683:OC1=CC(=C(C=C1)N=O)O                                                                                                                                                                                                :      5.3580:     12.2150:      9.7700:      2.4450:      0.0000:    YES   
*:           2707:OC1=C2N=CNC2=CC=N1                                                                                                                                                                                                  :      5.7400:     13.3020:     10.1923:      3.1097:      0.0000:    YES   
*:           2865:CC1=C(O)C(=O)C=C1                                                                                                                                                                                                   :      3.7923:      4.8730:      8.0390:     -3.1660:      0.0000:    YES   
*:           2899:CC1=CC=CN=C1                                                                                                                                                                                                        :      1.5069:      5.1090:      5.5124:     -0.4034:      0.0000:    YES   
*:           2919:NC1=C(O)C=CC=C1O                                                                                                                                                                                                    :      6.0131:     13.6860:     10.4942:      3.1918:      0.0000:    YES   
*:           2926:NC1=CC(=CC(=C1)O)O                                                                                                                                                                                                  :      7.0526:     13.6860:     11.6434:      2.0426:      0.0000:    YES   
*:           2953:NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                :     12.3756:     18.3820:     17.5282:      0.8538:      0.0001:    YES   
*:           2962:ONC(=N)C1=CC=CN=C1                                                                                                                                                                                                  :      6.1255:     13.3180:     10.6184:      2.6996:      0.0001:    YES   
*:           3007:CC1=NNC2=C1N=CN=C2N                                                                                                                                                                                                 :      7.2698:     13.1190:     11.8835:      1.2355:      0.0001:    YES   
*:           3060:C[C]1(CCC(=O)N1)C#N                                                                                                                                                                                                 :      4.2610:     11.1010:      8.5572:      2.5438:      0.0001:    YES   
*:           3073:COC1=NC(=O)N(C)C=C1                                                                                                                                                                                                 :      5.2051:      7.9210:      9.6009:     -1.6799:      0.0000:    YES   
*:           3092:CC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                              :      7.7077:     11.5930:     12.3677:     -0.7747:      0.0000:    YES   
*:           3094:CCC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                :      7.9483:     12.6880:     12.6337:      0.0543:      0.0000:    YES   
*:           3146:CCNC1=C2N=NNC2=NC=N1                                                                                                                                                                                                :      9.0780:     13.0870:     13.8825:     -0.7955:      0.0001:    YES   
*:           3156:OCCC1=CC=CS1                                                                                                                                                                                                        :      1.6759:      6.8040:      5.6993:      1.1047:      0.0000:    YES   
*:           3206:C=CCOCCC#N                                                                                                                                                                                                          :      1.9580:      6.2060:      6.0112:      0.1948:      0.0001:    YES   
*:           3210:CC=CC=CC=NO                                                                                                                                                                                                         :      1.8297:      4.9390:      5.8693:     -0.9303:      0.0001:    YES   
*:           3250:NC1=CC(=CC(=C1)N)N                                                                                                                                                                                                  :      6.4712:     12.6230:     11.0007:      1.6223:      0.0000:    YES   
*:           3264:NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                           :      6.4168:     12.2060:     10.9405:      1.2655:      0.0001:    YES   
*:           3309:C[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                             :      9.8816:     16.2090:     14.7709:      1.4381:      0.0000:    YES   
*:           3333:CSC1=C(C)C=NC(=N1)S(C)(=O)=O                                                                                                                                                                                        :      5.0382:      7.4830:      9.4164:     -1.9334:      0.0001:    YES   
*:           3339:CCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                             :      7.5617:     11.4710:     12.2062:     -0.7352:      0.0000:    YES   
*:           3353:CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                             :      7.6704:     12.9470:     12.3264:      0.6206:      0.0000:    YES   
*:           3401:CC(=O)OC(C)(C)C#C                                                                                                                                                                                                   :      2.3794:      4.1710:      6.4771:     -2.3061:      0.0001:    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   
*:           3466:[O-][N+](=O)CC1=CCCCC1                                                                                                                                                                                              :      1.4423:      3.9750:      5.4411:     -1.4661:      0.0000:    YES   
*:           3496:N[CH](COC(=O)CCC(O)=O)C(O)=O                                                                                                                                                                                        :      9.0610:     16.4550:     13.8638:      2.5912:      0.0000:    YES   
*:           3502:CC1=CC(C)(C)SC(=S)N1                                                                                                                                                                                                :      0.7249:      3.8730:      4.6479:     -0.7749:      0.0001:    YES   
*:           3503:CC(C)C1=C(C)NC(=S)S1                                                                                                                                                                                                :      1.3052:      3.3490:      5.2895:     -1.9405:      0.0001:    YES   
*:           3537:CN(C)COC(=S)SCCC#N                                                                                                                                                                                                  :      3.4530:     10.4930:      7.6640:      2.8290:      0.0001:    YES   
*:           3545:NC(=O)NC1(CCCC1)C(O)=O                                                                                                                                                                                              :      8.3274:     12.7880:     13.0528:     -0.2648:      0.0000:    YES   
*:           3546:COC(=O)CCNC(=O)N1CC1                                                                                                                                                                                                :      6.7238:     11.2690:     11.2799:     -0.0109:      0.0000:    YES   
*:           3549:COC(OC)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                           :      8.5291:     11.7210:     13.2757:     -1.5547:      0.0000:    YES   
*:           3565:CCSC1=CC(=NC(=N1)N)NC                                                                                                                                                                                               :      7.9518:      8.3700:     12.6375:     -4.2675:      0.0001:    YES   
*:           3581:CC(=O)C1CCCC1                                                                                                                                                                                                       :      0.3404:      4.1680:      4.2228:     -0.0548:      0.0000:    YES   
*:           3594:CC(C)COC(=O)C=C                                                                                                                                                                                                     :      1.1575:      3.6660:      5.1261:     -1.4601:      0.0000:    YES   
*:           3618:CCCOC(=O)CC(C)=O                                                                                                                                                                                                    :      1.3981:      6.6820:      5.3922:      1.2898:      0.0000:    YES   
*:           3620:CCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                 :      5.8300:     10.8960:     10.2918:      0.6042:      0.0000:    YES   
*:           3631:C[CH](CCC(O)=O)CC(O)=O                                                                                                                                                                                              :      5.6918:     10.8960:     10.1390:      0.7570:      0.0000:    YES   
*:           3644:OC1[CH](O)[CH](O)C2(CO2)[CH](O)[CH]1O                                                                                                                                                                               :     10.1326:     13.8450:     15.0485:     -1.2035:      0.0001:    YES   
*:           3671:OC(=O)CN1CCCCC1                                                                                                                                                                                                     :      3.0854:      8.2530:      7.2575:      0.9955:      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   
*:           3678:CC1(C)NC(=O)C(C)(C)O1                                                                                                                                                                                               :      4.7123:      7.3780:      9.0561:     -1.6781:      0.0000:    YES   
*:           3694:CCOC(=O)N1CCOCC1                                                                                                                                                                                                    :      3.1374:      8.7590:      7.3150:      1.4440:      0.0000:    YES   
*:           3700:CC(C[CH]1CCS(=O)(=O)C1)=NO                                                                                                                                                                                          :      4.7447:      9.1660:      9.0920:      0.0740:      0.0001:    YES   
*:           3708:N[CH](CCCC(O)=O)CC(O)=O                                                                                                                                                                                             :      7.2069:     14.8860:     11.8140:      3.0720:      0.0000:    YES   
*:           3716:CCCC[CH](C)N=C=S                                                                                                                                                                                                    :     -1.0749:      1.8930:      2.6582:     -0.7652:      0.0000:    YES   
*:           3717:CCCCCCSC#N                                                                                                                                                                                                          :      1.9866:      3.7420:      6.0427:     -2.3007:      0.0001:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                           :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3761:COCN1CCN(COC)C1=O                                                                                                                                                                                                   :      5.8315:      9.6900:     10.2934:     -0.6034:      0.0000:    YES   
*:           3770:CCCCN1CCNC1=S                                                                                                                                                                                                       :      3.5866:      5.7640:      7.8116:     -2.0476:      0.0000:    YES   
*:           3775:CCN1CSC(=S)N(CC)C1                                                                                                                                                                                                  :      3.1330:      2.3000:      7.3101:     -5.0101:      0.0001:    YES   
*:           3782:CC1(O)CCCCC1                                                                                                                                                                                                        :      1.6638:      5.1870:      5.6859:     -0.4989:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                                                                      :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3795:CCS[CH]1CCC[CH]1O                                                                                                                                                                                                   :      0.9911:      7.2820:      4.9422:      2.3398:      0.0000:    YES   
*:           3820:C[CH]1CC(C)(C)OCO1                                                                                                                                                                                                  :      1.3065:      4.1590:      5.2908:     -1.1318:      0.0000:    YES   
*:           3831:CCCCCOCC(O)=O                                                                                                                                                                                                       :      2.6747:      6.8510:      6.8035:      0.0475:      0.0000:    YES   
*:           3832:CCCCCOC(=O)CO                                                                                                                                                                                                       :      1.6997:      4.0710:      5.7256:     -1.6546:      0.0000:    YES   
*:           3834:CCOCC(=O)COCC                                                                                                                                                                                                       :      1.5270:      6.2220:      5.5346:      0.6874:      0.0000:    YES   
*:           3860:COCCO[CH](C)C(=O)[CH](O)S(O)(=O)=O                                                                                                                                                                                  :      9.2649:     14.6460:     14.0891:      0.5569:      0.0001:    YES   
*:           3865:CCN1CCCCC1                                                                                                                                                                                                          :      1.0586:      4.3010:      5.0168:     -0.7158:      0.0000:    YES   
*:           3877:CCCCCCC(N)=O                                                                                                                                                                                                        :      1.7259:      7.3360:      5.7546:      1.5814:      0.0000:    YES   
*:           3913:CCCCNC[CH](O)C=O                                                                                                                                                                                                    :      4.7720:      8.1300:      9.1221:     -0.9921:      0.0000:    YES   
*:           3919:CC(C)NC(=O)OC(C)C                                                                                                                                                                                                   :      4.3422:      6.5690:      8.6469:     -2.0779:      0.0000:    YES   
*:           3930:CCOC(=O)[CH](N)CCSC                                                                                                                                                                                                 :      4.1388:      8.0470:      8.4221:     -0.3751:      0.0000:    YES   
*:           3953:CCC(C)(C)NC(=O)NC(N)=O                                                                                                                                                                                              :      8.1403:     11.8600:     12.8459:     -0.9859:      0.0000:    YES   
*:           3954:CCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                 :      7.1667:     14.1750:     11.7695:      2.4055:      0.0000:    YES   
*:           3966:CCCCC(C)C                                                                                                                                                                                                           :     -0.9759:     -0.3560:      2.7676:     -3.1236:      0.0000:    YES   
*:           3975:CN(C)COC(=S)SCN(C)C                                                                                                                                                                                                 :      4.0822:      7.8700:      8.3595:     -0.4895:      0.0000:    YES   
*:           4028:CS(=O)(=O)OCCCCCOS(C)(=O)=O                                                                                                                                                                                         :      6.4510:      9.1640:     10.9783:     -1.8143:      0.0001:    YES   
*:           4035:CC[CH](C)C[CH](C)N                                                                                                                                                                                                  :      0.2044:      4.3820:      4.0725:      0.3095:      0.0000:    YES   
*:           4066:NCNC1=NC(=NC(=N1)NCN)N(CN)CN                                                                                                                                                                                        :     19.7993:     16.3380:     25.7352:     -9.3972:      0.0001:    YES   
*:           4072:NCCCCCCCN                                                                                                                                                                                                           :      2.8439:      8.3700:      6.9905:      1.3795:      0.0000:    YES   
*:           4100:OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O                                                                                                                                                                                     :     10.9357:     14.3390:     15.9363:     -1.5973:      0.0000:    YES   
*:           4128:OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.7345:      9.3690:      7.9751:      1.3939:      0.0000:    YES   
*:           4153:[O-][N+](=O)C1=C(NC#N)C=CC=C1                                                                                                                                                                                       :      7.0164:      5.8010:     11.6034:     -5.8024:      0.0001:    YES   
*:           4154:[O-][N+](=O)C1=CC2=C(C=C1)C=NN2                                                                                                                                                                                     :      5.1337:      8.8480:      9.5220:     -0.6740:      0.0001:    YES   
*:           4171:CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                 :      9.2517:      8.5670:     14.0746:     -5.5076:      0.0001:    YES   
*:           4267:OC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                             :      7.1704:     11.8300:     11.7737:      0.0563:      0.0000:    YES   
*:           4273:O[CH]1OCC=C2OC(=O)C=C12                                                                                                                                                                                             :      4.1194:      9.9710:      8.4007:      1.5703:      0.0001:    YES   
*:           4289:C=CC1=CC=CC=N1                                                                                                                                                                                                      :      0.7090:      5.4410:      4.6304:      0.8106:      0.0000:    YES   
*:           4324:NC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                             :      8.0832:     11.2990:     12.7828:     -1.4838:      0.0000:    YES   
*:           4352:CCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                      :      4.3269:      7.2900:      8.6301:     -1.3401:      0.0000:    YES   
*:           4356:NS(=O)(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                                                                       :      5.8618:     11.0710:     10.3269:      0.7441:      0.0001:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                           :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4408:NC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                           :      9.1316:     14.6140:     13.9418:      0.6722:      0.0001:    YES   
*:           4448:CC1=CC=CC(=C1N)[N+]([O-])=O                                                                                                                                                                                         :      3.2188:      6.7420:      7.4050:     -0.6630:      0.0000:    YES   
*:           4449:NNC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                               :      7.5453:     15.0170:     12.1881:      2.8289:      0.0000:    YES   
*:           4453:CC1=CC(=C(N)C=C1)[N+]([O-])=O                                                                                                                                                                                       :      3.8311:      6.7420:      8.0819:     -1.3399:      0.0000:    YES   
*:           4461:CC1=C(C=CC=C1N)[N+]([O-])=O                                                                                                                                                                                         :      3.1317:      8.0810:      7.3087:      0.7723:      0.0000:    YES   
*:           4487:COC(=O)C1=C(N=CN1)C(=O)OC                                                                                                                                                                                           :      7.8330:      9.8070:     12.5061:     -2.6991:      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   
*:           4495:NC(=S)CC1=CC=NC=C1                                                                                                                                                                                                  :      2.1483:      9.1670:      6.2216:      2.9454:      0.0000:    YES   
*:           4541:NCC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                  :      9.0414:     13.7100:     13.8421:     -0.1321:      0.0001:    YES   
*:           4560:CSC1=NC(=C2N=C(C)NC2=N1)S                                                                                                                                                                                           :      7.2422:      9.0280:     11.8530:     -2.8250:      0.0001:    YES   
*:           4591:CC(=O)CC1=CC=CO1                                                                                                                                                                                                    :      1.9112:      5.3990:      5.9594:     -0.5604:      0.0000:    YES   
*:           4606:COS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                              :      3.5605:      6.0940:      7.7828:     -1.6888:      0.0000:    YES   
*:           4672:NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                              :      2.4082:      6.7670:      6.5088:      0.2582:      0.0001:    YES   
*:           4729:NC1=NC(=C2CCCC2=N1)S                                                                                                                                                                                                :      5.0569:      5.0070:      9.4370:     -4.4300:      0.0001:    YES   
*:           4738:CNC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                              :      8.5008:     11.4830:     13.2444:     -1.7614:      0.0001:    YES   
*:           4746:CN(C)C1=NC2=CN=CN=C2N1                                                                                                                                                                                              :      8.5008:     11.5000:     13.2444:     -1.7444:      0.0001:    YES   
*:           4753:CCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                             :      8.9051:     12.1340:     13.6914:     -1.5574:      0.0001:    YES   
*:           4772:CCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                             :      9.1101:      9.4260:     13.9180:     -4.4920:      0.0001:    YES   
*:           4813:COC(=O)C1=CC=C(NN)C=C1                                                                                                                                                                                              :      5.7505:     10.2910:     10.2039:      0.0871:      0.0000:    YES   
*:           4861:COC(=O)CC1=C(NC(=S)N1)C(=O)OC                                                                                                                                                                                       :      7.6810:      9.9870:     12.3381:     -2.3511:      0.0001:    YES   
*:           4919:CSCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                              :      7.9541:     11.4960:     12.6401:     -1.1441:      0.0001:    YES   
*:           4930:CC1=C(CO)C=CC=C1                                                                                                                                                                                                    :      1.5407:      6.6200:      5.5498:      1.0702:      0.0000:    YES   
*:           4931:CC1=C(C)C=C(O)C=C1                                                                                                                                                                                                  :      2.4573:      6.1660:      6.5631:     -0.3971:      0.0000:    YES   
*:           4959:COC1=C(OC)C=CC=C1                                                                                                                                                                                                   :      2.1311:      4.7240:      6.2025:     -1.4785:      0.0000:    YES   
*:           4967:O=C1OC(=O)[CH]2CCCC[CH]12                                                                                                                                                                                           :      1.8194:      4.6680:      5.8580:     -1.1900:      0.0001:    YES   
*:           4982:OC[CH]1CO[CH](O1)C2=CC=CO2                                                                                                                                                                                          :      4.9506:     10.0590:      9.3195:      0.7395:      0.0000:    YES   
*:           4986:CS(=O)(=O)OCC1=CC(=O)C(=CO1)OS(C)(=O)=O                                                                                                                                                                             :     10.6476:     12.0510:     15.6177:     -3.5667:      0.0001:    YES   
*:           5005:CNC1=CC(=CC=C1)C                                                                                                                                                                                                    :      3.4858:      5.3360:      7.7002:     -2.3642:      0.0000:    YES   
*:           5009:CC1=CC(=CC(=C1)N)C                                                                                                                                                                                                  :      2.7834:      5.6350:      6.9236:     -1.2886:      0.0000:    YES   
*:           5014:N#C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                             :      1.2731:      4.4880:      5.2540:     -0.7660:      0.0001:    YES   
*:           5025:CCOC1=CC(=CC=C1)N                                                                                                                                                                                                   :      2.6783:      6.8240:      6.8074:      0.0166:      0.0000:    YES   
*:           5026:CCOC1=C(N)C=CC=C1                                                                                                                                                                                                   :      2.7476:      6.8240:      6.8841:     -0.0601:      0.0000:    YES   
*:           5044:COC1=CC(=C(OC)C=C1)N                                                                                                                                                                                                :      4.1852:      8.1770:      8.4733:     -0.2963:      0.0000:    YES   
*:           5045:NOCCOC1=CC=CC=C1                                                                                                                                                                                                    :      2.9145:      7.8960:      7.0686:      0.8274:      0.0001:    YES   
*:           5047:CCOC(=O)C(C#N)=C(C)C                                                                                                                                                                                                :      3.5667:      6.1730:      7.7896:     -1.6166:      0.0001:    YES   
*:           5110:CN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                                              :      8.5159:     10.7640:     13.2611:     -2.4971:      0.0000:    YES   
*:           5137:CN(C)C1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                           :      7.9308:     10.1710:     12.6142:     -2.4432:      0.0001:    YES   
*:           5142:CCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                             :      8.3548:     11.3610:     13.0830:     -1.7220:      0.0001:    YES   
*:           5148:CCCOC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                            :      8.5103:      9.6250:     13.2549:     -3.6299:      0.0001:    YES   
*:           5155:ON(O)NC(=N)NN=CC1=CC=CC=C1                                                                                                                                                                                          :     12.1501:     19.0730:     17.2788:      1.7942:      0.0001:    YES   
*:           5163:NC(=N)NC(=N)NC1=CC=C(C=C1)S(O)(=O)=O                                                                                                                                                                                :     14.1510:     22.3890:     19.4909:      2.8981:      0.0001:    YES   
*:           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   
*:           5203:C[N+]1=CC=CC(=C1)CC(=O)NO                                                                                                                                                                                           :     11.4857:     19.2970:     16.5443:      2.7527:      0.0001:    YES   
*:           5232:ON1C(=O)N[CH]2CCCC[CH]2C1=O                                                                                                                                                                                         :      6.2442:     11.7120:     10.7497:      0.9623:      0.0001:    YES   
*:           5238:C[CH](CC(O)=O)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                    :      9.8933:     13.4400:     14.7838:     -1.3438:      0.0001:    YES   
*:           5247:N[CH]1CCC2=NC(=NC(=C2C1)O)N                                                                                                                                                                                         :      8.5201:     13.4310:     13.2658:      0.1652:      0.0001:    YES   
*:           5255:CNC1=NC(=C2C=NN(C)C2=N1)NC                                                                                                                                                                                          :     11.1947:     11.0510:     16.2226:     -5.1716:      0.0001:    YES   
*:           5267:CCCCN1N=NC2=C1N=C(N)N=C2O                                                                                                                                                                                           :      9.0089:     12.2870:     13.8062:     -1.5192:      0.0001:    YES   
*:           5300:OC(=O)C[CH]1CCCC=C1                                                                                                                                                                                                 :      1.0985:      5.9360:      5.0609:      0.8751:      0.0000:    YES   
*:           5309:CCOC(=O)[CH]1CCC(=O)C1                                                                                                                                                                                              :      2.0155:      6.9140:      6.0747:      0.8393:      0.0000:    YES   
*:           5310:CCC(=O)C(C)=C1OCCO1                                                                                                                                                                                                 :      1.9960:      5.9830:      6.0531:     -0.0701:      0.0000:    YES   
*:           5316:OC(=O)[CH]1OC12CCCCC2                                                                                                                                                                                               :      2.5369:      7.9390:      6.6511:      1.2879:      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   
*:           5393:COC(=O)[CH]1CN(CCO)C(=O)C1                                                                                                                                                                                          :      6.0698:     14.4380:     10.5569:      3.8811:      0.0000:    YES   
*:           5465:C[CH]1CN([CH](C)CN1C(S)=S)C(S)=S                                                                                                                                                                                    :      1.5342:      5.6760:      5.5426:      0.1334:      0.0001:    YES   
*:           5503:CC=C[CH]1OCC[CH](C)O1                                                                                                                                                                                               :      1.3437:      4.0920:      5.3320:     -1.2400:      0.0000:    YES   
*:           5511:C[CH]1CC[C]2(CCCO2)O1                                                                                                                                                                                               :      1.7750:      5.2920:      5.8088:     -0.5168:      0.0000:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                                                                                                    :      1.0114:      3.5420:      4.9647:     -1.4227:      0.0000:    YES   
*:           5533:CC[CH](C)OC(=O)C(C)=C                                                                                                                                                                                               :      1.8769:      3.4700:      5.9215:     -2.4515:      0.0000:    YES   
*:           5539:CCC(=O)CC(=O)C(C)C                                                                                                                                                                                                  :      1.4056:      7.1080:      5.4004:      1.7076:      0.0000:    YES   
*:           5567:CCCOC(=O)C(=O)OCCC                                                                                                                                                                                                  :      3.6197:      5.1150:      7.8482:     -2.7332:      0.0000:    YES   
*:           5574:CCOC(=O)CCC(=O)OCC                                                                                                                                                                                                  :      3.6197:      6.0100:      7.8482:     -1.8382:      0.0000:    YES   
*:           5576:CCOC(=O)CCCCC(O)=O                                                                                                                                                                                                  :      3.7924:      8.3930:      8.0392:      0.3538:      0.0000:    YES   
*:           5626:CCC1(CC)SCCNC1=O                                                                                                                                                                                                    :      3.5182:      9.4450:      7.7360:      1.7090:      0.0000:    YES   
*:           5627:CC[CH]1CS[CH](CC)C(=O)N1                                                                                                                                                                                            :      2.0004:      9.4450:      6.0580:      3.3870:      0.0000:    YES   
*:           5642:CN(C)CCOC(=O)C(C)=C                                                                                                                                                                                                 :      3.5875:      7.0200:      7.8126:     -0.7926:      0.0000:    YES   
*:           5655:C=COCCNCCOC=C                                                                                                                                                                                                       :      3.5887:      6.7500:      7.8139:     -1.0639:      0.0000:    YES   
*:           5679:CCOC(=O)CNC(=O)OC[CH](C)O                                                                                                                                                                                           :      8.0741:     12.4520:     12.7727:     -0.3207:      0.0000:    YES   
*:           5726:CCC[CH](CC)C(=O)NC(N)=O                                                                                                                                                                                             :      5.1944:      9.3520:      9.5891:     -0.2371:      0.0000:    YES   
*:           5734:CN(C)CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                            :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5737:NC(=O)OCCCCCCOC(N)=O                                                                                                                                                                                                :      6.8800:      9.8570:     11.4525:     -1.5955:      0.0000:    YES   
*:           5773:CC[CH]1CCC[CH](O)C1                                                                                                                                                                                                 :      1.1361:      5.0640:      5.1025:     -0.0385:      0.0000:    YES   
*:           5800:CCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                :      1.0645:      4.0360:      5.0233:     -0.9873:      0.0000:    YES   
*:           5803:CCCCCOC(=O)CC                                                                                                                                                                                                       :      0.7906:      3.1410:      4.7206:     -1.5796:      0.0000:    YES   
*:           5808:CCC(CC)OC(=O)CC                                                                                                                                                                                                     :      1.7072:      3.1410:      5.7338:     -2.5928:      0.0000:    YES   
*:           5809:OCCOC1CCCCC1                                                                                                                                                                                                        :      0.2840:      7.1190:      4.1605:      2.9585:      0.0000:    YES   
*:           5810:CC(C)C1OCCCCO1                                                                                                                                                                                                      :      0.3659:      4.0360:      4.2510:     -0.2150:      0.0000:    YES   
*:           5813:CC[CH](C(O)=O)C(C)(C)C                                                                                                                                                                                              :      2.5998:      5.5230:      6.7207:     -1.1977:      0.0000:    YES   
*:           5814:CCCCCCCC(O)=O                                                                                                                                                                                                       :      1.9383:      5.5230:      5.9894:     -0.4664:      0.0000:    YES   
*:           5840:CC(C)(C)C[C](C)(O)C(O)=O                                                                                                                                                                                            :      4.3315:      6.3300:      8.6352:     -2.3052:      0.0000:    YES   
*:           5849:CC(C)CC(=O)OC[CH](O)CO                                                                                                                                                                                              :      4.8139:      9.0150:      9.1684:     -0.1534:      0.0000:    YES   
*:           5862:CCCCN=CCCC                                                                                                                                                                                                          :      0.3967:      1.5750:      4.2851:     -2.7101:      0.0000:    YES   
*:           5882:CCCC(=O)NC(C)(C)C                                                                                                                                                                                                   :      2.8035:      6.9960:      6.9459:      0.0501:      0.0000:    YES   
*:           5913:CC[CH](C)CC[CH](N)C(O)=O                                                                                                                                                                                            :      3.7269:      8.2110:      7.9667:      0.2443:      0.0000:    YES   
*:           5926:OC[CH](O)CN1CCCCC1                                                                                                                                                                                                  :      4.0193:     10.0520:      8.2899:      1.7621:      0.0000:    YES   
*:           5937:OCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                             :     14.7050:     14.9870:     20.1034:     -5.1164:      0.0001:    YES   
*:           5946:CCCCCC(C)=NNC(N)=S                                                                                                                                                                                                  :      3.3196:      5.6360:      7.5165:     -1.8805:      0.0000:    YES   
*:           5969:CN1CCN(CC1)C[CH](O)CO                                                                                                                                                                                               :      7.0186:     13.6020:     11.6057:      1.9963:      0.0000:    YES   
*:           6014:CCCCOS(=O)OCCCC                                                                                                                                                                                                     :      2.4460:      3.9470:      6.5507:     -2.6037:      0.0000:    YES   
*:           6016:CCOS(=O)(=O)C[CH](C)C(C)C                                                                                                                                                                                           :      2.0621:      4.6560:      6.1262:     -1.4702:      0.0000:    YES   
*:           6017:CCCCCCCCS(O)(=O)=O                                                                                                                                                                                                  :      3.8993:      7.0390:      8.1573:     -1.1183:      0.0000:    YES   
*:           6040:CCN(CC)CC[CH](C)O                                                                                                                                                                                                   :      2.9669:      8.2590:      7.1265:      1.1325:      0.0000:    YES   
*:           6064:O[CH](CNCCS)[CH](O)CNCCS                                                                                                                                                                                            :      9.9356:     16.5830:     14.8307:      1.7523:      0.0001:    YES   
*:           6087:N=C(C(C#N)C#N)C(=N)C(C#N)C#N                                                                                                                                                                                        :      9.7519:     17.3380:     14.6276:      2.7104:      0.0002:    YES   
*:           6116:N#CC1=CC2=C(NC=N2)C=C1                                                                                                                                                                                              :      5.7271:      8.4510:     10.1780:     -1.7270:      0.0001:    YES   
*:           6129:OC1=NC2=C(C=CC=C2)N=C1                                                                                                                                                                                              :      4.1049:     10.5290:      8.3846:      2.1444:      0.0000:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                             :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6166:[O-][N+](=O)CC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                         :      4.5593:     10.6560:      8.8870:      1.7690:      0.0001:    YES   
*:           6191:O=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                 :      1.7304:      7.2720:      5.7595:      1.5125:      0.0000:    YES   
*:           6213:OC(=O)C1=C(O)C(=C(C=C1)C(O)=O)O                                                                                                                                                                                     :     10.5652:     13.4270:     15.5267:     -2.0997:      0.0000:    YES   
*:           6244:CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                     :      2.8254:      7.4120:      6.9701:      0.4419:      0.0000:    YES   
*:           6274:COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O                                                                                                                                                                                   :      4.9452:     12.4870:      9.3136:      3.1734:      0.0000:    YES   
*:           6277:COC1=C(C=C(C=O)C=C1O)[N+]([O-])=O                                                                                                                                                                                   :      4.8581:     12.4870:      9.2173:      3.2697:      0.0000:    YES   
*:           6321:NC(=O)NNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                :     12.0762:     19.8180:     17.1971:      2.6209:      0.0001:    YES   
*:           6324:NC1=NC2=NC3=NC(=NC(=C3N=C2C(=N1)N)N)N                                                                                                                                                                               :     16.8266:     24.3450:     22.4488:      1.8962:      0.0001:    YES   
*:           6325:CC1=CC2=C(NC=N2)C=C1                                                                                                                                                                                                :      3.8673:      6.3930:      8.1219:     -1.7289:      0.0000:    YES   
*:           6327:N#CCNC1=CC=CC=C1                                                                                                                                                                                                    :      4.8066:      8.7620:      9.1604:     -0.3984:      0.0001:    YES   
*:           6336:COC1=C(C=CC(=C1)N)C#N                                                                                                                                                                                               :      5.1464:      8.9630:      9.5360:     -0.5730:      0.0001:    YES   
*:           6360:NC(=O)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                    :      4.6190:     11.4490:      8.9529:      2.4961:      0.0000:    YES   
*:           6392:N=C1NNC(=N1)C2=CC=CC=C2                                                                                                                                                                                             :      5.3944:     11.4340:      9.8102:      1.6238:      0.0001:    YES   
*:           6395:NNC(=O)C1=NC2=CC=CC=C2N1                                                                                                                                                                                            :      8.3875:     15.2010:     13.1192:      2.0818:      0.0001:    YES   
*:           6447:CC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                :      3.5746:      8.9910:      7.7984:      1.1926:      0.0000:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                                                                                               :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6541:CC1=CC=C(C=C1)C(N)=O                                                                                                                                                                                                :      3.1291:      8.6130:      7.3058:      1.3072:      0.0000:    YES   
*:           6549:CC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                :      3.4210:      8.4600:      7.6286:      0.8314:      0.0000:    YES   
*:           6576:CCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                         :      1.4746:      4.5070:      5.4767:     -0.9697:      0.0000:    YES   
*:           6580:OCNC(=O)C1=CC=CC=C1                                                                                                                                                                                                 :      4.9736:     11.4500:      9.3450:      2.1050:      0.0000:    YES   
*:           6597:CCOC(=O)C1=CC=CC=N1                                                                                                                                                                                                 :      2.1378:      7.2200:      6.2099:      1.0101:      0.0000:    YES   
*:           6607:CC1=C(C=CC(=C1)N)C(O)=O                                                                                                                                                                                             :      5.6981:     10.3740:     10.1459:      0.2281:      0.0000:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                                                              :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6661:COC1=CC=C(C=C1)C=NS(O)(=O)=O                                                                                                                                                                                        :      4.6219:      7.8860:      8.9562:     -1.0702:      0.0001:    YES   
*:           6688:NC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                                            :      6.1371:     11.4500:     10.6312:      0.8188:      0.0001:    YES   
*:           6702:NC(=S)NN=CC1=C(O)C=C(O)C=C1                                                                                                                                                                                         :      8.6189:     15.4330:     13.3750:      2.0580:      0.0001:    YES   
*:           6723:NNC(=S)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                :      6.8350:     12.2500:     11.4029:      0.8471:      0.0001:    YES   
*:           6741:CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                                 :      3.3579:      6.2700:      7.5588:     -1.2888:      0.0000:    YES   
*:           6785:OCCN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.5518:     10.1250:      7.7731:      2.3519:      0.0000:    YES   
*:           6799:[O-][N+](=O)C1=CC(=CC=C1)[CH]2NCCO2                                                                                                                                                                                 :      5.2705:      9.2630:      9.6732:     -0.4102:      0.0001:    YES   
*:           6807:CC1=CC(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C                                                                                                                                                                        :      3.8065:      6.9470:      8.0547:     -1.1077:      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   
*:           6844:CCOC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                         :      7.5492:     10.2970:     12.1924:     -1.8954:      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   
*:           6896:CC1=CC(=C(O)C=C1)C(C)=O                                                                                                                                                                                             :      3.3701:      5.8480:      7.5723:     -1.7243:      0.0000:    YES   
*:           6900:C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                            :      3.4953:      7.2310:      7.7106:     -0.4796:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                            :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6917:CO[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                           :      5.0606:      8.4370:      9.4411:     -1.0041:      0.0000:    YES   
*:           6932:CCOC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                              :      4.2238:      8.3200:      8.5160:     -0.1960:      0.0000:    YES   
*:           6946:CC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                              :      5.1988:      7.7330:      9.5939:     -1.8609:      0.0000:    YES   
*:           6957:COC1=C(OC)C=C(C=C1)C(O)=O                                                                                                                                                                                           :      5.4387:      9.4210:      9.8592:     -0.4382:      0.0000:    YES   
*:           6993:CN(C(C)=O)C1=CC=CC=C1                                                                                                                                                                                               :      3.6405:      6.9000:      7.8712:     -0.9712:      0.0000:    YES   
*:           7010:CC1=CC=C(C=C1)C(=O)CN                                                                                                                                                                                               :      3.4841:      7.6540:      7.6983:     -0.0443:      0.0000:    YES   
*:           7012:C[CH](C(C)=O)C1=CC=CC=N1                                                                                                                                                                                            :      1.2048:      8.1580:      5.1784:      2.9796:      0.0000:    YES   
*:           7017:OC1=C2NCCCC2=CC=C1                                                                                                                                                                                                  :      3.5918:      9.5510:      7.8174:      1.7336:      0.0000:    YES   
*:           7056:CCOC(=O)C1=C(C)C=CN=C1                                                                                                                                                                                              :      2.8644:      7.1770:      7.0132:      0.1638:      0.0000:    YES   
*:           7057:C[CH](N)C(=O)C1=CC=C(O)C=C1                                                                                                                                                                                         :      5.6187:     11.5560:     10.0581:      1.4979:      0.0000:    YES   
*:           7072:CC(=O)C[CH](O)C1=CC=CC=N1                                                                                                                                                                                           :      3.7451:     12.5950:      7.9869:      4.6081:      0.0000:    YES   
*:           7106:CCCC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.8975:      4.8660:      8.1553:     -3.2893:      0.0000:    YES   
*:           7127:CCC(=S)NC1=CC=CC=C1                                                                                                                                                                                                 :      1.3421:      5.3260:      5.3302:     -0.0042:      0.0000:    YES   
*:           7140:NC(=O)NNC(=O)CC1=CC=CC=C1                                                                                                                                                                                           :      8.5826:     15.3990:     13.3348:      2.0642:      0.0000:    YES   
*:           7207:CCOC1=C(NC(N)=S)C=CC=C1                                                                                                                                                                                             :      4.0558:      8.1650:      8.3304:     -0.1654:      0.0000:    YES   
*:           7211:COC1=C(NC(C)=O)C=CC(=C1)N                                                                                                                                                                                           :      6.2850:     12.8890:     10.7947:      2.0943:      0.0000:    YES   
*:           7214:NNC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                                                                                          :      6.3128:     15.7380:     10.8255:      4.9125:      0.0000:    YES   
*:           7231:CC(=O)NC1=C(C)C(=CC=C1)S(N)(=O)=O                                                                                                                                                                                   :      8.2642:     12.2720:     12.9828:     -0.7108:      0.0001:    YES   
*:           7235:N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                           :      6.7287:     14.2450:     11.2854:      2.9596:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                                                        :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7267:CCCCS(=O)(=O)C1=C2N=CNC2=NC=N1                                                                                                                                                                                      :      8.9445:     11.3780:     13.7349:     -2.3569:      0.0001:    YES   
*:           7271:COC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                    :     10.5691:     11.6740:     15.5310:     -3.8570:      0.0001:    YES   
*:           7329:OCCOCC1=CC=CC=C1                                                                                                                                                                                                    :      1.2412:      8.4710:      5.2187:      3.2523:      0.0000:    YES   
*:           7350:COC1=C(O)C(=CC(=C1)C)OC                                                                                                                                                                                             :      5.0930:      8.6660:      9.4770:     -0.8110:      0.0000:    YES   
*:           7381:CCNCC1=CC=CC=C1                                                                                                                                                                                                     :      2.8008:      5.7500:      6.9429:     -1.1929:      0.0000:    YES   
*:           7393:CC1=C(C)C=C(N)C(=C1)C                                                                                                                                                                                               :      2.4918:      5.5920:      6.6012:     -1.0092:      0.0000:    YES   
*:           7451:COCC1=C(CO)C=NC(=C1O)C                                                                                                                                                                                              :      5.3215:     15.3750:      9.7296:      5.6454:      0.0000:    YES   
*:           7453:COC1=C(OC)C(=CC(=C1)N)OC                                                                                                                                                                                            :      6.2999:      9.4050:     10.8112:     -1.4062:      0.0000:    YES   
*:           7455:CCS(=O)(=O)C1=CC(=C(OC)C=C1)N                                                                                                                                                                                       :      6.6735:     10.4610:     11.2243:     -0.7633:      0.0000:    YES   
*:           7480:CCCCNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                         :     10.3414:     19.1760:     15.2792:      3.8968:      0.0000:    YES   
*:           7487:CN(C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                             :      6.3785:      8.7570:     10.8981:     -2.1411:      0.0001:    YES   
*:           7489:NC1=NC(=NC(=N1)N)[CH]2CCCC=C2                                                                                                                                                                                       :      7.6193:      9.0250:     12.2699:     -3.2449:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                           :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7534:CCCCN1C=NC2=C1N=C(N)N=C2S                                                                                                                                                                                           :      7.4530:      7.3290:     12.0861:     -4.7571:      0.0001:    YES   
*:           7537:CC1=C(N)C(=C(N)C(=C1)C)C                                                                                                                                                                                            :      4.7023:      9.0440:      9.0451:     -0.0011:      0.0000:    YES   
*:           7543:CN(C)CCC1=CC=CC=N1                                                                                                                                                                                                  :      2.6267:      8.2910:      6.7504:      1.5406:      0.0000:    YES   
*:           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   
*:           7551:CCCCC1=C(C)N=C(S)N=C1O                                                                                                                                                                                              :      2.7312:      8.4870:      6.8659:      1.6211:      0.0000:    YES   
*:           7569:COC(=S)SSC(=S)NC[CH](C)NC(=S)SSC(=S)OC                                                                                                                                                                              :      2.8046:     11.0420:      6.9471:      4.0949:      0.0001:    YES   
*:           7589:CCNC(=S)NC1C(=O)N(C)C(=O)N(C)C1=O                                                                                                                                                                                   :     11.0295:     15.8150:     16.0399:     -0.2249:      0.0001:    YES   
*:           7598:CCNC1=NC2=C(NCC)N=CN=C2N1                                                                                                                                                                                           :     10.7562:     15.6760:     15.7378:     -0.0618:      0.0001:    YES   
*:           7628:C=CCOCCC(=O)OCC=C                                                                                                                                                                                                   :      2.7685:      5.3280:      6.9071:     -1.5791:      0.0000:    YES   
*:           7632:CCOC(=O)[CH]1OC12CCCC2                                                                                                                                                                                              :      2.2181:      5.4340:      6.2987:     -0.8647:      0.0000:    YES   
*:           7639:CCOC(=O)CC(=C)C(=O)OCC                                                                                                                                                                                              :      3.7816:      6.2160:      8.0272:     -1.8112:      0.0000:    YES   
*:           7652:COC(=O)[C]1(C)CC[CH](C)C(=O)O1                                                                                                                                                                                      :      3.3209:      5.3930:      7.5179:     -2.1249:      0.0000:    YES   
*:           7674:C1CCN(C1)C2=CCCC2                                                                                                                                                                                                   :      2.4721:      4.1460:      6.5795:     -2.4335:      0.0000:    YES   
*:           7706:CCCN1C(=O)C=C(N)N(CC)C1=O                                                                                                                                                                                           :      7.6596:     10.1770:     12.3145:     -2.1375:      0.0000:    YES   
*:           7709:NC(=O)CC[CH](NC(=O)OCC=C)C(N)=O                                                                                                                                                                                     :     10.0374:     15.8330:     14.9432:      0.8898:      0.0000:    YES   
*:           7744:CCC(CC)C(=O)NC(=O)NC(C)=O                                                                                                                                                                                           :      6.8159:     11.9630:     11.3817:      0.5813:      0.0000:    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   
*:           7794:CCCCCC(=O)OCC=C                                                                                                                                                                                                     :      1.8989:      3.1460:      5.9457:     -2.7997:      0.0000:    YES   
*:           7801:CC(C)CCOC(=O)C(C)=C                                                                                                                                                                                                 :      0.8941:      3.3470:      4.8349:     -1.4879:      0.0000:    YES   
*:           7809:CCC[CH](C(C)=O)C(=O)OCC                                                                                                                                                                                             :      2.6867:      6.4370:      6.8167:     -0.3797:      0.0000:    YES   
*:           7822:CCC(OC(=O)CC)OC(=O)CC                                                                                                                                                                                               :      4.3902:      5.8860:      8.7000:     -2.8140:      0.0000:    YES   
*:           7826:CCOC(=O)CCCC(=O)OCC                                                                                                                                                                                                 :      3.4737:      5.8860:      7.6868:     -1.8008:      0.0000:    YES   
*:           7852:CCCCCCCCC#N                                                                                                                                                                                                         :      0.6503:      3.6540:      4.5655:     -0.9115:      0.0001:    YES   
*:           7877:CC(C)[CH](O)C(C)(C)[CH](O)C#N                                                                                                                                                                                       :      5.6805:      5.7080:     10.1265:     -4.4185:      0.0001:    YES   
*:           7900:CC(C)[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                                                          :      4.0700:      8.4440:      8.3460:      0.0980:      0.0000:    YES   
*:           7925:CCOC(=O)N[CH](CC(C)C)C(O)=O                                                                                                                                                                                         :      5.5732:     10.2740:     10.0078:      0.2662:      0.0000:    YES   
*:           7927:CC(C)(CO)[CH](O)C(=O)NCCC(O)=O                                                                                                                                                                                      :      9.7410:     14.3670:     14.6155:     -0.2485:      0.0000:    YES   
*:           7950:CCC(CC)CCC(=O)NC(N)=O                                                                                                                                                                                               :      5.1866:      9.2280:      9.5804:     -0.3524:      0.0000:    YES   
*:           7956:CC(=O)CC(C)(C)NC(=S)NCCO                                                                                                                                                                                            :      4.8748:     13.2350:      9.2358:      3.9992:      0.0000:    YES   
*:           7969:C=CC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                                         :     14.9324:      8.8100:     20.3547:    -11.5447:      0.0001:    YES   
*:           7974:CC(C)[CH]1CCCC[CH]1O                                                                                                                                                                                                :     -0.1204:      4.9390:      3.7134:      1.2256:      0.0000:    YES   
*:           7988:C[CH](CC=O)CC(C)(C)C                                                                                                                                                                                                :     -0.1152:      3.3070:      3.7191:     -0.4121:      0.0000:    YES   
*:           7997:CCCCCCCOC(C)=O                                                                                                                                                                                                      :     -0.1577:      3.0180:      3.6722:     -0.6542:      0.0000:    YES   
*:           8010:CCC[CH](C)C(=O)OC(C)C                                                                                                                                                                                               :      1.3645:      3.0180:      5.3550:     -2.3370:      0.0000:    YES   
*:           8021:CC(C)[CH]1OCOCC1(C)C                                                                                                                                                                                                :      0.4823:      3.9140:      4.3797:     -0.4657:      0.0000:    YES   
*:           8053:CCCCCCC1SCCS1                                                                                                                                                                                                       :      0.5170:      4.6950:      4.4180:      0.2770:      0.0000:    YES   
*:           8066:CN1CCCC[CH]1C(C)(C)O                                                                                                                                                                                                :      2.8272:      8.4920:      6.9721:      1.5199:      0.0000:    YES   
*:           8090:CC(C)N(C[CH](O)C=O)C(C)C                                                                                                                                                                                            :      4.3758:      7.6660:      8.6841:     -1.0181:      0.0000:    YES   
*:           8112:CCCCN(CCCC)C1=NN=NN1                                                                                                                                                                                                :      5.2746:      7.2740:      9.6778:     -2.4038:      0.0000:    YES   
*:           8117:CC(C)(C)CC(C)(C)C                                                                                                                                                                                                   :     -1.0979:     -0.6020:      2.6328:     -3.2348:      0.0000:    YES   
*:           8134:NNC(=O)CCCCCCCC(=O)NN                                                                                                                                                                                               :      8.1921:     15.5900:     12.9031:      2.6869:      0.0000:    YES   
*:           8145:CCC(O)(CC)CC(C)C                                                                                                                                                                                                    :      1.3282:      4.3850:      5.3149:     -0.9299:      0.0000:    YES   
*:           8153:CCC(OC(C)C)OC(C)C                                                                                                                                                                                                   :      1.7458:      3.5580:      5.7765:     -2.2185:      0.0000:    YES   
*:           8166:CCSC(SCC)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                    :      8.6130:     13.0860:     13.3684:     -0.2824:      0.0001:    YES   
*:           8186:CC[CH](C)NN([CH](C)CC)C(N)=O                                                                                                                                                                                        :      5.0759:     10.3960:      9.4580:      0.9380:      0.0000:    YES   
*:           8191:CCN(CC)CN(CC)CC                                                                                                                                                                                                     :      3.7684:      4.7500:      8.0126:     -3.2626:      0.0000:    YES   
*:           8209:OC(=O)C1=CC2=CC(=CC=C2S1)[N+]([O-])=O                                                                                                                                                                               :      4.7918:     10.6440:      9.1440:      1.5000:      0.0001:    YES   
*:           8211:N#CC(C#N)C1=CC=CC=C1                                                                                                                                                                                                :      4.2158:      8.9910:      8.5072:      0.4838:      0.0001:    YES   
*:           8221:OC(=O)C1=C(SN=N1)C2=CC=CC=C2                                                                                                                                                                                        :      2.4121:     10.5700:      6.5132:      4.0568:      0.0001:    YES   
*:           8227:OC1=CC=NC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                                                                  :      4.6245:     12.5480:      8.9590:      3.5890:      0.0001:    YES   
*:           8248:OC1=CC2=C(C=CC(=O)O2)C=C1O                                                                                                                                                                                          :      6.0734:     13.1240:     10.5608:      2.5632:      0.0000:    YES   
*:           8299:OS(=O)(=O)C1=C2C=CN=CC2=CC=C1                                                                                                                                                                                       :      6.1359:     12.4920:     10.6300:      1.8620:      0.0001:    YES   
*:           8304:OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                    :      7.3133:     16.4750:     11.9316:      4.5434:      0.0001:    YES   
*:           8313:CSC1=C2C=C(C=CC2=NC=N1)[N+]([O-])=O                                                                                                                                                                                 :      5.3173:      8.8960:      9.7250:     -0.8290:      0.0001:    YES   
*:           8320:CN1C=NC(=C1SC2=C3N=CNC3=NC=N2)[N+]([O-])=O                                                                                                                                                                          :     12.4618:     14.5780:     17.6234:     -3.0454:      0.0001:    YES   
*:           8332:CC1=NC(=C2C=CC=CC2=N1)O                                                                                                                                                                                             :      5.1095:     10.4850:      9.4952:      0.9898:      0.0000:    YES   
*:           8355:O=S(=O)(NC1=NC=CS1)C2=CC=CC=C2                                                                                                                                                                                      :      6.3699:      9.7800:     10.8886:     -1.1086:      0.0001:    YES   
*:           8359:CC(=CC1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                         :      3.4276:      7.6680:      7.6358:      0.0322:      0.0001:    YES   
*:           8380:CC(=O)C1=NN(N=N1)C2=CC=CC=C2                                                                                                                                                                                        :      6.1907:     11.3930:     10.6905:      0.7025:      0.0001:    YES   
*:           8411:CC(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                                                           :      4.6924:      9.7060:      9.0340:      0.6720:      0.0000:    YES   
*:           8412:O=C1OC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                               :      2.6381:      4.9550:      6.7630:     -1.8080:      0.0001:    YES   
*:           8414:CC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                           :      4.6052:      9.7060:      8.9377:      0.7683:      0.0000:    YES   
*:           8447:CC(=O)[CH]1C(=O)OC(=C(C(O)=O)C1=O)C                                                                                                                                                                                 :      8.8036:     15.0920:     13.5792:      1.5128:      0.0000:    YES   
*:           8471:CC(=O)NC1=CC=C(C=O)C=C1                                                                                                                                                                                             :      4.8756:     10.8120:      9.2367:      1.5753:      0.0000:    YES   
*:           8475:CC(=O)N=CC1=C(O)C=CC=C1                                                                                                                                                                                             :      4.7281:     10.2200:      9.0736:      1.1464:      0.0000:    YES   
*:           8495:SC(=O)CNC(=O)C1=CC=CC=C1                                                                                                                                                                                            :      5.9191:      9.5640:     10.3903:     -0.8263:      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   
*:           8542:CNC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                          :      8.7751:     10.4280:     13.5477:     -3.1197:      0.0000:    YES   
*:           8568:NC1=CC=C(C=C1)S(=O)(=O)C2=CNC(=N)S2                                                                                                                                                                                 :      9.4230:     15.6820:     14.2640:      1.4180:      0.0001:    YES   
*:           8577:NC(=O)SCC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                             :      8.8957:     12.3910:     13.6810:     -1.2900:      0.0001:    YES   
*:           8579:C[CH]1CN(N=CC2=CC=C(O2)[N+]([O-])=O)C(=O)O1                                                                                                                                                                         :     10.1202:     10.3650:     15.0347:     -4.6697:      0.0001:    YES   
*:           8609:NC(=O)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                            :      6.8924:     12.8300:     11.4663:      1.3637:      0.0000:    YES   
*:           8612:COC1=CC(=C2N=CC=CC2=C1)N                                                                                                                                                                                            :      4.1537:     10.8420:      8.4385:      2.4035:      0.0000:    YES   
*:           8628:C[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                                       :      7.9375:      9.7750:     12.6217:     -2.8467:      0.0001:    YES   
*:           8654:OC(=O)C=CC(=O)NCC1=CC=NC=C1                                                                                                                                                                                         :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8699:CC1=CSC(=N)N1N=CC2=CC=CN=C2                                                                                                                                                                                         :      6.3289:     11.3380:     10.8433:      0.4947:      0.0001:    YES   
*:           8751:CC(=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                           :      4.1508:      8.3330:      8.4353:     -0.1023:      0.0000:    YES   
*:           8753:C[C]1(O[CH]1C(O)=O)C2=CC=CC=C2                                                                                                                                                                                      :      5.4661:      9.1690:      9.8895:     -0.7205:      0.0001:    YES   
*:           8774:OC(=O)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                      :      5.3760:     12.3600:      9.7899:      2.5701:      0.0000:    YES   
*:           8816:CC1=NCCC2=C1C=CC=C2                                                                                                                                                                                                 :      2.0160:      3.5970:      6.0752:     -2.4782:      0.0000:    YES   
*:           8832:CC(=O)CC(=O)NC1=CC=CC=C1                                                                                                                                                                                            :      4.8167:     11.3820:      9.1715:      2.2105:      0.0000:    YES   
*:           8903:CCCC1=CC2=C(OCO2)C=C1[N+]([O-])=O                                                                                                                                                                                   :      4.2135:      7.3180:      8.5046:     -1.1866:      0.0001:    YES   
*:           8932:NNC(=O)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                           :      8.6316:     15.2080:     13.3890:      1.8190:      0.0000:    YES   
*:           8958:S=C(NCCC#N)NC1=CC=CC=C1                                                                                                                                                                                             :      6.2493:      9.9790:     10.7553:     -0.7763:      0.0001:    YES   
*:           8963:OC(=O)CC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                                                                                              :     13.4634:     21.5230:     18.7308:      2.7922:      0.0001:    YES   
*:           8975:C1CN=C(CC2=CC=CC=C2)N1                                                                                                                                                                                              :      3.3060:      7.2860:      7.5014:     -0.2154:      0.0000:    YES   
*:           9007:CCN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                :      4.9352:      9.1790:      9.3025:     -0.1235:      0.0001:    YES   
*:           9018:NC1=CC=C(C[CH](NC=O)C(O)=O)C=C1                                                                                                                                                                                     :      8.9539:     15.7240:     13.7454:      1.9786:      0.0000:    YES   
*:           9111:CC(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                             :      1.4861:      4.9240:      5.4894:     -0.5654:      0.0000:    YES   
*:           9173:C1COC(CC2=CC=CC=C2)O1                                                                                                                                                                                               :      2.5416:      5.6220:      6.6564:     -1.0344:      0.0000:    YES   
*:           9208:CC(=O)OCCOC1=CC=CC=C1                                                                                                                                                                                               :      3.1612:      5.9960:      7.3413:     -1.3453:      0.0000:    YES   
*:           9223:CCC(=O)C1=CC=C(O)C(=C1)OC                                                                                                                                                                                           :      5.5917:     10.0960:     10.0283:      0.0677:      0.0000:    YES   
*:           9236:COC1=CC(=CC(=C1C=O)OC)C                                                                                                                                                                                             :      3.5949:      7.2850:      7.8208:     -0.5358:      0.0000:    YES   
*:           9251:CC1=CC(=C(C)C=C1)OCC(O)=O                                                                                                                                                                                           :      4.7894:      7.6900:      9.1414:     -1.4514:      0.0000:    YES   
*:           9281:CCCOC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                       :      8.9238:     16.1620:     13.7120:      2.4500:      0.0000:    YES   
*:           9312:C[CH](O)CN=CC1=CC=CC=C1                                                                                                                                                                                             :      3.5457:      7.5990:      7.7664:     -0.1674:      0.0000:    YES   
*:           9320:CN(C)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                            :      3.4360:      7.9280:      7.6452:      0.2828:      0.0000:    YES   
*:           9324:CC(C)NC(=O)C1=CC=CC=C1                                                                                                                                                                                              :      3.4945:      8.0670:      7.7098:      0.3572:      0.0000:    YES   
*:           9338:COC1=CC2=C(NCCC2)C=C1                                                                                                                                                                                               :      3.6327:      6.7960:      7.8625:     -1.0665:      0.0000:    YES   
*:           9354:CCOC1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                             :      4.0848:      9.3140:      8.3624:      0.9516:      0.0000:    YES   
*:           9395:C[CH](CC1=CC=CC=C1)OC(N)=O                                                                                                                                                                                          :      4.2641:      8.2490:      8.5606:     -0.3116:      0.0000:    YES   
*:           9398:CNC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                          :      6.2622:     10.8760:     10.7695:      0.1065:      0.0000:    YES   
*:           9403:CC1=CC=C(SC[CH](N)C(O)=O)C=C1                                                                                                                                                                                       :      5.9971:     11.4550:     10.4765:      0.9785:      0.0000:    YES   
*:           9409:CC(C)CC1=NC(=C(C=C1)C(O)=O)O                                                                                                                                                                                        :      6.8869:     10.3190:     11.4602:     -1.1412:      0.0000:    YES   
*:           9458:CC(C)(NNC1=CC=CC=C1)C#N                                                                                                                                                                                             :      6.4543:     10.8930:     10.9820:     -0.0890:      0.0001:    YES   
*:           9468:CCOC(=O)C1=CC=C(NC(N)=N)C=C1                                                                                                                                                                                        :      7.3900:     12.9590:     12.0164:      0.9426:      0.0000:    YES   
*:           9480:CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                  :      7.7728:     10.9790:     12.4396:     -1.4606:      0.0001:    YES   
*:           9484:CC(C)OC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                       :      9.2437:     12.4110:     14.0657:     -1.6547:      0.0000:    YES   
*:           9497:NC1=C2N=CN(C3CCCC3)C2=NC=N1                                                                                                                                                                                         :      8.3567:     11.6880:     13.0851:     -1.3971:      0.0001:    YES   
*:           9506:ON(O)NC(=N)NN=CC=CC1=CC=CC=C1                                                                                                                                                                                       :     12.1373:     19.2100:     17.2646:      1.9454:      0.0001:    YES   
*:           9532:CCN(CC)C1=CC=C(C=C1)N=O                                                                                                                                                                                             :      3.9308:      5.8010:      8.1921:     -2.3911:      0.0000:    YES   
*:           9547:CN(C)[CH](C(N)=O)C1=CC=CC=C1                                                                                                                                                                                        :      5.6524:     11.0490:     10.0955:      0.9535:      0.0000:    YES   
*:           9561:CC[CH](CO)NC(=O)C1=CC=NC=C1                                                                                                                                                                                         :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9566:CC(C)OC(=O)NC1=C(C)C=CC=N1                                                                                                                                                                                          :      5.2512:     10.2550:      9.6519:      0.6031:      0.0000:    YES   
*:           9580:CCOC(=O)[CH](N)[CH](O)C1=CC=NC=C1                                                                                                                                                                                   :      7.4512:     14.6110:     12.0840:      2.5270:      0.0000:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                      :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           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   
*:           9595:CC1=CC(=C(CSC(N)=N)C=C1)C                                                                                                                                                                                           :      4.5717:      9.6230:      8.9006:      0.7224:      0.0000:    YES   
*:           9599:CCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                    :      9.8327:     10.2810:     14.7169:     -4.4359:      0.0001:    YES   
*:           9665:CC(C)C1=C(O)C=C(C)C=C1                                                                                                                                                                                              :      2.1067:      5.9210:      6.1756:     -0.2546:      0.0000:    YES   
*:           9670:CCOC1=CC=C(OCC)C=C1                                                                                                                                                                                                 :      1.8390:      4.4790:      5.8796:     -1.4006:      0.0000:    YES   
*:           9671:CCOC1=CC(=CC=C1)OCC                                                                                                                                                                                                 :      2.4364:      4.4790:      6.5401:     -2.0611:      0.0000:    YES   
*:           9702:CC1=CC=CC(=C1)OC[CH](O)CO                                                                                                                                                                                           :      4.9528:      9.0810:      9.3220:     -0.2410:      0.0000:    YES   
*:           9707:CCCCC1=C(O)C(=C(O)C=C1)O                                                                                                                                                                                            :      6.9826:     13.8040:     11.5660:      2.2380:      0.0000:    YES   
*:           9710:CCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                         :      3.0639:      5.8040:      7.2338:     -1.4298:      0.0000:    YES   
*:           9714:COC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                           :      5.5373:      7.1800:      9.9682:     -2.7882:      0.0000:    YES   
*:           9727:CC(C)C1=C(O)C=C(C)C(=C1)S(O)(=O)=O                                                                                                                                                                                  :      7.0888:     12.2500:     11.6834:      0.5666:      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   
*:           9736:OS(=O)(=O)CCCCS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                  :      6.5198:     12.3020:     11.0544:      1.2476:      0.0001:    YES   
*:           9739:C=CCOC(=O)OCCOC(=O)OCC=C                                                                                                                                                                                            :      6.0418:      4.9210:     10.5259:     -5.6049:      0.0000:    YES   
*:           9750:CCC1=C(C=CC=C1)N(C)C                                                                                                                                                                                                :      2.3171:      3.9030:      6.4081:     -2.5051:      0.0000:    YES   
*:           9752:CCCCCC1=CC=CC=N1                                                                                                                                                                                                    :     -0.0083:      4.6160:      3.8373:      0.7787:      0.0000:    YES   
*:           9772:C[N+](C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                         :      7.5807:     16.1140:     12.2272:      3.8868:      0.0000:    YES   
*:           9842:COC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                    :      8.9595:     13.1490:     13.7515:     -0.6025:      0.0000:    YES   
*:           9859:CC(C)CCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                           :      8.1817:     12.3270:     12.8917:     -0.5647:      0.0001:    YES   
*:           9867:COCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                          :      8.4065:     13.1760:     13.1402:      0.0358:      0.0001:    YES   
*:           9880:CCCCCSC1=NC2=C(N)N=CN=C2N1                                                                                                                                                                                          :      8.3758:     14.1970:     13.1062:      1.0908:      0.0001:    YES   
*:           9916:CC(C)[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                                       :      5.8467:      8.2980:     10.3102:     -2.0122:      0.0001:    YES   
*:           9954:CCCCNC1=C2N=CNC2=NC(=N1)NC                                                                                                                                                                                          :     11.5731:     12.0030:     16.6410:     -4.6380:      0.0001:    YES   
*:           9974:OC1CC2CC1C3CCCC23                                                                                                                                                                                                   :      1.4896:      5.5290:      5.4933:      0.0357:      0.0000:    YES   
*:           9983:C[CH]1C=CCC[CH]1CC(O)=C                                                                                                                                                                                             :      1.8948:      4.1020:      5.9412:     -1.8392:      0.0000:    YES   
*:           9987:C[CH]1CC[CH]2[CH](C)C(=O)OC[CH]12                                                                                                                                                                                   :      1.5782:      3.6060:      5.5913:     -1.9853:      0.0001:    YES   
*:           9998:CC(=O)OC1(CCCCC1)C=C                                                                                                                                                                                                :      2.3040:      3.3780:      6.3937:     -3.0157:      0.0000:    YES   
*:          10004:C[CH]1CO[CH](O1)[CH]2CCC=CC2                                                                                                                                                                                        :      2.5908:      4.2020:      6.7107:     -2.5087:      0.0000:    YES   
*:          10028:CC(=O)OC[CH]1COC2(CCCC2)O1                                                                                                                                                                                          :      4.3343:      7.0150:      8.6382:     -1.6232:      0.0000:    YES   
*:          10048:CC(=O)OC[CH]1CC[CH](COC(C)=O)O1                                                                                                                                                                                     :      4.7087:      9.0750:      9.0521:      0.0229:      0.0000:    YES   
*:          10051:COC(=O)OC[CH]1O[CH]2OC(C)(C)O[CH]2[CH]1O                                                                                                                                                                            :      7.5043:     13.8570:     12.1427:      1.7143:      0.0001:    YES   
*:          10102:CCOC1=C(OCC)C(=NC(=N1)N)OCC                                                                                                                                                                                         :      7.5847:      6.8330:     12.2316:     -5.3986:      0.0000:    YES   
*:          10106:CCCN(CCC)C1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                                                               :      7.3128:     10.0170:     11.9310:     -1.9140:      0.0001:    YES   
*:          10107:CCCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                                                                                                    :     11.0452:     13.3070:     16.0574:     -2.7504:      0.0001:    YES   
*:          10119:CCC[C]1(NC(=O)NC1=O)[CH](C)CC                                                                                                                                                                                       :      6.6669:      7.9430:     11.2169:     -3.2739:      0.0000:    YES   
*:          10129:CC(C)C[CH](NC(=O)OCC=C)C(N)=O                                                                                                                                                                                       :      6.6885:      8.7700:     11.2408:     -2.4708:      0.0000:    YES   
*:          10151:CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C                                                                                                                                                                              :      5.6774:      8.5720:     10.1231:     -1.5511:      0.0002:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                                                          :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10179:CCCCCC(=O)CC(=O)CC                                                                                                                                                                                                  :      1.1720:      6.8630:      5.1422:      1.7208:      0.0000:    YES   
*:          10184:CCCC[CH](C(C)=O)C(=O)CC                                                                                                                                                                                             :      0.9753:      6.8630:      4.9248:      1.9382:      0.0000:    YES   
*:          10186:CC1(C)[CH]2CC[C](C)(OO)[CH]1C2                                                                                                                                                                                      :      0.6063:      4.7700:      4.5168:      0.2532:      0.0001:    YES   
*:          10224:C(CCC[CH]1CO1)CC[CH]2CO2                                                                                                                                                                                            :      0.8799:      5.3460:      4.8192:      0.5268:      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   
*:          10258:CCCCOC(=O)C(=O)OCCCC                                                                                                                                                                                                :      3.3276:      4.8700:      7.5253:     -2.6553:      0.0000:    YES   
*:          10310:CCOC(=O)C=C(C)N(CC)CC                                                                                                                                                                                               :      2.8428:      6.4550:      6.9893:     -0.5343:      0.0000:    YES   
*:          10340:COC(=O)C[CH](CN(C)CCO)C(=O)OC                                                                                                                                                                                       :      7.1853:     13.7520:     11.7901:      1.9619:      0.0000:    YES   
*:          10365:C1CN(CCO1)CCN2CCOCC2                                                                                                                                                                                                :      5.4529:     11.9470:      9.8748:      2.0722:      0.0000:    YES   
*:          10367:CCN(CC)CCN(C(C)=O)C(C)=O                                                                                                                                                                                            :      5.3476:      9.8360:      9.7585:      0.0775:      0.0000:    YES   
*:          10409:C[CH](CCO)CCC=C(C)C                                                                                                                                                                                                 :      0.2340:      4.2460:      4.1052:      0.1408:      0.0000:    YES   
*:          10416:CC=CC[CH](CCO)C(C)C                                                                                                                                                                                                 :      0.2340:      4.3180:      4.1052:      0.2128:      0.0000:    YES   
*:          10447:CCCCC[C]1(C)OC[CH](C)O1                                                                                                                                                                                             :      1.5171:      3.7900:      5.5237:     -1.7337:      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   
*:          10515:CCCCCC[C](C)(N)C(=O)OC                                                                                                                                                                                              :      3.4525:      5.5820:      7.6633:     -2.0813:      0.0000:    YES   
*:          10516:CC(CO)(CO)CN1CCCCC1                                                                                                                                                                                                 :      3.8069:      9.8070:      8.0552:      1.7518:      0.0000:    YES   
*:          10521:CC(C)C[CH](C)NC(=O)OC(C)C                                                                                                                                                                                           :      3.7074:      6.2000:      7.9452:     -1.7452:      0.0000:    YES   
*:          10552:CCCCCC[CH](O)CCC                                                                                                                                                                                                    :      0.9882:      4.2620:      4.9389:     -0.6769:      0.0000:    YES   
*:          10569:CCOC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                            :      1.1636:      7.9550:      5.1329:      2.8221:      0.0000:    YES   
*:          10591:C[CH]1CCCCC[N+]1(C)CCO                                                                                                                                                                                              :      6.2346:     16.6350:     10.7391:      5.8959:      0.0000:    YES   
*:          10613:ON1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(O)C3=O                                                                                                                                                                             :     13.2702:     22.3090:     18.5171:      3.7919:      0.0001:    YES   
*:          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   
*:          10646:OC1=CC=CC2=C1C(=O)C=CC2=O                                                                                                                                                                                           :      3.7577:      9.5880:      8.0008:      1.5872:      0.0000:    YES   
*:          10670:O=C1C=CC(=O)N1C2=CC=CC=C2                                                                                                                                                                                           :      3.8825:      7.4870:      8.1387:     -0.6517:      0.0000:    YES   
*:          10701:OS(=O)(=O)C1=CC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                         :      6.3368:     12.0140:     10.8520:      1.1620:      0.0001:    YES   
*:          10724:N#CCC1=C(CC#N)C=CC=C1                                                                                                                                                                                               :      4.0697:      8.9470:      8.3457:      0.6013:      0.0001:    YES   
*:          10753:CC1=CC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                               :      5.5152:     12.5060:      9.9437:      2.5623:      0.0001:    YES   
*:          10758:COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O                                                                                                                                                                                :      5.2440:     13.7770:      9.6439:      4.1331:      0.0001:    YES   
*:          10762:CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N                                                                                                                                                                             :      7.4492:     10.3170:     12.0818:     -1.7648:      0.0001:    YES   
*:          10773:C(SC1=C2N=CNC2=NC=N1)C3=CC=CO3                                                                                                                                                                                      :      8.4281:     10.7420:     13.1641:     -2.4221:      0.0001:    YES   
*:          10777:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CO2)N=C1                                                                                                                                                                              :      7.3504:     11.6740:     11.9726:     -0.2986:      0.0001:    YES   
*:          10783:C(SC1=C2N=CNC2=NC=N1)C3=CC=CS3                                                                                                                                                                                      :      9.1385:     11.0050:     13.9494:     -2.9444:      0.0001:    YES   
*:          10797:O=C1C=CC(=O)C2=C1CC=CC2                                                                                                                                                                                             :      1.9869:      8.6880:      6.0431:      2.6449:      0.0000:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                            :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10823:CC1=CC(=O)OC2=C1C=C(O)C(=C2)O                                                                                                                                                                                       :      8.3154:     12.9280:     13.0394:     -0.1114:      0.0000:    YES   
*:          10862:CC1=NC2=C(C=CC=C2)C=C1                                                                                                                                                                                              :      2.2344:      6.1190:      6.3167:     -0.1977:      0.0000:    YES   
*:          10874:NC1=C2C=CC(=CC2=CC=C1)O                                                                                                                                                                                             :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10886:CC1=C(C=O)C2=C(N1)C=CC=C2                                                                                                                                                                                           :      3.6748:      8.6130:      7.9091:      0.7039:      0.0000:    YES   
*:          10893:O=C(OCCC#N)C1=CC=CC=C1                                                                                                                                                                                              :      4.2080:      7.7190:      8.4986:     -0.7796:      0.0001:    YES   
*:          10903:CN1C(=O)C=C(O)C2=C1C=CC=C2                                                                                                                                                                                          :      6.2971:     11.4060:     10.8082:      0.5978:      0.0000:    YES   
*:          10926:NC1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O                                                                                                                                                                                  :      7.9162:     13.0610:     12.5981:      0.4629:      0.0001:    YES   
*:          10943:CC(=O)CC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                               :      3.7100:     10.5850:      7.9480:      2.6370:      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   
*:          10973:OC(=O)C[CH](C(O)=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                        :      6.8167:     14.7640:     11.3826:      3.3814:      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   
*:          11008:NC1=NC(=CC(=N1)C2=CC=CC=C2)O                                                                                                                                                                                        :      7.0083:     10.5350:     11.5944:     -1.0594:      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   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                                                                                        :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11055:CC(=O)NC1=C2N=CC=CC2=CC(=C1)O                                                                                                                                                                                       :      7.4514:     16.0860:     12.0843:      4.0017:      0.0000:    YES   
*:          11058:COC1=CC2=C(C=CN=C2C=C1)C(N)=O                                                                                                                                                                                       :      5.9761:     13.7770:     10.4532:      3.3238:      0.0000:    YES   
*:          11070:COC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                                                                      :      8.1021:     11.3390:     12.8037:     -1.4647:      0.0000:    YES   
*:          11083:NN=C(C1=CC=CS1)C2=CC=CC=C2                                                                                                                                                                                          :      4.0483:      7.4850:      8.3220:     -0.8370:      0.0001:    YES   
*:          11109:NC1=NC2=C(N=CN2)C(=N1)SCC3=CC=NC=C3                                                                                                                                                                                 :     10.6329:     13.5260:     15.6015:     -2.0755:      0.0001:    YES   
*:          11131:O=C(COC1=CC=CC=C1)OCC#C                                                                                                                                                                                             :      3.0481:      5.9320:      7.2162:     -1.2842:      0.0001:    YES   
*:          11139:CC(C=O)=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                         :      4.2840:      8.5350:      8.5826:     -0.0476:      0.0000:    YES   
*:          11143:CC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                    :      6.0046:      9.5670:     10.4847:     -0.9177:      0.0001:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                                                                                            :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11177:O=C(C[N+]1=CC=CC=C1)C2=CC=CS2                                                                                                                                                                                       :      8.2600:     13.9630:     12.9782:      0.9848:      0.0001:    YES   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                                                                                           :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11201:CCOC1=C(OC(C)=O)C=CC(=C1)C#N                                                                                                                                                                                        :      5.3555:      7.3080:      9.7672:     -2.4592:      0.0001:    YES   
*:          11213:CCOC(=O)C(=NO)C(=O)C1=CC=CC=C1                                                                                                                                                                                      :      5.5871:     10.4290:     10.0232:      0.4058:      0.0001:    YES   
*:          11226:CC(C=CC1=CC=CO1)=NNC(=O)CC#N                                                                                                                                                                                        :      7.2045:     12.0150:     11.8113:      0.2037:      0.0001:    YES   
*:          11229:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=N2                                                                                                                                                                               :      8.2571:     14.7990:     12.9750:      1.8240:      0.0001:    YES   
*:          11248:CC(=O)C1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                  :      9.8239:     12.2690:     14.7071:     -2.4381:      0.0001:    YES   
*:          11252:NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O                                                                                                                                                                            :     14.1378:     21.8210:     19.4763:      2.3447:      0.0001:    YES   
*:          11255:CC1=CC(=NC2=C(N1)C=CC=C2)C                                                                                                                                                                                          :      4.2437:      5.7470:      8.5380:     -2.7910:      0.0000:    YES   
*:          11258:C(CC1=CC=NC=C1)N2C=CC=C2                                                                                                                                                                                            :      3.8994:      7.5670:      8.1574:     -0.5904:      0.0000:    YES   
*:          11260:CN(N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                          :      5.5782:      7.7990:     10.0134:     -2.2144:      0.0000:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                    :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    YES   
*:          11302:COC1=CC(=CC(=C1OC)[N+]([O-])=O)C(=O)C(C)=NO                                                                                                                                                                         :      6.5214:     12.6660:     11.0561:      1.6099:      0.0001:    YES   
*:          11305:CC1(COC(OC1)C2=CC=CC(=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      5.6049:     11.1450:     10.0429:      1.1021:      0.0001:    YES   
*:          11316:CC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1                                                                                                                                                                              :      7.2704:     13.3150:     11.8841:      1.4309:      0.0001:    YES   
*:          11317:CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                              :      8.7618:      9.7570:     13.5329:     -3.7759:      0.0001:    YES   
*:          11332:NNC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NN                                                                                                                                                                                :     14.0887:     20.2600:     19.4220:      0.8380:      0.0001:    YES   
*:          11403:COC1=CC2=C(OCO2)C=C1CC=C                                                                                                                                                                                            :      4.0156:      6.2700:      8.2859:     -2.0159:      0.0000:    YES   
*:          11404:C=CCOC(=O)OCC1=CC=CC=C1                                                                                                                                                                                             :      3.2944:      4.1820:      7.4886:     -3.3066:      0.0000:    YES   
*:          11422:COC1=C(OC(C)=O)C=CC(=C1)CC(O)=O                                                                                                                                                                                     :      6.4975:     10.5020:     11.0297:     -0.5277:      0.0000:    YES   
*:          11425:COC1=CC=C(C=C1)[CH](CC(O)=O)C(O)=O                                                                                                                                                                                  :      7.4199:     13.5880:     12.0494:      1.5386:      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   
*:          11439:CC(=CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                            :      2.4852:      6.2670:      6.5940:     -0.3270:      0.0001:    YES   
*:          11441:O=C1CCCC[CH]1C2=CC=NC=C2                                                                                                                                                                                            :      1.6198:      8.2680:      5.6373:      2.6307:      0.0000:    YES   
*:          11443:CCC1=CC(=C(OC)C=C1)CC#N                                                                                                                                                                                             :      3.5014:      6.6700:      7.7174:     -1.0474:      0.0001:    YES   
*:          11455:C[C]1(CO)COC(=N1)C2=CC=CC=C2                                                                                                                                                                                        :      2.7511:      9.8860:      6.8879:      2.9981:      0.0001:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                                       :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11481:OC(=O)CCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                          :      5.4337:     13.0920:      9.8536:      3.2384:      0.0000:    YES   
*:          11522:CC(=O)OC1=CC=C(C[CH](N)C(O)=O)C=C1                                                                                                                                                                                  :      8.1557:     11.8390:     12.8629:     -1.0239:      0.0000:    YES   
*:          11540:CCOC(=O)C1=C(NC=C1CCC(O)=O)C(O)=O                                                                                                                                                                                   :     10.8705:     16.7700:     15.8642:      0.9058:      0.0000:    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   
*:          11578:CNC1=NC(=NC(=N1)NC)C2=CC=CC=C2                                                                                                                                                                                      :      9.4822:      9.7030:     14.3294:     -4.6264:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                        :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11591:C[CH]1C[CH](C)C2=C1C=CC=C2                                                                                                                                                                                          :     -0.1905:      2.1690:      3.6358:     -1.4668:      0.0000:    YES   
*:          11600:CCCCN(C#N)C1=CC=CC=C1                                                                                                                                                                                               :      4.6113:      3.0560:      8.9444:     -5.8884:      0.0001:    YES   
*:          11603:CC1(C)CC(=O)N(N1)C2=CC=CC=C2                                                                                                                                                                                        :      5.2999:      9.3870:      9.7057:     -0.3187:      0.0000:    YES   
*:          11611:S=C(CC1=CN=CC=C1)N2CCOCC2                                                                                                                                                                                           :      2.8757:     10.6480:      7.0257:      3.6223:      0.0001:    YES   
*:          11678:O[CH]1CCCC[CH]1N2C=NC3=C(O)N=CN=C23                                                                                                                                                                                 :      8.8088:     16.5330:     13.5850:      2.9480:      0.0001:    YES   
*:          11683:CCN1C[CH](O)C2=CC(=NNC(N)=O)C(=O)C=C12                                                                                                                                                                              :     12.0963:     18.8010:     17.2193:      1.5817:      0.0001:    YES   
*:          11699:NNC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                   :     10.1227:     14.0000:     15.0375:     -1.0375:      0.0001:    YES   
*:          11704:CCC(=CCO)C1=CC=CC=C1                                                                                                                                                                                                :      1.4690:      6.4830:      5.4705:      1.0125:      0.0000:    YES   
*:          11711:COC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                               :      0.9392:      3.5200:      4.8848:     -1.3648:      0.0000:    YES   
*:          11725:CC(C)COC(=O)C1=CC=CC=C1                                                                                                                                                                                             :      1.3914:      4.0900:      5.3847:     -1.2947:      0.0000:    YES   
*:          11734:COC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                           :      1.8432:      4.1710:      5.8843:     -1.7133:      0.0000:    YES   
*:          11737:COC1=CC=C(C[CH](C)C=O)C=C1                                                                                                                                                                                          :      1.1661:      6.2430:      5.1356:      1.1074:      0.0000:    YES   
*:          11763:COC(=O)[CH](C)CSC1=CC=CC=C1                                                                                                                                                                                         :      2.4701:      6.1810:      6.5772:     -0.3962:      0.0000:    YES   
*:          11776:CCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                         :      3.9662:      5.4100:      8.2313:     -2.8213:      0.0000:    YES   
*:          11780:CCOC(=O)C1=CC=CC(=C1)OCC                                                                                                                                                                                            :      3.5541:      5.4410:      7.7757:     -2.3347:      0.0000:    YES   
*:          11787:COC1=C(O)C=CC(=C1)CCC(C)=O                                                                                                                                                                                          :      3.6684:     10.4850:      7.9020:      2.5830:      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   
*:          11850:CCCC(=O)N(C)C1=CC=CC=C1                                                                                                                                                                                             :      2.9829:      6.6520:      7.1442:     -0.4922:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                         :      4.5907:      8.5700:      8.9217:     -0.3517:      0.0000:    YES   
*:          11887:CC(C)(C)OC(=S)NC1=CC=CC=C1                                                                                                                                                                                          :      2.6711:      5.8360:      6.7995:     -0.9635:      0.0000:    YES   
*:          11896:CCOC(=O)C(C#N)=C1CCCCC1                                                                                                                                                                                             :      3.1811:      6.1590:      7.3633:     -1.2043:      0.0001:    YES   
*:          11903:COC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                             :      5.0041:      8.6400:      9.3787:     -0.7387:      0.0000:    YES   
*:          11910:CN(C)C(=O)OC1=C(C)C=C(C)C=C1                                                                                                                                                                                        :      4.7969:      7.0660:      9.1496:     -2.0836:      0.0000:    YES   
*:          11939:COC1=CC=C(C=C1)[CH](C)CC(N)=O                                                                                                                                                                                       :      3.2574:     10.0260:      7.4476:      2.5784:      0.0000:    YES   
*:          11945:C[CH](O)C(=O)N(CCO)C1=CC=CC=C1                                                                                                                                                                                      :      6.8919:      8.8960:     11.4658:     -2.5698:      0.0000:    YES   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                       :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11951:CCOC(=O)[CH](N)CC1=CC=C(O)C=C1                                                                                                                                                                                      :      6.0897:     11.2730:     10.5788:      0.6942:      0.0000:    YES   
*:          11958:COC1=C(OC)C=C(CCNC=O)C=C1                                                                                                                                                                                           :      5.7825:     10.9000:     10.2393:      0.6607:      0.0000:    YES   
*:          11960:CN(C)CC1=C(O)C(=CC(=C1)C)C(O)=O                                                                                                                                                                                     :      8.1360:     11.0670:     12.8411:     -1.7741:      0.0000:    YES   
*:          11998:CCCN1N=NN(CC2=CC=CC=C2)C1=N                                                                                                                                                                                         :      6.2474:     10.5560:     10.7532:     -0.1972:      0.0001:    YES   
*:          12010:OCCNC1=C2N=CN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                   :     10.4091:     18.7380:     15.3541:      3.3839:      0.0001:    YES   
*:          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   
*:          12039:NC1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                              :      4.0406:      7.5060:      8.3135:     -0.8075:      0.0000:    YES   
*:          12053:CC(C)NCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                   :      3.5254:      7.9070:      7.7440:      0.1630:      0.0000:    YES   
*:          12054:CC[CH]1[CH](COC1=O)CC2=CN=CN2C                                                                                                                                                                                      :      5.4393:      6.5410:      9.8598:     -3.3188:      0.0000:    YES   
*:          12055:CCOC(=O)C(C#N)=C1CCN(C)CC1                                                                                                                                                                                          :      5.6701:      9.7100:     10.1149:     -0.4049:      0.0001:    YES   
*:          12071:NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2                                                                                                                                                                                     :      6.7457:      9.1300:     11.3040:     -2.1740:      0.0001:    YES   
*:          12098:NNC(=O)CC(CC(=O)NN)C1=CC=CC=C1                                                                                                                                                                                      :      9.6056:     17.1750:     14.4659:      2.7091:      0.0000:    YES   
*:          12124:CCC(C)(C)C1=CC=C(O)C=C1                                                                                                                                                                                             :      2.1334:      5.7170:      6.2051:     -0.4881:      0.0000:    YES   
*:          12133:COC1=CC(=C(C=C1)C(C)C)C                                                                                                                                                                                             :      0.6081:      3.1650:      4.5188:     -1.3538:      0.0000:    YES   
*:          12149:CC(C)OC1=CC=C(CCO)C=C1                                                                                                                                                                                              :      2.6095:      7.5210:      6.7314:      0.7896:      0.0000:    YES   
*:          12164:CC1=CC(=C(C)C=C1)OC[CH](O)CO                                                                                                                                                                                        :      4.7483:      9.0390:      9.0960:     -0.0570:      0.0000:    YES   
*:          12192:CC(C)CCNC1=CC=CC=C1                                                                                                                                                                                                 :      2.4502:      4.8860:      6.5553:     -1.6693:      0.0000:    YES   
*:          12202:CCC[CH](C)CC1=CC=CN=C1                                                                                                                                                                                              :      0.5800:      4.4930:      4.4877:      0.0053:      0.0000:    YES   
*:          12205:CC(C)(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                        :      7.4347:     12.6250:     12.0658:      0.5592:      0.0000:    YES   
*:          12238:C[N+](C)(C)CC(=O)C1=CC(=C(O)C=C1)O                                                                                                                                                                                  :     12.1936:     23.1200:     17.3269:      5.7931:      0.0000:    YES   
*:          12256:CC1=C(CN2CCCCC2)C(=NC(=N1)S)O                                                                                                                                                                                       :      6.1591:     12.1460:     10.6556:      1.4904:      0.0001:    YES   
*:          12263:CCCCNC1=C2N=CN(CC)C2=NC=N1                                                                                                                                                                                          :      7.9167:     10.9910:     12.5986:     -1.6076:      0.0001:    YES   
*:          12265:CCCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                          :      7.6702:     11.0000:     12.3261:     -1.3261:      0.0001:    YES   
*:          12268:CCCCCN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                          :      7.6702:     11.0160:     12.3261:     -1.3101:      0.0001:    YES   
*:          12298:CN(C)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                             :      5.1640:     10.6230:      9.5555:      1.0675:      0.0000:    YES   
*:          12328:CCN(CC)C1=C2CCCC2=NC(=N1)N                                                                                                                                                                                          :      6.5249:      7.1360:     11.0600:     -3.9240:      0.0001:    YES   
*:          12329:CN(C)CCN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                                        :     10.5667:     13.9470:     15.5284:     -1.5814:      0.0000:    YES   
*:          12351:CC(C)=CCCC(C)=CCOC=O                                                                                                                                                                                                :      0.1374:      2.4800:      3.9984:     -1.5184:      0.0000:    YES   
*:          12421:CN(N=O)[C]1(C)[CH]2CC[CH](C2)C1(C)C                                                                                                                                                                                 :      3.7935:      5.2910:      8.0403:     -2.7493:      0.0001:    YES   
*:          12428:CCC[C]1(CCC(C)C)NC(=O)NC1=O                                                                                                                                                                                         :      5.6840:      7.8210:     10.1303:     -2.3093:      0.0000:    YES   
*:          12432:CC(=O)N(CCCN1CCOCC1)C(C)=O                                                                                                                                                                                          :      5.4237:     12.1220:      9.8426:      2.2794:      0.0000:    YES   
*:          12434:CCOC(=O)N1CCN([CH](C)C1)C(=O)OCC                                                                                                                                                                                    :      7.7674:      8.9710:     12.4336:     -3.4626:      0.0000:    YES   
*:          12440:C1CCC(CC1)CCCCC2=NN=NN2                                                                                                                                                                                             :      3.0927:      5.4190:      7.2656:     -1.8466:      0.0000:    YES   
*:          12443:CO[CH]1C[CH]2CC[C]1(C)C2(C)C                                                                                                                                                                                        :     -0.0075:      2.6680:      3.8382:     -1.1702:      0.0000:    YES   
*:          12451:CC(C)CC(C)=CCCC(C)=O                                                                                                                                                                                                :     -0.7906:      3.3050:      2.9724:      0.3326:      0.0000:    YES   
*:          12462:C[CH]1C[CH](C)OC2(CCCCC2)O1                                                                                                                                                                                         :      2.1375:      4.0230:      6.2096:     -2.1866:      0.0000:    YES   
*:          12472:CCC[CH](C)C(=O)OC1CCCC1                                                                                                                                                                                             :      1.1250:      3.1270:      5.0902:     -1.9632:      0.0000:    YES   
*:          12486:CCCCCCCC(=O)OCC=C                                                                                                                                                                                                   :      1.6068:      2.9000:      5.6229:     -2.7229:      0.0000:    YES   
*:          12507:CCCCC(CC)(CC(O)=O)CC(O)=O                                                                                                                                                                                           :      5.3601:     10.4060:      9.7723:      0.6337:      0.0000:    YES   
*:          12511:CCOC(=O)CC1(C)OCC(C)(C)CO1                                                                                                                                                                                          :      2.7614:      6.5360:      6.8993:     -0.3633:      0.0000:    YES   
*:          12517:CCCCOC(=O)CC(=O)OCCCC                                                                                                                                                                                               :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12535:CC(C)C(C#N)(C(C)C)C(C)C                                                                                                                                                                                             :      0.9054:      3.4080:      4.8475:     -1.4395:      0.0001:    YES   
*:          12544:OCCN1CCCC12CCCCC2                                                                                                                                                                                                   :      2.1030:      8.6020:      6.1714:      2.4306:      0.0000:    YES   
*:          12545:CN[CH]1[CH](O)[C]2(C)CC[CH]1C2(C)C                                                                                                                                                                                  :      3.2838:      8.8210:      7.4768:      1.3442:      0.0001:    YES   
*:          12555:CN(C)C[CH]1CCCCC12OCCO2                                                                                                                                                                                             :      3.3624:      7.5730:      7.5637:      0.0093:      0.0001:    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   
*:          12592:CCCCCCC[C](C)(NC(N)=O)C(O)=O                                                                                                                                                                                        :      7.2903:     11.9390:     11.9062:      0.0328:      0.0000:    YES   
*:          12624:CCCC[CH](CC)C(=O)OCCC                                                                                                                                                                                               :      1.1309:      2.7720:      5.0967:     -2.3247:      0.0000:    YES   
*:          12632:CCC(CC)OC(=O)C(CC)CC                                                                                                                                                                                                :      1.2106:      2.7720:      5.1849:     -2.4129:      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   
*:          12655:CCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                               :      0.9073:      3.6680:      4.8496:     -1.1816:      0.0000:    YES   
*:          12669:CCCCCC(=O)OCC[CH](C)OC                                                                                                                                                                                              :      2.6962:      4.8270:      6.8272:     -2.0002:      0.0000:    YES   
*:          12691:CCN(CC)CCC1CCCC1                                                                                                                                                                                                    :      0.9815:      3.8100:      4.9316:     -1.1216:      0.0000:    YES   
*:          12714:CCN(CC)CCOC(=O)N(CC)CC                                                                                                                                                                                              :      4.9649:      9.4090:      9.3354:      0.0736:      0.0000:    YES   
*:          12729:CC(C)SC(C[CH](O)[CH](O)CO)SC(C)C                                                                                                                                                                                    :      5.7975:     11.4030:     10.2558:      1.1472:      0.0001:    YES   
*:          12741:CCCCN(CCCC)CCCO                                                                                                                                                                                                     :      1.7504:      7.8890:      5.7817:      2.1073:      0.0000:    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   
*:          12828:SC1=C2N=C(NC3=CC=CC=C3)SC2=NC=N1                                                                                                                                                                                    :      8.0375:     12.8270:     12.7322:      0.0948:      0.0001:    YES   
*:          12840:CC1=CC(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                         :      2.9952:      8.5100:      7.1578:      1.3522:      0.0000:    YES   
*:          12858:OC(=O)C1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                               :      6.0935:     11.5640:     10.5830:      0.9810:      0.0001:    YES   
*:          12878:NC(=O)C1=CC2=C(C=CC=C2)C=C1O                                                                                                                                                                                        :      5.3764:     10.5480:      9.7903:      0.7577:      0.0000:    YES   
*:          12887:O=C1N(C[CH]2CO2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                   :      5.3833:     10.3130:      9.7979:      0.5151:      0.0001:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                                      :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12940:C1CC2=C3C1=CC=CC3=CC=C2                                                                                                                                                                                             :      1.8710:      3.5500:      5.9149:     -2.3649:      0.0000:    YES   
*:          12982:OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                               :      6.9772:     11.1630:     11.5601:     -0.3971:      0.0001:    YES   
*:          13013:OC1=C2C=NN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                    :      7.2926:     13.4560:     11.9087:      1.5473:      0.0001:    YES   
*:          13015:CC1=CC=C(OC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                    :      8.6237:     10.3600:     13.3802:     -3.0202:      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   
*:          13046:CSC1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                    :      7.8202:     12.0870:     12.4920:     -0.4050:      0.0001:    YES   
*:          13047:C(SC1=C2N=CNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                    :      7.9059:     10.7400:     12.5867:     -1.8467:      0.0001:    YES   
*:          13111:CC(=O)C1=C2OC(=O)C=C(C)C2=CC=C1O                                                                                                                                                                                    :      5.3047:      8.5850:      9.7110:     -1.1260:      0.0000:    YES   
*:          13112:CCOC(=O)C1=C(O)C2=CC=CC=C2C1=O                                                                                                                                                                                      :      6.1235:     12.2170:     10.6163:      1.6007:      0.0000:    YES   
*:          13113:OC(=O)C(=CC=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                     :      5.5758:     13.1170:     10.0108:      3.1062:      0.0000:    YES   
*:          13131:CC1=C(N=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      1.9637:      6.2230:      6.0174:      0.2056:      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   
*:          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   
*:          13215:O=C(NC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                                                                       :      6.9296:     12.8390:     11.5074:      1.3316:      0.0000:    YES   
*:          13218:CC1=CC(=NNC(N)=S)C2=C(C=CC=C2)C1=O                                                                                                                                                                                  :      5.9021:     10.5730:     10.3715:      0.2015:      0.0001:    YES   
*:          13237:NC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                :     15.2788:     20.9470:     20.7377:      0.2093:      0.0001:    YES   
*:          13257:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)O                                                                                                                                                                                 :     10.9338:     13.3510:     15.9341:     -2.5831:      0.0001:    YES   
*:          13269:CC1=CC2=C(C=CC=C2)C=C1C                                                                                                                                                                                             :      1.1664:      3.1930:      5.1360:     -1.9430:      0.0000:    YES   
*:          13285:CC1=NC(=NC(=C1)C)C2=CC=CC=C2                                                                                                                                                                                        :      3.6259:      6.5640:      7.8551:     -1.2911:      0.0000:    YES   
*:          13290:NC1=CC=C(C=C1)S(=O)C2=CC=C(N)C=C2                                                                                                                                                                                   :      6.4210:     15.6070:     10.9451:      4.6619:      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   
*:          13317:CCOC1=CC=C(C=C1)C=C2NC(=S)NC2=O                                                                                                                                                                                     :      5.5992:     10.5390:     10.0366:      0.5024:      0.0001:    YES   
*:          13327:CCOC(=O)C1=NN(C=C1O)C2=CC=CC=C2                                                                                                                                                                                     :      6.8942:     13.9240:     11.4683:      2.4557:      0.0000:    YES   
*:          13353:CCOC(=O)C1=C2N=C(O)C(=C2N=C1O)C(=O)OCC                                                                                                                                                                              :     10.5954:     14.6740:     15.5601:     -0.8861:      0.0001:    YES   
*:          13361:COC(=O)C1=C(NC(C)=O)C=C(C(=O)OC)C(=C1)[N+]([O-])=O                                                                                                                                                                  :      9.3549:     14.9960:     14.1887:      0.8073:      0.0001:    YES   
*:          13378:NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1                                                                                                                                                                         :     10.0189:     19.3540:     14.9227:      4.4313:      0.0001:    YES   
*:          13386:NNC1=C2N(CC3=CC=CC=C3)C=NC2=NC=N1                                                                                                                                                                                   :     10.3959:     15.2970:     15.3395:     -0.0425:      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   
*:          13436:CC(=O)OC1=CC(=CC(=C1)OC(C)=O)OC(C)=O                                                                                                                                                                                :      7.7023:      8.0280:     12.3617:     -4.3337:      0.0000:    YES   
*:          13469:CC1=CC2=C(C(=C1)C)C(=CN2)CC(O)=O                                                                                                                                                                                    :      6.0372:     11.0530:     10.5208:      0.5322:      0.0000:    YES   
*:          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   
*:          13505:COC1=CC=C(C=C1)N2N=C(C)C=C(N)C2=O                                                                                                                                                                                   :      6.3773:     10.8480:     10.8968:     -0.0488:      0.0000:    YES   
*:          13526:CC(C)[CH]1C=CC2=C1C=CC=C2                                                                                                                                                                                           :      0.1861:      2.4310:      4.0523:     -1.6213:      0.0000:    YES   
*:          13533:CC1=CC(=C2N=C(C)C(=NC2=C1)C)C                                                                                                                                                                                       :      2.9073:      6.3740:      7.0606:     -0.6866:      0.0000:    YES   
*:          13548:CCOC1=CC=C(C=C1)C2=NNC(=O)CC2                                                                                                                                                                                       :      5.3639:      9.9550:      9.7765:      0.1785:      0.0000:    YES   
*:          13564:CCOC(=O)CCN1C(=N)OC2=C1C=CC=C2                                                                                                                                                                                      :      6.5229:      9.6740:     11.0578:     -1.3838:      0.0000:    YES   
*:          13573:CCOC(=O)C1=CC=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                                 :      9.5463:     12.0560:     14.4002:     -2.3442:      0.0001:    YES   
*:          13607:CCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                                :     12.1476:     14.9710:     17.2760:     -2.3050:      0.0001:    YES   
*:          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   
*:          13642:O[CH]1CCC[CH]1SC(=O)C2=CC=CC=C2                                                                                                                                                                                     :      2.7714:      9.2080:      6.9103:      2.2977:      0.0001:    YES   
*:          13667:CCOC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                            :      3.1484:      4.3150:      7.3271:     -3.0121:      0.0000:    YES   
*:          13669:CCOC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                          :      2.5675:      7.3850:      6.6850:      0.7000:      0.0000:    YES   
*:          13717:COC1=C(OC)C(=CC(=C1)CC(=O)C(O)=O)OC                                                                                                                                                                                 :      8.7477:     13.4390:     13.5174:     -0.0784:      0.0000:    YES   
*:          13732:O=C(N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                            :      2.0942:      7.9590:      6.1617:      1.7973:      0.0000:    YES   
*:          13733:CN(C)C[CH]1CC2=C(C=CC=C2)C1=O                                                                                                                                                                                       :      3.3915:      8.5030:      7.5959:      0.9071:      0.0000:    YES   
*:          13740:S=C(CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                                                           :      1.5488:      7.7640:      5.5587:      2.2053:      0.0000:    YES   
*:          13742:O=C(NC1=CC=CC=C1)OC2CCCC2                                                                                                                                                                                           :      4.9393:      7.5240:      9.3071:     -1.7831:      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   
*:          13801:CC[C](SCC(N)=O)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                  :      7.0210:     15.9000:     11.6084:      4.2916:      0.0001:    YES   
*:          13820:CCCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                :      2.8316:      6.3720:      6.9769:     -0.6049:      0.0000:    YES   
*:          13846:CCC(CN)(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                         :      4.4104:      7.4670:      8.7224:     -1.2554:      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   
*:          13879:CCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                    :      9.4582:     10.8180:     14.3029:     -3.4849:      0.0001:    YES   
*:          13889:CN(C)CC1=C(C)NC2=C1C=CC=C2                                                                                                                                                                                          :      5.5209:      9.2720:      9.9500:     -0.6780:      0.0000:    YES   
*:          13897:CN[CH](CO)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                        :      7.3720:     13.8480:     11.9965:      1.8515:      0.0000:    YES   
*:          13898:OCCN1CCN=C1CC2=CC=CC=C2                                                                                                                                                                                             :      4.2034:     11.2580:      8.4935:      2.7645:      0.0000:    YES   
*:          13902:CC1=CC(=C(C(=C1)C)C(=O)CSC(N)=N)C                                                                                                                                                                                   :      5.5720:     12.3630:     10.0065:      2.3565:      0.0000:    YES   
*:          13906:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                    :      5.2802:     12.5540:      9.6840:      2.8700:      0.0001:    YES   
*:          13929:CC1=CC=C2N=C(NC2=C1)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                         :     12.2495:     14.7280:     17.3887:     -2.6607:      0.0001:    YES   
*:          13944:OC(=O)C=CC(=O)NCCCCNC(=O)C=CC(O)=O                                                                                                                                                                                  :     11.9274:     21.7330:     17.0326:      4.7004:      0.0000:    YES   
*:          13983:C[CH](CC1=C(C)C=C(C)C=C1)C=O                                                                                                                                                                                        :      0.0793:      4.9280:      3.9341:      0.9939:      0.0000:    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   
*:          14017:CC1=CC=CC(=C1)OC[CH]2CCCO2                                                                                                                                                                                          :      2.7348:      6.2720:      6.8699:     -0.5979:      0.0000:    YES   
*:          14019:CCCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                            :      1.2453:      4.0480:      5.2233:     -1.1753:      0.0000:    YES   
*:          14026:CCC1=CC=C(CCCC(O)=O)C=C1                                                                                                                                                                                            :      3.1953:      6.9430:      7.3790:     -0.4360:      0.0000:    YES   
*:          14035:CC1=CC(=C(CCC(O)=O)C(=C1)C)C                                                                                                                                                                                        :      3.7630:      7.1030:      8.0066:     -0.9036:      0.0000:    YES   
*:          14037:CC(C)CC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                          :      2.1619:      3.7770:      6.2365:     -2.4595:      0.0000:    YES   
*:          14066:CC(C)CCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                         :      3.7272:      4.8510:      7.9671:     -3.1161:      0.0000:    YES   
*:          14077:CCCOC(=O)[CH](O)CC1=CC=CC=C1                                                                                                                                                                                        :      3.8202:      5.2870:      8.0699:     -2.7829:      0.0000:    YES   
*:          14111:CCOC(=O)C1=C(OC)C=C(C)C=C1OC                                                                                                                                                                                        :      3.9041:      6.7500:      8.1626:     -1.4126:      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   
*:          14126:COCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                         :      3.9913:      8.3060:      8.2590:      0.0470:      0.0000:    YES   
*:          14141:O[CH](CN1CCCC1)C2=CC=CC=C2                                                                                                                                                                                          :      3.6268:      9.9550:      7.8561:      2.0989:      0.0000:    YES   
*:          14180:CC(C)OC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                      :      4.3783:      7.1670:      8.6868:     -1.5198:      0.0000:    YES   
*:          14197:CC[C]1([CH](C)CC=C)C(=O)NC=CC1=O                                                                                                                                                                                    :      3.5836:     10.4840:      7.8083:      2.6757:      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   
*:          14207:CC(C)(CCC(O)=O)C1=CC=C(N)C=C1                                                                                                                                                                                       :      5.4330:     10.3140:      9.8529:      0.4611:      0.0000:    YES   
*:          14223:OCCN(CCO)C(=O)CC1=CC=CC=C1                                                                                                                                                                                          :      5.5308:     13.9870:      9.9610:      4.0260:      0.0000:    YES   
*:          14227:CCN(CCO)[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                     :      7.2842:     13.5500:     11.8994:      1.6506:      0.0000:    YES   
*:          14231:CCOC(=O)[CH](N)CC1=CC=C(OC)C=C1                                                                                                                                                                                     :      4.9686:      8.5190:      9.3395:     -0.8205:      0.0000:    YES   
*:          14239:CCCCCS(=O)(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                  :      8.6755:     10.1370:     13.4376:     -3.3006:      0.0001:    YES   
*:          14249:OC[CH](O)[CH](O)[CH](O)CN=CC1=C(O)C=CC=C1                                                                                                                                                                           :     11.5313:     15.6460:     16.5948:     -0.9488:      0.0001:    YES   
*:          14333:CCC[CH](C)C1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                                                  :      7.2015:     12.0780:     11.8080:      0.2700:      0.0000:    YES   
*:          14367:CC(C)COC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                               :     10.0726:     11.3050:     14.9820:     -3.6770:      0.0001:    YES   
*:          14375:CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](N)[CH]3O)C2=NC=N1                                                                                                                                                                 :     14.9239:     22.8510:     20.3454:      2.5056:      0.0002:    YES   
*:          14379:CC(C)C1=C(O)C(=CC=C1)C(C)C                                                                                                                                                                                          :      2.3537:      5.6740:      6.4485:     -0.7745:      0.0000:    YES   
*:          14408:CCOC(CC1=CC=CC=C1)OCC                                                                                                                                                                                               :      2.0572:      5.0200:      6.1209:     -1.1009:      0.0000:    YES   
*:          14432:OC(=O)[CH](CC[CH](CC=C)C(O)=O)CC=C                                                                                                                                                                                  :      4.5212:     10.5380:      8.8449:      1.6931:      0.0000:    YES   
*:          14481:CCCCNC[CH](O)C1=CC=CC=C1                                                                                                                                                                                            :      4.7064:      9.8150:      9.0495:      0.7655:      0.0000:    YES   
*:          14529:CCCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                        :      8.1310:      8.8100:     12.8355:     -4.0255:      0.0001:    YES   
*:          14535:CC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                       :      7.6072:     16.5420:     12.2565:      4.2855:      0.0000:    YES   
*:          14586:CC(C)[CH]1CC[CH](C)C[C]1(O)C#C                                                                                                                                                                                      :      1.2039:      5.4790:      5.1774:      0.3016:      0.0001:    YES   
*:          14601:C[CH](CCC=C(C)C)CC=CC(O)=O                                                                                                                                                                                          :      1.6576:      5.3440:      5.6791:     -0.3351:      0.0000:    YES   
*:          14614:CC(=O)OCC1CCC(CC1)COC(C)=O                                                                                                                                                                                          :      2.6792:      5.8730:      6.8085:     -0.9355:      0.0000:    YES   
*:          14615:CCOC(=O)C([CH](C)C=CC)C(=O)OCC                                                                                                                                                                                      :      3.2324:      5.5730:      7.4201:     -1.8471:      0.0000:    YES   
*:          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   
*:          14653:CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O                                                                                                                                                                                      :      6.5763:     11.9390:     11.1168:      0.8222:      0.0000:    YES   
*:          14656:CCOC(=O)O[CH](C)CNC(=O)[CH](C)OC(=O)OCC                                                                                                                                                                             :     11.0974:     10.2930:     16.1150:     -5.8220:      0.0000:    YES   
*:          14657:CC1=CSC=[N+]1CCC2CCCCC2                                                                                                                                                                                             :      7.8966:      9.5390:     12.5765:     -3.0375:      0.0000:    YES   
*:          14661:CCCCNC1=NC(=NC2=C1N=NN2CCCC)N                                                                                                                                                                                       :     10.1506:     11.0440:     15.0683:     -4.0243:      0.0001:    YES   
*:          14671:CCN(CC)C(=O)C1CCN(CC1)C(C)=O                                                                                                                                                                                        :      5.5599:      9.9430:      9.9932:     -0.0502:      0.0000:    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   
*:          14744:CCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                              :      1.2416:      3.9000:      5.2192:     -1.3192:      0.0000:    YES   
*:          14751:CCOC(=O)[CH](C(C)C)C(=O)CC(C)C                                                                                                                                                                                      :      1.3294:      6.0670:      5.3162:      0.7508:      0.0000:    YES   
*:          14757:CCCCCCC(=O)OC[CH]1CCCO1                                                                                                                                                                                             :      1.7842:      5.9590:      5.8190:      0.1400:      0.0000:    YES   
*:          14761:CC(C)[CH]1CC[CH](C)C[CH]1OCC(O)=O                                                                                                                                                                                   :      2.0740:      6.5920:      6.1393:      0.4527:      0.0000:    YES   
*:          14792:CCCCC(C)(C)[CH](C#C)N(C)C                                                                                                                                                                                           :      0.9197:      4.2370:      4.8632:     -0.6262:      0.0001:    YES   
*:          14797:CCCC#CCN(CCC)CCC                                                                                                                                                                                                    :      1.2533:      4.5350:      5.2321:     -0.6971:      0.0001:    YES   
*:          14810:CN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                           :      4.2094:      7.8570:      8.5001:     -0.6431:      0.0000:    YES   
*:          14819:CCCCCC[C](C)(CC(N)=O)CC(O)=O                                                                                                                                                                                        :      4.5969:     11.9710:      8.9285:      3.0425:      0.0000:    YES   
*:          14824:CCCCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                       :     11.2545:     18.5610:     16.2887:      2.2723:      0.0001:    YES   
*:          14831:C[CH](CCNCCC#N)CC(C)(C)C                                                                                                                                                                                            :      3.6511:      7.0540:      7.8829:     -0.8289:      0.0001:    YES   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                                                              :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14867:CC(C)(C)C[C](C)(C(O)=O)C(C)(C)C                                                                                                                                                                                     :      2.0651:      5.0310:      6.1296:     -1.0986:      0.0000:    YES   
*:          14873:CCCCCC[C]1(C)OCC[CH](C)O1                                                                                                                                                                                           :      1.2251:      3.5440:      5.2008:     -1.6568:      0.0000:    YES   
*:          14902:CCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                :     -0.1040:      3.5440:      3.7315:     -0.1875:      0.0000:    YES   
*:          14920:COC(OC)[CH](O)[CH](C)CCC=C(C)C                                                                                                                                                                                      :      3.1629:      7.6090:      7.3432:      0.2658:      0.0000:    YES   
*:          14933:CCCCCCCC(=O)N(CC)CC                                                                                                                                                                                                 :      1.7396:      6.2840:      5.7697:      0.5143:      0.0000:    YES   
*:          14937:CCCCCCCC(=O)NCCCC                                                                                                                                                                                                   :      2.1636:      6.5020:      6.2384:      0.2636:      0.0000:    YES   
*:          14945:CCCCCCCCCC[CH](N)C(O)=O                                                                                                                                                                                             :      3.3394:      7.7190:      7.5384:      0.1806:      0.0000:    YES   
*:          14955:CCCCCCCCCCCN1N=NNC1=N                                                                                                                                                                                               :      4.8760:      8.8210:      9.2371:     -0.4161:      0.0000:    YES   
*:          14980:CCCCCC(O)(CCC)CCC                                                                                                                                                                                                   :      0.9485:      4.0160:      4.8951:     -0.8791:      0.0000:    YES   
*:          14984:CCC(CC)(CC)[CH](O)CC(C)C                                                                                                                                                                                            :      0.8662:      4.0160:      4.8041:     -0.7881:      0.0000:    YES   
*:          14987:CCCCCC[CH](C)[CH](CC)CO                                                                                                                                                                                             :     -1.1051:      4.0160:      2.6248:      1.3912:      0.0000:    YES   
*:          15000:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                               :     15.7241:     17.0280:     21.2300:     -4.2020:      0.0001:    YES   
*:          15030:CCCCCCCCCC[N+](C)(C)N                                                                                                                                                                                               :      6.4427:     14.1920:     10.9691:      3.2229:      0.0000:    YES   
*:          15040:[N-]=[N+]=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                               :      3.5842:      5.4930:      7.8090:     -2.3160:      0.0001:    YES   
*:          15070:[O-][N+](=O)C1=CC(=C(OC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                   :      7.7745:     11.1400:     12.4415:     -1.3015:      0.0001:    YES   
*:          15114:OC(=O)C1=C(SC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                               :      9.6096:     15.0430:     14.4703:      0.5727:      0.0001:    YES   
*:          15143:O=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                         :      2.7620:      8.5950:      6.9000:      1.6950:      0.0000:    YES   
*:          15166:CC(=O)OC1=CC=C(C=C1)N2C(=O)C=CC2=O                                                                                                                                                                                  :      7.2819:      9.4070:     11.8969:     -2.4899:      0.0000:    YES   
*:          15178:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                                                                                       :      8.0890:     15.2020:     12.7891:      2.4129:      0.0001:    YES   
*:          15204:N#C[CH](C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                     :      2.9775:      9.5830:      7.1382:      2.4448:      0.0001:    YES   
*:          15215:OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                   :      5.3046:      9.5290:      9.7110:     -0.1820:      0.0000:    YES   
*:          15216:NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                                          :      5.6978:      9.6330:     10.1456:     -0.5126:      0.0001:    YES   
*:          15221:[O-][N+](=O)C1=CC=CC(=C1)C=CC2=CC=NC=C2                                                                                                                                                                             :      4.3706:      9.1940:      8.6783:      0.5157:      0.0001:    YES   
*:          15224:NNC(=O)C1=C2OC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                   :      9.0757:     14.2720:     13.8799:      0.3921:      0.0001:    YES   
*:          15256:[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)N=O)C=C1                                                                                                                                                                    :     11.0662:     14.3380:     16.0805:     -1.7425:      0.0001:    YES   
*:          15274:C1C2=CC=CC=C2OC3=C1C=CC=C3                                                                                                                                                                                          :      2.8732:      4.3210:      7.0229:     -2.7019:      0.0000:    YES   
*:          15293:O=C(C=CC1=CC=CO1)C=CC2=CC=CO2                                                                                                                                                                                       :      3.0087:      7.5610:      7.1727:      0.3883:      0.0000:    YES   
*:          15294:OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                     :      4.5944:      5.7750:      8.9257:     -3.1507:      0.0000:    YES   
*:          15298:OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                                                                                                                                                   :      5.1984:     10.5770:      9.5935:      0.9835:      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   
*:          15339:ON=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      3.0448:      7.5410:      7.2126:      0.3284:      0.0001:    YES   
*:          15343:OC1=CC=C(C=C1)C=NC2=CC=CC=C2                                                                                                                                                                                        :      3.2255:      7.9910:      7.4124:      0.5786:      0.0000:    YES   
*:          15349:OC1=CC=CC(=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                     :      5.4290:     11.9710:      9.8484:      2.1226:      0.0000:    YES   
*:          15359:OC(=O)CC1=CC(=NC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      4.2971:     11.3530:      8.5971:      2.7559:      0.0000:    YES   
*:          15381:S=C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      2.4942:      6.6660:      6.6039:      0.0621:      0.0001:    YES   
*:          15398:NC(=S)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                              :      8.3753:     13.7990:     13.1057:      0.6933:      0.0001:    YES   
*:          15399:OC1=C(C=CC=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                :      6.6453:     13.4270:     11.1931:      2.2339:      0.0001:    YES   
*:          15403:NC(=S)NN=C1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                    :      5.2426:      8.7900:      9.6424:     -0.8524:      0.0001:    YES   
*:          15415:N(C=NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      3.9776:      7.1600:      8.2438:     -1.0838:      0.0000:    YES   
*:          15451:COC1=CC(=C(NC2=CC=CC=C2)C=C1)[N+]([O-])=O                                                                                                                                                                           :      5.5602:      8.2710:      9.9934:     -1.7224:      0.0001:    YES   
*:          15467:CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC                                                                                                                                                                    :      9.3312:     12.7450:     14.1624:     -1.4174:      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   
*:          15563:C(CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                          :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15583:CN1COC2=C(C1)C=CC3=C2C=CC=C3                                                                                                                                                                                        :      4.3862:      6.9470:      8.6956:     -1.7486:      0.0001:    YES   
*:          15590:O[CH](CN1C=CC=CC1=O)C2=CC=CC=C2                                                                                                                                                                                     :      5.4346:     13.0100:      9.8546:      3.1554:      0.0000:    YES   
*:          15608:OC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)O                                                                                                                                                                               :     11.7178:     18.5640:     16.8009:      1.7631:      0.0000:    YES   
*:          15610:O=C(COC1=CC=CC=C1)NCC2=CC=CO2                                                                                                                                                                                       :      5.1203:     10.2180:      9.5072:      0.7108:      0.0000:    YES   
*:          15617:CCOC(=O)C1=CN=C2C=CC(=CC2=C1O)OC                                                                                                                                                                                    :      7.5734:     10.3410:     12.2191:     -1.8781:      0.0000:    YES   
*:          15659:CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                 :      8.8725:     13.9470:     13.6553:      0.2917:      0.0001:    YES   
*:          15668:CN(C)C1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                 :      9.1190:     13.9390:     13.9279:      0.0111:      0.0001:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15709:CN1C(=O)N[C](C2CC2)(C1=O)C3=CC=CC=C3                                                                                                                                                                                :      7.8733:      9.5420:     12.5506:     -3.0086:      0.0001:    YES   
*:          15714:O=C(CC1=CC=C(C=C1)C(=O)N2CC2)N3CC3                                                                                                                                                                                  :      6.6729:     11.5750:     11.2236:      0.3514:      0.0001:    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   
*:          15814:CNCC1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                          :      5.2373:      8.1100:      9.6365:     -1.5265:      0.0000:    YES   
*:          15831:O[CH]1CCC[CH]1OC(=S)NC(=O)C2=CC=CC=C2                                                                                                                                                                               :      3.9602:     13.4390:      8.2247:      5.2143:      0.0001:    YES   
*:          15846:CCOC(=O)[CH](CC)N1C(=O)C2=CC=CC=C2S1(=O)=O                                                                                                                                                                          :      7.1126:      9.5230:     11.7098:     -2.1868:      0.0001:    YES   
*:          15857:CCOC1=CC=C(NC(=O)C2=CNC(=N2)C)C=C1                                                                                                                                                                                  :      8.2121:     13.1320:     12.9252:      0.2068:      0.0001:    YES   
*:          15860:CC1=CC(C)(C)NC(=S)N1C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                       :      4.9435:      7.4100:      9.3117:     -1.9017:      0.0001:    YES   
*:          15895:CC1=CC(C)(C)NC(=S)N1C2=CC(=CC=C2)S(O)(=O)=O                                                                                                                                                                         :      8.3978:     11.3360:     13.1305:     -1.7945:      0.0001:    YES   
*:          15917:CCC1=C(NC2=C(C)C=CC=C2)N=C(N)N=C1O                                                                                                                                                                                  :      8.4624:     12.9210:     13.2019:     -0.2809:      0.0001:    YES   
*:          15927:COC1=C(NC(=O)CSC(N)=O)C=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                       :     16.3790:     23.8760:     21.9540:      1.9220:      0.0001:    YES   
*:          15933:CCC1=C(NC2=CC=C(C)C=C2)N=C(N)N=C1S                                                                                                                                                                                  :      7.9557:      8.3620:     12.6418:     -4.2798:      0.0001:    YES   
*:          15975:CCOC(=O)[C]1(C)O[CH]1C2=CC=C(C)C=C2                                                                                                                                                                                 :      3.1248:      6.4980:      7.3011:     -0.8031:      0.0001:    YES   
*:          16041:OC(=O)[CH](N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                     :      3.5767:      9.3460:      7.8007:      1.5453:      0.0001:    YES   
*:          16065:COC1=CC=C(C=CC(=O)NC[CH](C)O)C=C1                                                                                                                                                                                   :      6.2697:     14.6560:     10.7778:      3.8782:      0.0000:    YES   
*:          16086:CSCC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                 :      9.0398:     13.7080:     13.8403:     -0.1323:      0.0001:    YES   
*:          16090:CC1=CC=C(C=C1)S(=O)(=O)N(CCC(O)=O)CCC(O)=O                                                                                                                                                                          :     11.3899:     15.6600:     16.4384:     -0.7784:      0.0001:    YES   
*:          16112:CCCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                   :      9.3122:     10.6970:     14.1415:     -3.4445:      0.0001:    YES   
*:          16136:O[CH]1[CH](CNC2=C1C=CC=C2)N3CCOCC3                                                                                                                                                                                  :      7.2125:     15.4750:     11.8201:      3.6549:      0.0001:    YES   
*:          16152:CCCCOC(=O)[CH]1CCC2=C(C1)C(=NC(=N2)O)O                                                                                                                                                                              :      7.8931:     15.7770:     12.5726:      3.2044:      0.0001:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                          :      4.7853:      6.3640:      9.1368:     -2.7728:      0.0001:    YES   
*:          16172:NC(=N)NCCC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                             :     11.9817:     20.9280:     17.0927:      3.8353:      0.0001:    YES   
*:          16179:O[CH]1CCCC[CH]1CC2=CC=CC=C2                                                                                                                                                                                         :      0.4954:      6.2800:      4.3942:      1.8858:      0.0000:    YES   
*:          16231:CC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                          :      1.9938:      5.2530:      6.0508:     -0.7978:      0.0000:    YES   
*:          16255:CC[CH](CC1=CC=C(OC)C=C1)C(C)=O                                                                                                                                                                                      :      1.5857:      6.2560:      5.5995:      0.6565:      0.0000:    YES   
*:          16266:CCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                       :      3.5014:      5.6270:      7.7175:     -2.0905:      0.0000:    YES   
*:          16272:CCCCOC(=O)[CH](O)C1=CC=C(C)C=C1                                                                                                                                                                                     :      3.6157:      5.2440:      7.8438:     -2.5998:      0.0000:    YES   
*:          16297:CC(=O)OC[CH]1[CH]2C[CH](C=C2)[CH]1COC(C)=O                                                                                                                                                                          :      3.1228:      6.1620:      7.2989:     -1.1369:      0.0001:    YES   
*:          16302:CO[CH](C)CCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                    :      4.0333:      7.2500:      8.3055:     -1.0555:      0.0000:    YES   
*:          16343:CC(C)C(C)(C)C(=O)NC1=CC=CC=C1                                                                                                                                                                                       :      3.1122:      7.5950:      7.2871:      0.3079:      0.0000:    YES   
*:          16345:C[CH](CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                                                         :      2.3200:      7.4490:      6.4113:      1.0377:      0.0000:    YES   
*:          16359:CCOC1=C(C=CC=C1)C(=O)N(CC)CC                                                                                                                                                                                        :      3.7330:      8.8300:      7.9735:      0.8565:      0.0000:    YES   
*:          16374:CCCCN(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                          :      4.6217:      5.8570:      8.9560:     -3.0990:      0.0000:    YES   
*:          16375:CCC(CC)(NC1=CC=CC(=C1)C)C(O)=O                                                                                                                                                                                      :      5.4477:      8.6720:      9.8691:     -1.1971:      0.0000:    YES   
*:          16394:CCCNCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                         :      5.5776:      8.9630:     10.0127:     -1.0497:      0.0000:    YES   
*:          16396:COC1=CC=C(C=C1OC)C(=O)NCC(C)C                                                                                                                                                                                       :      4.7402:     10.4000:      9.0869:      1.3131:      0.0000:    YES   
*:          16404:CCOC(=O)CCC(=O)ON=C(C1CC1)C2CC2                                                                                                                                                                                     :      5.1072:      5.8890:      9.4927:     -3.6037:      0.0001:    YES   
*:          16421:CCCCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                       :      4.7003:      8.2030:      9.0429:     -0.8399:      0.0001:    YES   
*:          16452:CCCCN1N=NC2=C1N=C(N)N=C2NCCC3=CNC=N3                                                                                                                                                                                :     13.8886:     15.5410:     19.2008:     -3.6598:      0.0001:    YES   
*:          16461:OCCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                                                                                           :      5.1914:     11.7960:      9.5858:      2.2102:      0.0000:    YES   
*:          16471:CCN(CC)CC(=O)NC1=CC=C(CO)C=C1                                                                                                                                                                                       :      7.1107:     14.3630:     11.7076:      2.6554:      0.0000:    YES   
*:          16476:CC(C)CNCCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                       :      6.1357:     11.0650:     10.6297:      0.4353:      0.0000:    YES   
*:          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   
*:          16484:CCN(CC)CCOC(=O)C1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                              :      8.1832:     11.5000:     12.8933:     -1.3933:      0.0001:    YES   
*:          16496:CC1=CC(=NC(=N1)N2CCOCC2)N3CCOCC3                                                                                                                                                                                    :      7.7621:      9.8660:     12.4277:     -2.5617:      0.0001:    YES   
*:          16513:CC[CH](C)C1=C(OC[CH](C)O)C=CC=C1                                                                                                                                                                                    :      2.9576:      7.2760:      7.1162:      0.1598:      0.0000:    YES   
*:          16536:CCOC(=O)[CH](C)[CH](C(=O)OCC)C(=O)C(=O)OCC                                                                                                                                                                          :      6.9345:     10.7880:     11.5128:     -0.7248:      0.0000:    YES   
*:          16539:CCCCCCSC1=CC=C(C)C=C1                                                                                                                                                                                               :      0.2894:      3.1460:      4.1664:     -1.0204:      0.0000:    YES   
*:          16555:CC[C](O)(CCN(C)C)C1=CC=CC=C1                                                                                                                                                                                        :      4.1300:      9.4750:      8.4124:      1.0626:      0.0000:    YES   
*:          16572:CCN(CC)C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                        :      4.7267:     10.7470:      9.0720:      1.6750:      0.0000:    YES   
*:          16584:CCN(CC)CCOC(=O)C1=CC(=CC(=C1)N)N                                                                                                                                                                                    :      7.9114:     14.2980:     12.5928:      1.7052:      0.0000:    YES   
*:          16604:CCN(CC)CCCNC1=CC=CC=C1                                                                                                                                                                                              :      4.7056:      8.1910:      9.0487:     -0.8577:      0.0000:    YES   
*:          16611:C[C]12CC[CH](O1)[CH]3C[N+](C)(CCC#N)C[CH]23                                                                                                                                                                         :     10.4856:     19.0000:     15.4387:      3.5613:      0.0001:    YES   
*:          16628:C[CH]1CC[C]23CC[CH]([CH](C)[CH]2O)[CH]3C1                                                                                                                                                                           :      0.9181:      5.1600:      4.8615:      0.2985:      0.0001:    YES   
*:          16632:O=CO[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                          :      0.0010:      2.9790:      3.8476:     -0.8686:      0.0000:    YES   
*:          16640:OC(=O)[CH](C1CCCCC1)C2(O)CCCC2                                                                                                                                                                                      :      3.5440:     10.0560:      7.7645:      2.2915:      0.0000:    YES   
*:          16642:CCOC(=O)[CH](CC1CCCCC1)C(C)=O                                                                                                                                                                                       :      1.0024:      6.2990:      4.9547:      1.3443:      0.0000:    YES   
*:          16658:ON=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                              :      1.1871:      4.5880:      5.1588:     -0.5708:      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   
*:          16670:O=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                             :      4.6722:      8.2360:      9.0117:     -0.7757:      0.0000:    YES   
*:          16695:CCCCCCCCCCOC(=O)C=C                                                                                                                                                                                                 :      0.3397:      2.9280:      4.2221:     -1.2941:      0.0000:    YES   
*:          16736:CCCC[CH](CC)COCCOC(=O)C=C                                                                                                                                                                                           :      0.7334:      4.9830:      4.6573:      0.3257:      0.0000:    YES   
*:          16765:CCCCN(CCCC)C(=O)C=C(C)C                                                                                                                                                                                             :      2.1799:      6.4180:      6.2564:      0.1616:      0.0000:    YES   
*:          16773:CCCCN(CCCC)C(=O)[CH](C)OC(C)=O                                                                                                                                                                                      :      3.9619:      8.1800:      8.2266:     -0.0466:      0.0000:    YES   
*:          16775:C[CH](OC(C)=O)C(=O)NC(C)(C)CC(C)(C)C                                                                                                                                                                                :      4.7616:      8.3990:      9.1106:     -0.7116:      0.0000:    YES   
*:          16806:CCCCCCCCCCCCOC(S)=S                                                                                                                                                                                                 :     -2.2253:      3.3550:      1.3864:      1.9686:      0.0000:    YES   
*:          16872:CCCCCCCCCCCCOC(N)=O                                                                                                                                                                                                 :      1.4400:      6.0490:      5.4385:      0.6105:      0.0000:    YES   
*:          16880:CCCC[CH](CC)C(=O)NCCCN(C)C                                                                                                                                                                                          :      4.3098:      9.9320:      8.6112:      1.3208:      0.0000:    YES   
*:          16886:CCCCN(CCCC)S(=O)(=O)N1CCCCC1                                                                                                                                                                                        :      5.0108:      5.3780:      9.3861:     -4.0081:      0.0000:    YES   
*:          16917:CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC                                                                                                                                                                                    :     13.8457:     20.8390:     19.1533:      1.6857:      0.0000:    YES   
*:          16922:N#CC(C#N)=C(C#N)C1=CNC2=C1C=CC=C2                                                                                                                                                                                   :     10.4723:     14.2980:     15.4240:     -1.1260:      0.0002:    YES   
*:          16939:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)[N+]([O-])=O                                                                                                                                                               :      5.2050:      8.5830:      9.6008:     -1.0178:      0.0001:    YES   
*:          16974:OC1=C2C=C3C=CC=CC3=NC2=CC=C1                                                                                                                                                                                        :      4.3688:     11.1560:      8.6763:      2.4797:      0.0001:    YES   
*:          16991:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                          :      5.6523:      7.2960:     10.0953:     -2.7993:      0.0001:    YES   
*:          16993:OC(=O)C1=C(SC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                       :      4.9737:     11.6040:      9.3451:      2.2589:      0.0001:    YES   
*:          17023:C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                                     :      2.1576:      4.2900:      6.2318:     -1.9418:      0.0001:    YES   
*:          17037:NC1=CC=C(N)C2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                              :      7.9953:     15.4010:     12.6856:      2.7154:      0.0001:    YES   
*:          17045:NC1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3)N)C2=O                                                                                                                                                                            :      8.1292:     15.4010:     12.8336:      2.5674:      0.0001:    YES   
*:          17049:CN1C2=C(C=CC=C2)C(=O)C3=C1C=CC(=C3)[N+]([O-])=O                                                                                                                                                                     :      6.2319:      9.8570:     10.7361:     -0.8791:      0.0001:    YES   
*:          17051:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C=C1)[N+]([O-])=O                                                                                                                                                               :      4.3766:      8.7140:      8.6850:      0.0290:      0.0001:    YES   
*:          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   
*:          17060:COC1=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=CC(=C1)C=O                                                                                                                                                        :      7.3413:     12.5690:     11.9626:      0.6064:      0.0001:    YES   
*:          17088:OC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1                                                                                                                                                                                     :      4.0263:      8.4720:      8.2977:      0.1743:      0.0001:    YES   
*:          17124:OC1=C(O)C=C(C=C1)C(=O)C(=O)C2=CC(=C(O)C=C2)O                                                                                                                                                                        :     11.2799:     24.0430:     16.3168:      7.7262:      0.0001:    YES   
*:          17151:[O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                             :      3.0436:      6.8070:      7.2113:     -0.4043:      0.0001:    YES   
*:          17152:ON=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                   :      4.1625:      9.0220:      8.4483:      0.5737:      0.0001:    YES   
*:          17161:OC(=O)C1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                                                   :      3.9777:      8.7030:      8.2439:      0.4591:      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   
*:          17208:[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC3=C(OCO3)C=C2                                                                                                                                                            :     11.3130:     12.3790:     16.3534:     -3.9744:      0.0001:    YES   
*:          17234:COC1=C(NC2=NC3=CC=CC=C3S2)C=CC=C1                                                                                                                                                                                   :      6.8637:     11.3660:     11.4346:     -0.0686:      0.0001:    YES   
*:          17236:OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                        :     12.7493:     20.6660:     17.9413:      2.7247:      0.0001:    YES   
*:          17250:O[C]1(CC2=CC=CC=N2)C(=O)NC3=C1C=CC=C3                                                                                                                                                                               :      6.5291:     13.3050:     11.0646:      2.2404:      0.0001:    YES   
*:          17251:C[C]1(NC(=O)NC1=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                               :      8.9606:     10.7850:     13.7528:     -2.9678:      0.0001:    YES   
*:          17270:NC1=C(SSC2=C(N)C=C(C=C2)C(O)=O)C=CC(=C1)C(O)=O                                                                                                                                                                      :     12.7055:     20.6110:     17.8928:      2.7182:      0.0001:    YES   
*:          17315:CC1=CC(=C(O)C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                   :      4.6890:      6.5510:      9.0303:     -2.4793:      0.0000:    YES   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                     :      3.7724:      4.8480:      8.0170:     -3.1690:      0.0000:    YES   
*:          17402:ON=C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                       :      2.8988:      7.4170:      7.0512:      0.3658:      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   
*:          17427:COC1=CC=C(C=C1)C(=O)CC2=CC=CN=C2                                                                                                                                                                                    :      3.8912:     10.2130:      8.1484:      2.0646:      0.0000:    YES   
*:          17432:CC1=CC(=O)C(=C(C)N1C2=CC=CC=C2)C(O)=O                                                                                                                                                                               :      6.7849:     12.5730:     11.3474:      1.2256:      0.0001:    YES   
*:          17464:CC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                :      5.7362:      9.4010:     10.1881:     -0.7871:      0.0001:    YES   
*:          17465:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=CC=C2                                                                                                                                                             :      8.7048:     13.3040:     13.4700:     -0.1660:      0.0001:    YES   
*:          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   
*:          17490:C1CN=C(CC2=C3C=CC=CC3=CC=C2)N1                                                                                                                                                                                      :      4.3292:      8.2970:      8.6325:     -0.3355:      0.0001:    YES   
*:          17498:CC(C)(C)C1=NN=C2[CH]1C(=O)C3=CC=CC=C23                                                                                                                                                                              :      3.8962:      6.2800:      8.1539:     -1.8739:      0.0001:    YES   
*:          17517:CN(C(=O)NC1=CC=CC=C1)C2=CC=C(O)C=C2                                                                                                                                                                                 :      9.6967:     12.6250:     14.5665:     -1.9415:      0.0001:    YES   
*:          17520:COC1=CC=C(C=C1)N=NC2=CC=C(OC)C=C2                                                                                                                                                                                   :      5.2290:      7.2880:      9.6274:     -2.3394:      0.0000:    YES   
*:          17531:CC[CH](NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                                                           :      8.7769:     15.7900:     13.5496:      2.2404:      0.0001:    YES   
*:          17533:CC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                                                                                         :      7.0307:     12.8240:     11.6192:      1.2048:      0.0001:    YES   
*:          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   
*:          17551:N#CC1CC2CC1C3N=NN(C23)C4=CC=CC=C4                                                                                                                                                                                   :      6.8517:      9.1340:     11.4213:     -2.2873:      0.0002:    YES   
*:          17555:C(CSCC1=CC=CC=C1)OC2=C3N=CNC3=NC=N2                                                                                                                                                                                 :      9.4834:     12.9100:     14.3307:     -1.4207:      0.0001:    YES   
*:          17564:NNC(=O)C1=C(SSC2=C(C=CC=C2)C(=O)NN)C=CC=C1                                                                                                                                                                          :     11.4249:     18.6460:     16.4771:      2.1689:      0.0001:    YES   
*:          17565:CC1=CC2=C(C=C1C)N(CCO)C3=NC(=O)NC(=O)C3=N2                                                                                                                                                                          :     11.4730:     14.5030:     16.5303:     -2.0273:      0.0001:    YES   
*:          17615:O[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                :      4.9725:      9.0700:      9.3438:     -0.2738:      0.0000:    YES   
*:          17622:CC(C)C(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                                                      :      3.2014:      6.6560:      7.3857:     -0.7297:      0.0000:    YES   
*:          17635:CCOC(=O)C1=CC=C2C=C(OC)C=CC2=C1                                                                                                                                                                                     :      4.0324:      6.5750:      8.3045:     -1.7295:      0.0000:    YES   
*:          17679:CC1=C[N+](=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                     :      7.7420:     11.3570:     12.4055:     -1.0485:      0.0000:    YES   
*:          17694:C[CH](CC1=C2C=CC=CC2=CC=C1)C(N)=O                                                                                                                                                                                   :      3.6285:      9.8100:      7.8579:      1.9521:      0.0000:    YES   
*:          17717:CC1=CC=CC(=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                 :     10.3430:     14.5380:     15.2810:     -0.7430:      0.0000:    YES   
*:          17731:CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1                                                                                                                                                                              :      3.5851:      6.5470:      7.8100:     -1.2630:      0.0001:    YES   
*:          17748:CCOC(=O)C1=NC2=C(OC)C=CC(=C2C(=C1)O)OC                                                                                                                                                                              :      9.8867:     14.6700:     14.7765:     -0.1065:      0.0001:    YES   
*:          17819:C(CSSCCNC1=C2N=CNC2=NC=N1)NC3=C4N=CNC4=NC=N3                                                                                                                                                                        :     20.7181:     26.0290:     26.7511:     -0.7221:      0.0002:    YES   
*:          17827:C(CC1=CC=CC=N1)NCC2=CC=CC=C2                                                                                                                                                                                        :      3.6535:      9.7260:      7.8856:      1.8404:      0.0000:    YES   
*:          17855:CCC1(CCOC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                :      6.7097:     10.9320:     11.2642:     -0.3322:      0.0001:    YES   
*:          17871:CC1=C(N)C=CC(=C1S(O)(=O)=O)C2=CC=C(N)C(=C2S(O)(=O)=O)C                                                                                                                                                              :     16.2607:     22.8630:     21.8233:      1.0397:      0.0001:    YES   
*:          17872:NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(N)(=O)=O)C=C1                                                                                                                                                                  :      9.9610:     13.9510:     14.8587:     -0.9077:      0.0001:    YES   
*:          17893:NC(=N)NN=C(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                :     14.5464:     22.2680:     19.9280:      2.3400:      0.0001:    YES   
*:          17912:OC(=O)CCC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                    :      3.2013:     10.0380:      7.3856:      2.6524:      0.0000:    YES   
*:          17927:CC(=O)OC[CH]1CO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                               :      5.8721:      8.3830:     10.3383:     -1.9553:      0.0000:    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   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                                                                :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    YES   
*:          17980:CC(C)C(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                :      7.3045:     15.2660:     11.9219:      3.3441:      0.0001:    YES   
*:          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   
*:          18028:O=C1C=C(N2CCOCC2)C(=O)C=C1N3CCOCC3                                                                                                                                                                                  :      6.5505:     16.6110:     11.0883:      5.5227:      0.0001:    YES   
*:          18073:CC(C)=CC(=O)O[CH]1CC(=O)C(=C1C)CC=C                                                                                                                                                                                 :      3.4657:      6.7450:      7.6780:     -0.9330:      0.0000:    YES   
*:          18092:CCCOC(=O)C1=C(C=CC=C1)C(=O)OCCC                                                                                                                                                                                     :      4.2927:      6.1580:      8.5922:     -2.4342:      0.0000:    YES   
*:          18097:CC(=O)OC[CH]1CO[C](C)(CC2=CC=CC=C2)O1                                                                                                                                                                               :      5.4789:      8.0000:      9.9036:     -1.9036:      0.0001:    YES   
*:          18113:COC1=C(OC(C)=O)C=CC(=C1)CCCCC(O)=O                                                                                                                                                                                  :      6.0594:     10.1330:     10.5453:     -0.4123:      0.0000:    YES   
*:          18138:COC1=CC=C(C=C1)[CH]2CC(=CC[CH]2N)C                                                                                                                                                                                  :      2.7464:      7.0420:      6.8827:      0.1593:      0.0000:    YES   
*:          18180:CCCCCCCOC1=C(C=CC=C1[N+]([O-])=O)C(O)=O                                                                                                                                                                             :      4.8200:      9.8570:      9.1752:      0.6818:      0.0000:    YES   
*:          18206:CC1=NC(=NC(=C1)C)SCCC2=[N+](C)C=CC=C2                                                                                                                                                                               :     10.4064:     13.9170:     15.3511:     -1.4341:      0.0001:    YES   
*:          18207:C1CCN(CC1)CCN2N=NC(=N2)C3=CC=CC=C3                                                                                                                                                                                  :      7.8574:      9.1670:     12.5331:     -3.3661:      0.0001:    YES   
*:          18222:CC1=CC=CC=[N+]1CC[N+]2=C(C)C=CC=C2                                                                                                                                                                                  :     14.0551:     12.3040:     19.3849:     -7.0809:      0.0000:    YES   
*:          18246:CCOC(=O)C1=C(NC(=O)CNC(C)C)C=CC=C1                                                                                                                                                                                  :      7.6189:     12.3780:     12.2695:      0.1085:      0.0000:    YES   
*:          18252:CCOC(=O)CNC1=CC(=CC=C1)NCC(=O)OCC                                                                                                                                                                                   :      9.8402:     10.8890:     14.7251:     -3.8361:      0.0000:    YES   
*:          18267:CCCCOC(=O)CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                           :     10.7970:     13.8630:     15.7830:     -1.9200:      0.0001:    YES   
*:          18297:CCCCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                        :      1.4051:      3.8010:      5.3999:     -1.5989:      0.0000:    YES   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                 :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          18303:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                      :      2.4088:      3.6110:      6.5095:     -2.8985:      0.0000:    YES   
*:          18307:C[CH]1C[CH](C)O[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                                :      3.4345:      5.1300:      7.6434:     -2.5134:      0.0000:    YES   
*:          18315:C[CH]1CC(C)(C)O[CH](O1)C2=CC=C(C)C=C2                                                                                                                                                                               :      3.7361:      5.2100:      7.9769:     -2.7669:      0.0000:    YES   
*:          18331:CCCC1(C)COC(OC1)C2=CC=CC=C2                                                                                                                                                                                         :      1.9555:      5.1300:      6.0083:     -0.8783:      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   
*:          18339:CCCCCCOC(=O)COC1=CC=CC=C1                                                                                                                                                                                           :      1.6020:      4.6560:      5.6176:     -0.9616:      0.0000:    YES   
*:          18349:C[CH](COC1=CC=C(C=C1)C(C)(C)C)OC=O                                                                                                                                                                                  :      2.0571:      5.3250:      6.1207:     -0.7957:      0.0000:    YES   
*:          18382:CN[CH](C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                         :      2.1622:      5.4890:      6.2369:     -0.7479:      0.0000:    YES   
*:          18392:CC(C)N(C(C)C)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                    :      2.3694:      7.4370:      6.4660:      0.9710:      0.0000:    YES   
*:          18398:CC[CH](C)NC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                   :      3.1656:      7.6560:      7.3461:      0.3099:      0.0000:    YES   
*:          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   
*:          18442:CC(C)(CO)[CH](O)C(=O)NCCSC1=CC=CC=C1                                                                                                                                                                                :      8.1505:     11.9100:     12.8572:     -0.9472:      0.0001:    YES   
*:          18461:CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCN2CCCC2                                                                                                                                                                             :     11.1510:     13.2570:     16.1743:     -2.9173:      0.0001:    YES   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                 :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18538:CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O                                                                                                                                                                                     :      3.9139:      9.3300:      8.1734:      1.1566:      0.0000:    YES   
*:          18561:CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC                                                                                                                                                                        :      9.1561:      9.3110:     13.9688:     -4.6578:      0.0000:    YES   
*:          18585:COC1=CC=C(C[CH](O)CNCC(C)C)C=C1                                                                                                                                                                                     :      4.8877:     10.9210:      9.2500:      1.6710:      0.0000:    YES   
*:          18594:CCN(CC)CCCNC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                      :      7.9467:     14.5770:     12.6319:      1.9451:      0.0000:    YES   
*:          18600:CCN(CC)C1=CC(=CC(=N1)N(CC)CC)C(O)=O                                                                                                                                                                                 :      7.5893:     12.9550:     12.2368:      0.7182:      0.0000:    YES   
*:          18605:CCCC[CH](CC)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                  :      7.0354:     10.6290:     11.6244:     -0.9954:      0.0001:    YES   
*:          18613:CCC[CH](O)CNCC1=CC=C(C=C1)N(C)C                                                                                                                                                                                     :      6.9896:     11.6160:     11.5737:      0.0423:      0.0000:    YES   
*:          18625:CC(=O)NCCSC(=O)CCCCC(=O)SCCNC(C)=O                                                                                                                                                                                  :      9.3421:     16.4160:     14.1745:      2.2415:      0.0001:    YES   
*:          18626:O=C(SCCSSCCSC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                  :      7.8669:     14.1290:     12.5436:      1.5854:      0.0001:    YES   
*:          18628:O=C(OCCOCCOC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                   :      7.8582:     15.1200:     12.5340:      2.5860:      0.0001:    YES   
*:          18637:C[CH](O)CCC1=C(C)CC[C]1(C)C(C)=C                                                                                                                                                                                    :      1.3854:      4.2930:      5.3781:     -1.0851:      0.0000:    YES   
*:          18651:CCCC(=O)O[C](C)(CCC=C(C)C)C=C                                                                                                                                                                                       :      2.1615:      2.5140:      6.2361:     -3.7221:      0.0000:    YES   
*:          18664:CCOC(=O)C(=O)OCC[CH](C)CCCC(C)=C                                                                                                                                                                                    :      2.8548:      4.4330:      7.0025:     -2.5695:      0.0000:    YES   
*:          18665:OC(=O)C(CCCCCCCCCC=C)C(O)=O                                                                                                                                                                                         :      3.3097:     10.1640:      7.5055:      2.6585:      0.0000:    YES   
*:          18675:CC(=O)N[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                       :      1.5554:      6.9670:      5.5660:      1.4010:      0.0000:    YES   
*:          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   
*:          18717:C[CH](O)[CH]1CC[CH]2CCCC(C)(C)[CH]2C1                                                                                                                                                                               :      1.0395:      4.6820:      4.9957:     -0.3137:      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   
*:          18741:C[CH](CCOC(=O)C(C)C)CCC=C(C)C                                                                                                                                                                                       :     -0.1199:      2.3860:      3.7140:     -1.3280:      0.0000:    YES   
*:          18759:CCCCCCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                                          :      4.8077:     10.0370:      9.1616:      0.8754:      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   
*:          18817:C[CH](O)CC[CH]1[CH](C)CC[C]1(C)C(C)C                                                                                                                                                                                :      0.3032:      4.3260:      4.1817:      0.1443:      0.0000:    YES   
*:          18820:CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C                                                                                                                                                                                     :      0.0818:      2.4020:      3.9370:     -1.5350:      0.0000:    YES   
*:          18834:CCCCCCCCCCOC(=O)CCC                                                                                                                                                                                                 :     -0.0856:      2.4020:      3.7519:     -1.3499:      0.0000:    YES   
*:          18846:CCCCCC1(C)OCC(CC)(CC)CO1                                                                                                                                                                                            :      0.4692:      3.2980:      4.3652:     -1.0672:      0.0000:    YES   
*:          18867:CCN(CC)C(=O)N(CC)CCN1CCCCC1                                                                                                                                                                                         :      5.9124:     10.8700:     10.3829:      0.4871:      0.0000:    YES   
*:          18869:CCCCCCCCCCN1CCNCC1                                                                                                                                                                                                  :      2.9493:      7.2090:      7.1070:      0.1020:      0.0000:    YES   
*:          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   
*:          18910:C[N+]1(CCCCC1)CC[N+]2(C)CCCCC2                                                                                                                                                                                      :     11.9403:     17.8760:     17.0469:      0.8291:      0.0000:    YES   
*:          18914:CCN(CC)CCS(=O)(=O)CCS(=O)(=O)CCN(CC)CC                                                                                                                                                                              :      9.4877:     15.0250:     14.3354:      0.6896:      0.0001:    YES   
*:          18936:OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3[N+]([O-])=O)C2=O                                                                                                                                                          :      9.2098:     17.2320:     14.0282:      3.2038:      0.0001:    YES   
*:          18976:OC1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)O)C2=O                                                                                                                                                                              :      7.3233:     10.2640:     11.9426:     -1.6786:      0.0001:    YES   
*:          18977:OC1=C(O)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                            :      7.2830:     13.3640:     11.8980:      1.4660:      0.0001:    YES   
*:          19018:OC(=O)C1=CC2=C(NC3=CC=C(C=C23)C(O)=O)C=C1                                                                                                                                                                           :      9.8814:     15.9430:     14.7707:      1.1723:      0.0001:    YES   
*:          19027:[O-][N+]1=C2NC3=CC=CC=C3C2=[N+]([O-])C4=C1C=CC=C4                                                                                                                                                                   :      5.7325:     20.7120:     10.1840:     10.5280:      0.0001:    YES   
*:          19029:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                 :      6.1964:     11.1190:     10.6968:      0.4222:      0.0001:    YES   
*:          19038:[O-][N+](=O)C1=C2C(=O)N(CC3=CC=CC=C3)C(=O)C2=CC=C1                                                                                                                                                                  :      8.3572:     11.1460:     13.0857:     -1.9397:      0.0001:    YES   
*:          19045:N1C=NC2=C(SC3=CC4=CC=CC=C4C=C3)N=CN=C12                                                                                                                                                                             :      7.5964:     11.3580:     12.2446:     -0.8866:      0.0002:    YES   
*:          19136:COC1=CC=C(C=C1)C(=CC2=CC=NC=C2)C#N                                                                                                                                                                                  :      5.0518:     10.6700:      9.4315:      1.2385:      0.0001:    YES   
*:          19175:[O-][N+](=O)C1=CC=CC(=C1)C=NNC(=O)NN=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                     :     11.3354:     15.5770:     16.3781:     -0.8011:      0.0001:    YES   
*:          19205:OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      5.1144:     10.3850:      9.5006:      0.8844:      0.0001:    YES   
*:          19220:O=C(OCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      4.5624:      7.7850:      8.8904:     -1.1054:      0.0000:    YES   
*:          19227:OC(=O)COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                               :      4.5911:     11.2180:      8.9221:      2.2959:      0.0000:    YES   
*:          19266:OC(=O)CCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                 :      4.7195:     10.1300:      9.0641:      1.0659:      0.0001:    YES   
*:          19302:O=C(NN=CC=CC1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                  :      5.4370:     12.3410:      9.8573:      2.4837:      0.0001:    YES   
*:          19306:O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CN=C3                                                                                                                                                                          :      8.1614:     13.7500:     12.8692:      0.8808:      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   
*:          19336:CC1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                               :      5.8679:     10.2100:     10.3337:     -0.1237:      0.0001:    YES   
*:          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   
*:          19367:S=C1SC2=C(C=CC=C2)N1CCNC3=CC=CC=C3                                                                                                                                                                                  :      5.8922:      7.7280:     10.3605:     -2.6325:      0.0001:    YES   
*:          19395:OC1=CC=C(C=C1)[CH]2CCC3=C2C=CC=C3                                                                                                                                                                                   :      2.6310:      7.4910:      6.7551:      0.7359:      0.0001:    YES   
*:          19409:CC(=O)OC1=CC=C(CC2=CC=CC=C2)C=C1                                                                                                                                                                                    :      3.4316:      5.2390:      7.6402:     -2.4012:      0.0000:    YES   
*:          19423:COC(=O)C1=C(CC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                    :      2.4566:      5.5100:      6.5623:     -1.0523:      0.0000:    YES   
*:          19435:OC(=O)C(CS)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      3.3757:      9.7750:      7.5785:      2.1965:      0.0001:    YES   
*:          19440:COC1=CC=C(C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                 :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    YES   
*:          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   
*:          19503:CCC(=CC1=C(O)C=CC=C1)C2=CC=NC=C2                                                                                                                                                                                    :      4.7394:     10.4550:      9.0860:      1.3690:      0.0000:    YES   
*:          19524:CC1=C(C=CC=C1)N2C(=O)[CH]3CC=CC[CH]3C2=O                                                                                                                                                                            :      5.0646:      6.7620:      9.4456:     -2.6836:      0.0001:    YES   
*:          19560:CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC                                                                                                                                                                           :      9.1119:     11.3500:     13.9200:     -2.5700:      0.0001:    YES   
*:          19588:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=C(O)C=C2                                                                                                                                                                     :     12.5421:     16.9630:     17.7122:     -0.7492:      0.0001:    YES   
*:          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   
*:          19674:CCC(=O)CCC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                      :      1.5870:      6.1620:      5.6010:      0.5610:      0.0000:    YES   
*:          19708:COC1=CC(=CC=C1O)[CH](C)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                         :      5.6853:     12.0850:     10.1318:      1.9532:      0.0001:    YES   
*:          19721:C(CCC1=CC=NC=C1)CC2=CC=CC=C2                                                                                                                                                                                        :      1.8911:      5.8330:      5.9372:     -0.1042:      0.0000:    YES   
*:          19722:C(CCC1=CC=CC=N1)CC2=CC=CC=C2                                                                                                                                                                                        :      0.9601:      5.8330:      4.9079:      0.9251:      0.0000:    YES   
*:          19723:NC(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                        :      2.5908:      7.0600:      6.7108:      0.3492:      0.0000:    YES   
*:          19743:CN(C)CCC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                     :      4.2781:      9.2010:      8.5761:      0.6249:      0.0000:    YES   
*:          19782:CC1=CC=C(NS(=O)(=O)C2=C(C)C=CC(=C2)C)C=C1                                                                                                                                                                           :      3.4677:      6.5040:      7.6802:     -1.1762:      0.0001:    YES   
*:          19789:CCOC(=O)[CH](CCSC)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                            :      6.5592:     10.5750:     11.0979:     -0.5229:      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   
*:          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   
*:          19883:C[CH]1[CH]2CC[C]3(C)C=CC(=O)C(=C3[CH]2OC1=O)C                                                                                                                                                                       :      3.6817:      7.2780:      7.9167:     -0.6387:      0.0001:    YES   
*:          19885:CCOC(=O)[CH]1CCC(=O)[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                           :      5.2604:      8.6930:      9.6621:     -0.9691:      0.0001:    YES   
*:          19902:O=C(CCN1CCCC1)C=CC2=CC=CC=C2                                                                                                                                                                                        :      2.3009:      9.2230:      6.3902:      2.8328:      0.0000:    YES   
*:          19903:O=C1[CH](CN2CCCCC2)CC3=C1C=CC=C3                                                                                                                                                                                    :      3.1832:      8.4890:      7.3656:      1.1234:      0.0001:    YES   
*:          19916:CC1=C(N2CCCCC2)S(=O)(=O)C3=CC=CC=C3C1                                                                                                                                                                               :      5.5012:      5.8010:      9.9282:     -4.1272:      0.0001:    YES   
*:          19927:CCC(=O)OCCNC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                                  :      7.8035:     12.8420:     12.4736:      0.3684:      0.0000:    YES   
*:          19958:CCN(CC)C(=O)C1=C[N+](=C2C=CC=CC2=C1)C                                                                                                                                                                               :     11.3365:     16.2900:     16.3793:     -0.0893:      0.0001:    YES   
*:          19975:CCC1=C(C=C2[CH](C)CCC(C)(C)C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                           :      2.7414:      6.5650:      6.8773:     -0.3123:      0.0001:    YES   
*:          19998:CC(C)CC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                      :      0.9700:      4.6640:      4.9189:     -0.2549:      0.0000:    YES   
*:          20007:CC(=O)OCC1=CC=C(C=C1)C2CCCCC2                                                                                                                                                                                       :      2.7847:      4.5470:      6.9251:     -2.3781:      0.0000:    YES   
*:          20030:CCCC[CH](OC(=O)CC)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                :      4.7893:      7.1690:      9.1412:     -1.9722:      0.0000:    YES   
*:          20093:CCOC(=O)OC1=C(OC)C=C(C=C1)C(=O)NCC(C)C                                                                                                                                                                              :      8.1425:     10.4200:     12.8483:     -2.4283:      0.0000:    YES   
*:          20096:COC1=CC(=C2N=CC=CC2=C1)N[CH](C)CCCN                                                                                                                                                                                 :      5.7743:     13.9960:     10.2301:      3.7659:      0.0001:    YES   
*:          20130:COC(=O)CCN1CCN(CC1)C2=C(C)C=CC=C2                                                                                                                                                                                   :      5.9319:     10.0620:     10.4044:     -0.3424:      0.0001:    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   
*:          20139:CCOC(=O)C1=C(NC(=O)CN(CC)CC)C=CC=C1                                                                                                                                                                                 :      7.1073:     12.0360:     11.7039:      0.3321:      0.0000:    YES   
*:          20168:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                                             :     10.0379:     13.7570:     14.9437:     -1.1867:      0.0001:    YES   
*:          20224:CCCCCCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                     :      3.3821:      4.9170:      7.5855:     -2.6685:      0.0000:    YES   
*:          20228:CCCC[C](O)(CC(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                    :      4.1781:      8.5480:      8.4655:      0.0825:      0.0000:    YES   
*:          20229:CCCOC(=O)COC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                    :      1.9637:      4.6130:      6.0174:     -1.4044:      0.0000:    YES   
*:          20230:CO[CH](C)CCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                 :      2.6278:      5.7330:      6.7516:     -1.0186:      0.0000:    YES   
*:          20257:CCC1(C)COC(OC1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                  :      5.3130:      7.7080:      9.7202:     -2.0122:      0.0000:    YES   
*:          20291:CCCCCCCCC(=O)NC1=C(O)C=CC=C1                                                                                                                                                                                        :      5.3046:     11.3310:      9.7110:      1.6200:      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   
*:          20379:CCOC(=O)C(CC(C)=C)(CC(C)=C)C(=O)OCC                                                                                                                                                                                 :      3.2691:      5.2600:      7.4606:     -2.2006:      0.0000:    YES   
*:          20401:CCCCCCCCS(=O)(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                    :      4.7253:      5.0290:      9.0704:     -4.0414:      0.0000:    YES   
*:          20413:CCN(CC)CCC[CH](C)NC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                         :      5.2920:      9.0090:      9.6970:     -0.6880:      0.0001:    YES   
*:          20417:CCCCN(CCCC)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                       :      5.5022:      8.0180:      9.9294:     -1.9114:      0.0001:    YES   
*:          20462:CC1(COC(CCCCCCCCC=C)OC1)[N+]([O-])=O                                                                                                                                                                                :      1.8308:      6.5450:      5.8705:      0.6745:      0.0000:    YES   
*:          20475:CN(C)C[CH]1CCC[CH](CN2CCCCC2)C1=O                                                                                                                                                                                   :      4.0463:     10.6400:      8.3198:      2.3202:      0.0000:    YES   
*:          20486:CC(C)COC(=O)CCCCCCCCC=C                                                                                                                                                                                             :     -0.0108:      2.4080:      3.8345:     -1.4265:      0.0000:    YES   
*:          20494:CC(C)(C1CCC(O)CC1)C2CCC(O)CC2                                                                                                                                                                                       :      3.9305:      5.9960:      8.1917:     -2.1957:      0.0000:    YES   
*:          20557:CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC                                                                                                                                                                                :      8.9268:      7.0250:     13.7154:     -6.6904:      0.0001:    YES   
*:          20569:CCCCCCCCCCCCCCOC=O                                                                                                                                                                                                  :     -1.0626:      2.0200:      2.6718:     -0.6518:      0.0000:    YES   
*:          20592:CCCCCCCCCCCC(=O)OCCOC                                                                                                                                                                                               :      1.3337:      4.3340:      5.3210:     -0.9870:      0.0000:    YES   
*:          20597:CCN(CC)CCCCCCCCCC=C                                                                                                                                                                                                 :      0.6825:      3.0890:      4.6010:     -1.5120:      0.0000:    YES   
*:          20604:CCCCCCCCCCCCNC(=O)OCCO                                                                                                                                                                                              :      4.4194:     10.0210:      8.7323:      1.2887:      0.0000:    YES   
*:          20646:OC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                                                                                      :      9.9404:     14.9590:     14.8359:      0.1231:      0.0001:    YES   
*:          20663:O1C=CC=C1C2=C(N=C3C=CC=CC3=N2)C4=CC=CO4                                                                                                                                                                             :      5.7922:      8.8930:     10.2499:     -1.3569:      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   
*:          20689:CC1=CC(=C2C(=C1C(O)=O)OC3=CC(=C4C(=O)OCC4=C23)O)O                                                                                                                                                                   :     15.0980:     16.6480:     20.5379:     -3.8899:      0.0001:    YES   
*:          20718:OC1=C(N=NC2=CC(=CC=C2)[N+]([O-])=O)C3=C(C=CC=C3)C=C1                                                                                                                                                                :      6.8956:     12.2300:     11.4698:      0.7602:      0.0001:    YES   
*:          20755:OS(=O)(=O)C1=CC=C(C=C1)N=NSC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                    :      6.1408:     12.0780:     10.6353:      1.4427:      0.0001:    YES   
*:          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   
*:          20762:OC1=C(C=CC2=C(C=CC=C12)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                                                    :     10.4239:     16.1560:     15.3705:      0.7855:      0.0001:    YES   
*:          20764:OC1=C(N=NC2=CC=CC=C2)C(=CC3=CC=CC=C13)S(O)(=O)=O                                                                                                                                                                    :      9.1698:     16.1560:     13.9840:      2.1720:      0.0001:    YES   
*:          20768:CC(=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                       :      5.4342:     11.2480:      9.8542:      1.3938:      0.0001:    YES   
*:          20791:CC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                   :      3.2504:      7.0290:      7.4399:     -0.4109:      0.0001:    YES   
*:          20803:CC(=O)OC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                  :      4.8157:      6.2090:      9.1705:     -2.9615:      0.0001:    YES   
*:          20827:OC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(OCO3)C=C2)O                                                                                                                                                                         :      8.1365:     14.4350:     12.8417:      1.5933:      0.0001:    YES   
*:          20835:CC1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                                   :      3.7471:      7.2340:      7.9891:     -0.7551:      0.0001:    YES   
*:          20845:COC1=CC=C(C=C1)C(=O)[CH](C#N)C2=CC=CC=C2                                                                                                                                                                            :      4.9209:     10.7120:      9.2867:      1.4253:      0.0001:    YES   
*:          20875:CC1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                  :      4.2716:      6.7640:      8.5689:     -1.8049:      0.0001:    YES   
*:          20885:[O-][N+](=O)C1=C(NC(=N1)SOCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                  :      7.6627:     11.7620:     12.3178:     -0.5558:      0.0001:    YES   
*:          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   
*:          20905:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=C3C=CC=CC3=CC=C2)N=C1                                                                                                                                                                :     12.7979:     18.6310:     17.9950:      0.6360:      0.0001:    YES   
*:          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   
*:          20952:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(C=CC=C3)N=C2                                                                                                                                                                 :     13.2048:     16.8510:     18.4448:     -1.5938:      0.0001:    YES   
*:          20962:CC1=C(N=NC2=CC=CC=C2)N=C(N1)N=NC3=CC=CC=C3                                                                                                                                                                          :      9.2598:     10.5100:     14.0835:     -3.5735:      0.0001:    YES   
*:          21030:O=C(CC(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2                                                                                                                                                                         :      5.4854:     12.9510:      9.9108:      3.0402:      0.0001:    YES   
*:          21047:NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                      :      3.8673:      8.1110:      8.1220:     -0.0110:      0.0001:    YES   
*:          21053:C[N+]1=C(OC2=C1C=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                               :     10.3148:     12.4720:     15.2498:     -2.7778:      0.0001:    YES   
*:          21063:O=C1CS[CH](N1CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                               :      3.8416:      9.2350:      8.0935:      1.1415:      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   
*:          21094:COC1=C(OCC2=CC=CC=C2)C=C(C=C1)C=C[N+]([O-])=O                                                                                                                                                                       :      4.1594:      9.0080:      8.4448:      0.5632:      0.0001:    YES   
*:          21096:CC(=O)NC1=CC(=C2C=CC=CC2=C1OC(C)=O)OC(C)=O                                                                                                                                                                          :      8.6617:     13.0590:     13.4222:     -0.3632:      0.0001:    YES   
*:          21107:CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2                                                                                                                                                                               :      7.6087:     11.3850:     12.2581:     -0.8731:      0.0001:    YES   
*:          21113:CC(C=CC1=CC=CC=C1)=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                             :      5.8105:      9.4580:     10.2702:     -0.8122:      0.0001:    YES   
*:          21133:CC(C=CC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                 :      6.6118:     10.3830:     11.1560:     -0.7730:      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   
*:          21153:CC(=NO)C1=CC=C(OC2=CC=C(C=C2)C(C)=NO)C=C1                                                                                                                                                                           :      7.7103:     12.0400:     12.3705:     -0.3305:      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   
*:          21211:CC[CH]1CCC2=C(C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                             :      2.7838:      8.1790:      6.9241:      1.2549:      0.0001:    YES   
*:          21232:COC1=C(C=CC=C1)C(=O)OCCC2=CC=CC=C2                                                                                                                                                                                  :      3.9836:      6.6580:      8.2505:     -1.5925:      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   
*:          21266:COC1=C(O)C=CC(=C1)CC(=O)C2=CC=C(O)C(=C2)OC                                                                                                                                                                          :      9.4657:     16.5230:     14.3112:      2.2118:      0.0001:    YES   
*:          21306:CC(C)(O)C(=NO)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                              :      6.0338:     11.6290:     10.5170:      1.1120:      0.0001:    YES   
*:          21307:CN(C)C1=CC=C(C=C1)C(=O)[CH](O)C2=CC=CC=C2                                                                                                                                                                           :      6.8333:      8.7080:     11.4009:     -2.6929:      0.0001:    YES   
*:          21332:COC1=C(NOC(=O)CCOC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                :      5.8579:     10.0740:     10.3227:     -0.2487:      0.0001:    YES   
*:          21338:CN(C)C1=CC2=C(C=C1)C=C3C=C(C)C(=CC3=N2)N                                                                                                                                                                            :      6.5227:     12.3800:     11.0576:      1.3224:      0.0001:    YES   
*:          21342:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2NC(C)=O                                                                                                                                                                           :      8.2090:     14.6860:     12.9218:      1.7642:      0.0001:    YES   
*:          21355:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)C2=C(O)C=CC=C2                                                                                                                                                                  :     12.3376:     16.8420:     17.4861:     -0.6441:      0.0001:    YES   
*:          21359:CN1C(=O)N(C)C2=C(N=C(CCNC(=O)C3=CC=CC=C3)N2)C1=O                                                                                                                                                                    :     14.0185:     18.7900:     19.3444:     -0.5544:      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   
*:          21386:CC(CCC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                  :      6.3325:     10.0000:     10.8473:     -0.8473:      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   
*:          21422:CC(C)CN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                               :      9.6744:     11.3480:     14.5419:     -3.1939:      0.0001:    YES   
*:          21456:C(COC1=CC=CC=C1)OCCOC2=CC=CC=C2                                                                                                                                                                                     :      3.3101:      7.5450:      7.5060:      0.0390:      0.0000:    YES   
*:          21476:CC1=CC=C(SCCSC2=CC=C(C)C=C2)C=C1                                                                                                                                                                                    :      1.9667:      6.2670:      6.0207:      0.2463:      0.0001:    YES   
*:          21497:CC(C)(C)C1=CC(=CC=C1O)NC2=CC=CC=C2                                                                                                                                                                                  :      4.8711:      9.5500:      9.2316:      0.3184:      0.0000:    YES   
*:          21507:OCCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                   :      3.7364:     11.1560:      7.9772:      3.1788:      0.0000:    YES   
*:          21514:C[CH]1CCCN(C1)C2=C(O)C=CC3=C2C=CC=C3                                                                                                                                                                                :      6.2669:      8.9240:     10.7748:     -1.8508:      0.0001:    YES   
*:          21516:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCN                                                                                                                                                                                   :      5.0318:      9.6400:      9.4093:      0.2307:      0.0000:    YES   
*:          21523:COC1=CC=C(C=C1OC)[CH](N)CC2=CC=CC=C2                                                                                                                                                                                :      3.9540:      9.6400:      8.2178:      1.4222:      0.0000:    YES   
*:          21545:CCN(CC)C1=CC=C(C=CC2=CN=CC=N2)C=C1                                                                                                                                                                                  :      4.6593:      8.7260:      8.9975:     -0.2715:      0.0001:    YES   
*:          21552:CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                      :     10.1160:     12.7170:     15.0301:     -2.3131:      0.0001:    YES   
*:          21554:CC1=CC(=C(N=NC2=C(C)C=C(N)C(=C2)C)C(=C1)C)S(O)(=O)=O                                                                                                                                                                :      9.8364:     14.4440:     14.7210:     -0.2770:      0.0001:    YES   
*:          21568:CCCCN1C=NC2=C1N=C(N)N=C2SCC3=CC=CC=C3                                                                                                                                                                               :      8.5319:      8.9430:     13.2788:     -4.3358:      0.0001:    YES   
*:          21585:CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                                                           :      9.5840:     13.6700:     14.4419:     -0.7719:      0.0001:    YES   
*:          21589:CC(=O)CC(C)=NC1=CC=CC(=C1)N=C(C)CC(C)=O                                                                                                                                                                             :      3.6548:      9.4110:      7.8870:      1.5240:      0.0000:    YES   
*:          21597:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(N)C=CC=C2                                                                                                                                                                       :      7.9959:      9.6720:     12.6862:     -3.0142:      0.0001:    YES   
*:          21626:NC1=NC(=C2N=C(C(=NC2=N1)N)C3=CC=C(C=C3)N(CCO)CCO)N                                                                                                                                                                  :     16.4456:     25.1580:     22.0277:      3.1303:      0.0001:    YES   
*:          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   
*:          21652:C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                  :      7.1978:     14.7640:     11.8039:      2.9601:      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   
*:          21683:CCOC(=O)C(CC1=CC(=CC=C1)NC(C)=O)C(=O)OCC                                                                                                                                                                            :      7.8404:     13.0440:     12.5143:      0.5297:      0.0000:    YES   
*:          21726:CCN(CC)CCCCNC(=O)C1=NOC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                                                    :      9.6352:     16.3950:     14.4985:      1.8965:      0.0001:    YES   
*:          21740:O=C(CCC1CCCCC1)OCC2=CC=CC=C2                                                                                                                                                                                        :      1.4591:      4.3430:      5.4595:     -1.1165:      0.0000:    YES   
*:          21768:CCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCC                                                                                                                                                                                 :      5.1813:     10.0210:      9.5745:      0.4465:      0.0000:    YES   
*:          21771:C=CCNC1(CCCCC1)CC2=CC=CC=C2                                                                                                                                                                                         :      2.7584:      5.3710:      6.8960:     -1.5250:      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   
*:          21819:CC1=C(C=CC=C1)N2CCN(CCOCCC#N)CC2                                                                                                                                                                                    :      7.0356:     12.6290:     11.6246:      1.0044:      0.0001:    YES   
*:          21901:C[CH]1CC(C)(C)O[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                           :      3.7883:      4.9630:      8.0346:     -3.0716:      0.0001:    YES   
*:          21906:CC[CH](C)C1=CC=C(OC[CH](C)OC(=O)CC)C=C1                                                                                                                                                                             :      2.8082:      5.3390:      6.9511:     -1.6121:      0.0000:    YES   
*:          21953:CCN(CC)CCOC(=O)C1=C(C)C=C(C)C=C1C                                                                                                                                                                                   :      3.4967:      7.2670:      7.7123:     -0.4453:      0.0000:    YES   
*:          21954:CCCCCN1CCC2=C(C1)C=C(OC)C(=C2)OC                                                                                                                                                                                    :      4.9463:      7.8070:      9.3148:     -1.5078:      0.0000:    YES   
*:          21991:CCOC[CH](CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                              :      6.7007:     12.5320:     11.2544:      1.2776:      0.0000:    YES   
*:          21997:CCCNCC(=O)NC1=C(NC(=O)CNCCC)C=CC=C1                                                                                                                                                                                 :     12.2554:     15.1510:     17.3952:     -2.2442:      0.0001:    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   
*:          22013:C[CH](CCC1=C(C)CC[C]1(C)C(C)=C)OC(C)=O                                                                                                                                                                              :      0.5798:      2.4800:      4.4874:     -2.0074:      0.0000:    YES   
*:          22015:CCCCOC(CC1=CC=CC=C1)OCCCC                                                                                                                                                                                           :      1.4731:      4.5270:      5.4751:     -0.9481:      0.0000:    YES   
*:          22020:OC(=O)CCCCC1CCC(CC1)C(=O)CCCC(O)=O                                                                                                                                                                                  :      4.5065:     13.5640:      8.8286:      4.7354:      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   
*:          22039:CCCCCCCCCCCSC1=CC=CC=N1                                                                                                                                                                                             :      0.1596:      3.8660:      4.0229:     -0.1569:      0.0000:    YES   
*:          22048:CN(C)CC1=C(O)C(=CC(=C1)C(C)(C)C)CN(C)C                                                                                                                                                                              :      6.9488:     12.3630:     11.5286:      0.8344:      0.0000:    YES   
*:          22064:CC[CH](C)OC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                    :      0.5358:      2.5690:      4.4389:     -1.8699:      0.0000:    YES   
*:          22129:CCCCCCCCCCCC1=N[C](C)(CO)CO1                                                                                                                                                                                        :      1.2316:      7.4390:      5.2081:      2.2309:      0.0000:    YES   
*:          22154:CCCCCCCC(CCCCCCC)C(O)=O                                                                                                                                                                                             :      0.7116:      4.5390:      4.6332:     -0.0942:      0.0000:    YES   
*:          22161:CCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                                            :     -0.6882:      3.0520:      3.0857:     -0.0337:      0.0000:    YES   
*:          22165:CCCCCCCCCCCC(=O)OC(C)(C)C                                                                                                                                                                                           :      0.6531:      2.1570:      4.5686:     -2.4116:      0.0000:    YES   
*:          22169:CCCCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                        :     -0.1038:      3.0520:      3.7317:     -0.6797:      0.0000:    YES   
*:          22228:N#CC1=C2C=CC=CC2=C(C#N)C3=C1C=CC=C3                                                                                                                                                                                 :      6.4809:      8.3200:     11.0114:     -2.6914:      0.0001:    YES   
*:          22235:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                                                             :      9.2414:     11.3980:     14.0632:     -2.6652:      0.0002:    YES   
*:          22281:C1=CC=C(C=C1)N2N=NN=C2C3=C4C=CC=CC4=CC=C3                                                                                                                                                                           :      6.7555:     10.7770:     11.3150:     -0.5380:      0.0001:    YES   
*:          22295:O=C1[CH](C2=CC=CC=C2)C(=O)C(=O)[CH]1C3=CC=CC=C3                                                                                                                                                                     :      4.1545:     12.5420:      8.4395:      4.1025:      0.0001:    YES   
*:          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   
*:          22320:OC1=CC2=C(C=CC=C2)C=C1C(=O)NC3=CC=CC=C3                                                                                                                                                                             :      6.6583:     10.8070:     11.2074:     -0.4004:      0.0001:    YES   
*:          22335:CN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=CC=C2                                                                                                                                                                               :      4.0705:      7.2550:      8.3466:     -1.0916:      0.0001:    YES   
*:          22370:[O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                               :     11.6295:     17.1120:     16.7033:      0.4087:      0.0001:    YES   
*:          22399:CC1=C(C=CC=C1)N=NC2=C(O)C(=CC3=C2C=CC(=C3)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                     :     17.1069:     22.4440:     22.7587:     -0.3147:      0.0001:    YES   
*:          22414:C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3                                                                                                                                                                                  :      3.8984:      5.6000:      8.1563:     -2.5563:      0.0001:    YES   
*:          22434:O=C(COC(=O)C1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                               :      2.9843:      8.4090:      7.1457:      1.2633:      0.0000:    YES   
*:          22437:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                       :      6.2692:      7.4930:     10.7773:     -3.2843:      0.0001:    YES   
*:          22441:COC(=O)C=C(OC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                            :      5.3805:      7.8100:      9.7949:     -1.9849:      0.0000:    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   
*:          22456:CC1=C2C=C(CC3=CC=CC=C3)C=CC2=NC(=C1)O                                                                                                                                                                               :      5.5513:     11.1520:      9.9836:      1.1684:      0.0001:    YES   
*:          22459:CC1=CC=C(C=C1)[CH](O)C2=C3C=CC=CC3=CC=N2                                                                                                                                                                            :      4.7954:     11.6070:      9.1480:      2.4590:      0.0001:    YES   
*:          22470:CC1=C(CC(O)=O)C2=C(N1)C=CC(=C2)C3=CC=CC=C3                                                                                                                                                                          :      7.3007:     12.2100:     11.9176:      0.2924:      0.0001:    YES   
*:          22480:CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                         :      7.2779:      7.6000:     11.8924:     -4.2924:      0.0001:    YES   
*:          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   
*:          22510:CC1=CC2=C(C)C3=C(C=CC=C3)C(=C2C=C1)C                                                                                                                                                                                :      2.2945:      4.1610:      6.3832:     -2.2222:      0.0001:    YES   
*:          22518:C(C=CC=NC1=CC=CC=C1)C=NC2=CC=CC=C2                                                                                                                                                                                  :      3.6178:      4.2590:      7.8461:     -3.5871:      0.0000:    YES   
*:          22520:NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                :      6.7242:     13.3210:     11.2803:      2.0407:      0.0001:    YES   
*:          22531:[O-][N+](=O)C1=CC=C2C(=C1)[CH](N3CCOCC3)C4=C2C=CC=C4                                                                                                                                                                :      7.1808:     11.6500:     11.7851:     -0.1351:      0.0001:    YES   
*:          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   
*:          22559:C1O[CH](O[CH]1C2=CC=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                            :      4.7066:      6.9750:      9.0498:     -2.0748:      0.0001:    YES   
*:          22592:COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(OCO3)C=C2                                                                                                                                                                        :      7.6918:     12.3310:     12.3500:     -0.0190:      0.0001:    YES   
*:          22607:O[CH](C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3                                                                                                                                                                           :     10.4522:     16.2400:     15.4018:      0.8382:      0.0001:    YES   
*:          22612:CN([CH]1CCC=C1)C(=O)OC2=C3C=CC=CC3=CC=C2                                                                                                                                                                            :      6.5450:      8.0810:     11.0822:     -3.0012:      0.0001:    YES   
*:          22614:CCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                               :      6.5045:     10.5530:     11.0375:     -0.4845:      0.0001:    YES   
*:          22634:CC(=O)N[CH](CO)C(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                               :      9.2012:     18.8330:     14.0188:      4.8142:      0.0001:    YES   
*:          22679:COC1=CC=C(C=C1)C=NNC(=S)NN=CC2=CC=C(OC)C=C2                                                                                                                                                                         :      7.4553:     10.5880:     12.0886:     -1.5006:      0.0001:    YES   
*:          22700:CC[CH](C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                              :      1.4852:      5.7540:      5.4884:      0.2656:      0.0000:    YES   
*:          22706:CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                              :      3.1953:      4.4800:      7.3790:     -2.8990:      0.0000:    YES   
*:          22716:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)C=CC                                                                                                                                                                                  :      3.2844:      5.9140:      7.4775:     -1.5635:      0.0000:    YES   
*:          22725:C[CH](COC1=CC=CC=C1)OC(=O)CC2=CC=CC=C2                                                                                                                                                                              :      3.6993:      6.9670:      7.9362:     -0.9692:      0.0000:    YES   
*:          22733:CCOC(=O)CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                              :      4.8580:      9.6230:      9.2172:      0.4058:      0.0000:    YES   
*:          22735:CCOC(=O)[CH](O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                         :      7.4432:      7.9390:     12.0752:     -4.1362:      0.0001:    YES   
*:          22773:CN(C)C[CH](OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                            :      5.5980:      9.7030:     10.0352:     -0.3322:      0.0001:    YES   
*:          22775:CN(C)CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                             :      6.8254:     11.6290:     11.3922:      0.2368:      0.0001:    YES   
*:          22779:OCCN(CCO)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                :      6.2842:     11.2030:     10.7939:      0.4091:      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   
*:          22832:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=CC=C4                                                                                                                                                      :     16.4688:     19.4420:     22.0533:     -2.6113:      0.0002:    YES   
*:          22833:CCOC(=O)C1=C(C)C(=C(C)N1)C(C)=NNC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                             :      9.8732:     14.4870:     14.7616:     -0.2746:      0.0001:    YES   
*:          22885:CN(C)C1=CC=C(C=C1)C=NC2=NC3=C(N2C)C(=O)N(C)C(=O)N3C                                                                                                                                                                 :     14.7853:     13.9830:     20.1921:     -6.2091:      0.0001:    YES   
*:          22889:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC3=NC4=C(N3C)C(=O)N(C)C(=O)N4C)C1=O                                                                                                                                                     :     20.5289:     22.8730:     26.5419:     -3.6689:      0.0002:    YES   
*:          22912:CCOC(=O)C1=C(C(=O)OCC)C2=CC=C(OC)C(=C2C1)OC                                                                                                                                                                         :      8.1900:     10.6580:     12.9008:     -2.2428:      0.0000:    YES   
*:          22916:CC1=CC=C(C=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                 :      8.0107:     10.7240:     12.7026:     -1.9786:      0.0001:    YES   
*:          22956:OCCN(CCO)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      5.2355:     12.2510:      9.6345:      2.6165:      0.0000:    YES   
*:          22976:COC1=CC(=C2N=CC=CC2=C1)NC(=O)CCN3CCOCC3                                                                                                                                                                             :      9.1477:     18.6780:     13.9595:      4.7185:      0.0001:    YES   
*:          23002:CCN(CC)CCOC(=O)C1=C2C=CC=CC2=C(N)C=C1                                                                                                                                                                               :      6.6998:     11.8570:     11.2534:      0.6036:      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   
*:          23020:CC(=O)OC1[CH](OC(C)=O)[CH](OC(C)=O)C2(CO2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                 :     11.8933:     16.7770:     16.9949:     -0.2179:      0.0001:    YES   
*:          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   
*:          23077:CCN(CC)CCC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                             :      5.6851:     10.2150:     10.1316:      0.0834:      0.0001:    YES   
*:          23087:C[CH]1CCCCCN1CCCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                     :      4.2989:      9.6620:      8.5991:      1.0629:      0.0001:    YES   
*:          23088:CCCCOC(=O)C1=CC=C(NC(=O)CN2CCOCC2)C=C1                                                                                                                                                                              :      7.7972:     14.2000:     12.4665:      1.7335:      0.0001:    YES   
*:          23117:CCN(CC)CCOC1=CC=C(C=C1)C=C(C)C(C)=O                                                                                                                                                                                 :      2.9330:      9.9000:      7.0890:      2.8110:      0.0000:    YES   
*:          23157:CCN(CC)CCCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                        :     13.9063:     17.9070:     19.2204:     -1.3134:      0.0001:    YES   
*:          23159:CC[C]1(C)CC[C](C)(CC)C2=C1C=CC(=C2)C                                                                                                                                                                                :     -0.7155:      1.5110:      3.0555:     -1.5445:      0.0001:    YES   
*:          23190:CN1C(=O)N(C)C2=C(N(C)C(=N2)CCCC3CCCCC3)C1=O                                                                                                                                                                         :      9.1323:      9.7750:     13.9426:     -4.1676:      0.0001:    YES   
*:          23198:CC(C)CC(CC(C)C)OC(=O)CC1=CC=CC=C1                                                                                                                                                                                   :      1.3732:      3.8630:      5.3647:     -1.5017:      0.0000:    YES   
*:          23200:CCC[CH]1O[C](C)(CC2=CC=CC=C2)OC[CH]1CC                                                                                                                                                                              :      2.4786:      4.7590:      6.5866:     -1.8276:      0.0001:    YES   
*:          23223:COC1=CC=C(CC[C]2(C)O[CH](C)CC(C)(C)O2)C=C1                                                                                                                                                                          :      3.8866:      6.1110:      8.1432:     -2.0322:      0.0001:    YES   
*:          23231:CCCCOCCOCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                   :      3.8515:      9.7450:      8.1044:      1.6406:      0.0000:    YES   
*:          23262:CCN(CC)C1=CC=CC(=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                 :      7.4311:      9.1660:     12.0618:     -2.8958:      0.0000:    YES   
*:          23263:CCCCNC1=CC(=CC=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                   :      7.8551:     10.3550:     12.5305:     -2.1755:      0.0000:    YES   
*:          23275:CC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                             :      1.8222:      5.1380:      5.8610:     -0.7230:      0.0000:    YES   
*:          23293:CC(C)C1=C(OCCCN(C)C)C(=CC=C1)C(C)C                                                                                                                                                                                  :      3.1374:      5.9790:      7.3150:     -1.3360:      0.0000:    YES   
*:          23301:CCN(CC)CCSCCN(CC)C(=O)C1=CC=C(N)C=C1                                                                                                                                                                                :      8.1288:     16.0850:     12.8331:      3.2519:      0.0001:    YES   
*:          23307:CCCCN(CCCC)C1=C(COCC)C=CC(=C1)N                                                                                                                                                                                     :      3.7945:      8.5470:      8.0414:      0.5056:      0.0000:    YES   
*:          23335:CCCCCCCCCCCC[N+]1=CC=CC=C1                                                                                                                                                                                          :      5.2389:      8.4700:      9.6383:     -1.1683:      0.0000:    YES   
*:          23341:CC(C)C(=O)OC1(CCCCC1)C[CH]2CCCCN2C                                                                                                                                                                                  :      3.8301:      6.2960:      8.0808:     -1.7848:      0.0000:    YES   
*:          23346:CCOC(=O)C1=C(C)N(CNC(C)C)C(=C1C)CNC(C)C                                                                                                                                                                             :      8.5020:     12.4520:     13.2458:     -0.7938:      0.0000:    YES   
*:          23351:CCN(CC)CCNC1=NC(=C2C=NNC2=N1)NCCN(CC)CC                                                                                                                                                                             :     15.2823:     18.2510:     20.7416:     -2.4906:      0.0001:    YES   
*:          23367:CCCCCCCCCCCCCCCCC#N                                                                                                                                                                                                 :     -0.5180:      2.6700:      3.2739:     -0.6039:      0.0001:    YES   
*:          23377:CCCCCCCCCC1=NC(C)(C)CN1C[CH](C)O                                                                                                                                                                                    :      3.3261:      8.8120:      7.5236:      1.2884:      0.0000:    YES   
*:          23388:CCCCCCCCCCCCCCCC(=O)OC                                                                                                                                                                                              :      0.4513:      2.0330:      4.3454:     -2.3124:      0.0000:    YES   
*:          23413:CCCCCCCCCCCCCCCCNC(N)=O                                                                                                                                                                                             :      3.1785:      7.2500:      7.3605:     -0.1105:      0.0000:    YES   
*:          23433:CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC                                                                                                                                                                                   :     10.7725:     16.7960:     15.7559:      1.0401:      0.0000:    YES   
*:          23435:O=C1C=CC(=O)N1C2=C3C=CC=C(N4C(=O)C=CC4=O)C3=CC=C2                                                                                                                                                                   :     10.6747:     16.9140:     15.6477:      1.2663:      0.0001:    YES   
*:          23460:[O-][N+](=O)C1=CC(=C(NN2C3=C(C=CC=C3)C4=CC=CC=C24)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                   :     11.1112:     11.5450:     16.1303:     -4.5853:      0.0002:    YES   
*:          23466:[O-][N+](=O)C1=C(C=CC=C1)N2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                :      6.2075:      6.7880:     10.7091:     -3.9211:      0.0001:    YES   
*:          23467:CC1=NC2=C(N1C3=CC=CC=C3)C(=O)C4=C(C=CC=C4)C2=O                                                                                                                                                                      :      7.6553:     14.0510:     12.3097:      1.7413:      0.0001:    YES   
*:          23470:[O-][N+](=O)C1=CC(=C(OC2=CC=C(C=C2)C3=CC=CC=C3)C=C1)[N+]([O-])=O                                                                                                                                                    :      6.9385:      9.8510:     11.5172:     -1.6662:      0.0001:    YES   
*:          23492:N#C[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                             :      3.6010:      7.7120:      7.8275:     -0.1155:      0.0001:    YES   
*:          23494:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CO4                                                                                                                                                                             :      4.5025:      5.5160:      8.8241:     -3.3081:      0.0001:    YES   
*:          23500:[O-][N+](=O)C1=CC=C(OC2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                  :      5.4107:      7.4470:      9.8282:     -2.3812:      0.0001:    YES   
*:          23561:OC1=C(C=C(O)C(=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      5.5961:     12.4630:     10.0332:      2.4298:      0.0001:    YES   
*:          23580:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=N3                                                                                                                                                                             :      3.5420:     11.7330:      7.7623:      3.9707:      0.0001:    YES   
*:          23599:COC1=C(OC)C=C(C=C1)C=C2N=C(OC2=O)C3=CC=CC=C3                                                                                                                                                                        :      7.2798:      8.9710:     11.8946:     -2.9236:      0.0001:    YES   
*:          23605:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=CC=C(NC3=CC=CC=C3)C=C2                                                                                                                                                                 :     10.5955:     14.8730:     15.5601:     -0.6871:      0.0001:    YES   
*:          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   
*:          23648:C[CH]1NC2=C(C=CC3=NC=CC=C23)C(=O)N1NC4=CC=CC=C4                                                                                                                                                                     :     10.1858:     15.8100:     15.1073:      0.7027:      0.0001:    YES   
*:          23657:N=C(NN=CC1=CC2=C(OCO2)C=C1)C(=N)NN=CC3=CC4=C(OCO4)C=C3                                                                                                                                                              :     14.1923:     19.2310:     19.5366:     -0.3056:      0.0002:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23663:COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                :      3.5487:      6.7470:      7.7697:     -1.0227:      0.0001:    YES   
*:          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   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                 :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    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   
*:          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   
*:          23719:COC1=CC=C(C=C1)[CH](N)C2=C3C=CC=CC3=CC=C2O                                                                                                                                                                          :      6.1735:     13.5270:     10.6715:      2.8555:      0.0001:    YES   
*:          23730:CCOC1=CC=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=C1                                                                                                                                                                 :     12.7525:     18.4080:     17.9448:      0.4632:      0.0001:    YES   
*:          23759:C[CH]1CN(CC2=CC=CC=C2)C(=O)N(C1=O)C3=CC=CC=C3                                                                                                                                                                       :      8.4110:      9.8960:     13.1451:     -3.2491:      0.0001:    YES   
*:          23765:[O-][N+](=O)C1=CC(=C(OC2=C(C=CC=C2)C3CCCCC3)C=C1)[N+]([O-])=O                                                                                                                                                       :      6.3464:      8.4340:     10.8626:     -2.4286:      0.0001:    YES   
*:          23772:O=C1CC(=O)N(CCC2=CC=CC=N2)C(=O)N1CCC3=CC=CC=N3                                                                                                                                                                      :      8.4684:     19.9590:     13.2086:      6.7504:      0.0001:    YES   
*:          23775:O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2N1)[CH](O)C3=NC4=CC=CC=C4N3                                                                                                                                                      :     17.9129:     20.0320:     23.6498:     -3.6178:      0.0002:    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   
*:          23821:CCCCOC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                            :      4.8476:      6.7140:      9.2056:     -2.4916:      0.0000:    YES   
*:          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   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      3.8349:     10.2700:      8.0861:      2.1839:      0.0001:    YES   
*:          23863:CC(C)[CH](NC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                     :      7.8049:     13.7330:     12.4751:      1.2579:      0.0001:    YES   
*:          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   
*:          23938:COC1=C(C=CC=C1)C=NNC(=N)C(=N)NN=CC2=C(OC)C=CC=C2                                                                                                                                                                    :     10.6491:     15.8180:     15.6194:      0.1986:      0.0001:    YES   
*:          23943:CCCC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      1.5358:      6.1210:      5.5444:      0.5766:      0.0000:    YES   
*:          23944:C[CH](O)C1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3                                                                                                                                                                            :      3.9404:      6.3190:      8.2027:     -1.8837:      0.0001:    YES   
*:          23947:CC(=O)OCCC1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                                                 :      2.9935:      5.6540:      7.1559:     -1.5019:      0.0000:    YES   
*:          23967:CC[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                         :      4.4114:      8.3120:      8.7234:     -0.4114:      0.0000:    YES   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                                                                                                :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23988:COC1=C(CC[CH]2CCNC3=C2C=CC=C3)C=CC=C1                                                                                                                                                                               :      4.8371:      7.6440:      9.1941:     -1.5501:      0.0001:    YES   
*:          23998:CCCCN[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                              :      3.9450:      8.0780:      8.2079:     -0.1299:      0.0000:    YES   
*:          24029:COC1=CC=CC(=C1O)C=NC2=C(C)C=C(O)C(=C2)C(C)C                                                                                                                                                                         :      6.8226:     12.8700:     11.3891:      1.4809:      0.0001:    YES   
*:          24037:COC1=C2O[CH]3C(=O)CC[C]4(O)[CH]5CC(=C2[C]34CCN5C)C=C1                                                                                                                                                               :      8.9404:     13.9750:     13.7304:      0.2446:      0.0004:    YES   
*:          24038:C[C]12CC[CH]3[CH](CCC4=C3C=C(C(=C4)O)[N+]([O-])=O)[CH]1CCC2=O                                                                                                                                                       :      6.0218:      8.3240:     10.5038:     -2.1798:      0.0002:    YES   
*:          24044:COC1=CC=CC(=C1OC)CC(=NO)C2=C(OC)C(=CC=C2)OC                                                                                                                                                                         :      7.9681:     12.3290:     12.6555:     -0.3265:      0.0001:    YES   
*:          24054:O=C(NCN1CCOCC1)NC2=CC(=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      9.3478:     13.4380:     14.1809:     -0.7429:      0.0001:    YES   
*:          24073:CCN(CC)C1=CC(=C(C=C1)N=C2C=CC(=O)C(=C2)C)C                                                                                                                                                                          :      5.3834:      8.0450:      9.7980:     -1.7530:      0.0001:    YES   
*:          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   
*:          24081:CCOC1=CC=C(NC(C)=NC2=CC=C(OCC)C=C2)C=C1                                                                                                                                                                             :      6.2979:      9.2460:     10.8090:     -1.5630:      0.0001:    YES   
*:          24089:COC1=C(NC(=O)NC2=CC(=C(O)C=C2C)C(C)C)C=CC=C1                                                                                                                                                                        :      9.7091:     14.8330:     14.5802:      0.2528:      0.0001:    YES   
*:          24099:CC1=CC=CC(=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                               :      6.8084:      7.5620:     11.3734:     -3.8114:      0.0001:    YES   
*:          24136:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                        :      5.0737:     10.6700:      9.4557:      1.2143:      0.0001:    YES   
*:          24143:C[CH](CC1=CC(=C(O)C=C1)O)[CH](C)CC2=CC(=C(O)C=C2)O                                                                                                                                                                  :      9.8121:     18.6350:     14.6941:      3.9409:      0.0001:    YES   
*:          24194:CN(C)C[C](C)(OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                        :      6.6983:     11.9630:     11.2517:      0.7113:      0.0001:    YES   
*:          24217:COC(=O)C(OC)=C1C(=O)N(C)C2=C(C=C(C)C(=C2)C)C1(C)C                                                                                                                                                                   :      6.5977:     10.0920:     11.1405:     -1.0485:      0.0001:    YES   
*:          24226:C[C]12CC[CH]3[CH](CCC4=C3C=C(C(=C4)O)[N+]([O-])=O)[CH]1CC[CH]2O                                                                                                                                                     :      6.5335:      9.3430:     11.0695:     -1.7265:      0.0002:    YES   
*:          24258:CN(C)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(C)C)C=C1                                                                                                                                                          :     12.2841:     12.5830:     17.4270:     -4.8440:      0.0001:    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   
*:          24324:COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3                                                                                                                                                                              :      7.0094:     13.7640:     11.5956:      2.1684:      0.0001:    YES   
*:          24325:COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3                                                                                                                                                                                 :      7.9863:     13.7640:     12.6756:      1.0884:      0.0001:    YES   
*:          24330:C1CN(CCO1)CCN2CC[CH](C2)C3=CNC4=C3C=CC=C4                                                                                                                                                                           :      9.6026:     14.7700:     14.4625:      0.3075:      0.0001:    YES   
*:          24405:CCCC[CH](CC)CNC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                               :      4.3397:      9.6040:      8.6442:      0.9598:      0.0000:    YES   
*:          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   
*:          24439:CCN(CC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                          :     10.1846:     17.6270:     15.1059:      2.5211:      0.0001:    YES   
*:          24487:CCCCCCCCCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                     :      1.9344:      4.5800:      5.9851:     -1.4051:      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   
*:          24505:CCCCN(CCCC)C(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                  :      2.7196:      6.9430:      6.8531:      0.0899:      0.0000:    YES   
*:          24514:CCC[CH](O)[CH](C(=O)OCCN(CC)CC)C1=CC=CC=C1                                                                                                                                                                          :      6.2113:     11.7280:     10.7133:      1.0147:      0.0000:    YES   
*:          24545:CCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCC                                                                                                                                                                 :     11.3179:      9.7750:     16.3588:     -6.5838:      0.0001:    YES   
*:          24551:CCCCCCCCCCCCC=C[CH]1CC(=O)OC1=O                                                                                                                                                                                     :      1.5437:      3.1370:      5.5531:     -2.4161:      0.0000:    YES   
*:          24554:CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC                                                                                                                                                                                :      5.2963:      8.1790:      9.7018:     -1.5228:      0.0000:    YES   
*:          24571:CCN(CC)C(N(CC)CC)C(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                              :      7.2852:     10.4410:     11.9005:     -1.4595:      0.0000:    YES   
*:          24573:CCN(CC)CC(CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                             :      8.4455:     13.7830:     13.1832:      0.5998:      0.0000:    YES   
*:          24575:CCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                 :      6.7309:     15.8040:     11.2878:      4.5162:      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   
*:          24627:C[CH]1C[CH](CC(C)(C)C1)N(N=O)[CH]2C[CH](C)CC(C)(C)C2                                                                                                                                                                :      1.9449:      4.4290:      5.9967:     -1.5677:      0.0001:    YES   
*:          24631:CCCCCC[C](C)(O)C#C[C](C)(O)CCCCCC                                                                                                                                                                                   :      2.5629:      6.1200:      6.6799:     -0.5599:      0.0001:    YES   
*:          24647:CCCCCCC(=O)C[CH](O)[CH](O)CCCCCCCC(O)=O                                                                                                                                                                             :      6.6018:     13.5850:     11.1450:      2.4400:      0.0000:    YES   
*:          24664:CCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO                                                                                                                                                                                    :      2.4575:      8.6880:      6.5634:      2.1246:      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   
*:          24723:CCCCNCCCN(CCCC)CCCNCCCC                                                                                                                                                                                             :      5.7911:     10.1300:     10.2487:     -0.1187:      0.0000:    YES   
*:          24731:[O-][N+](=O)C1=CC(=C(NN=C2C3=C(C=CC=C3)C4=CC=CC=C24)C=C1)[N+]([O-])=O                                                                                                                                               :      8.6199:     11.4050:     13.3761:     -1.9711:      0.0002:    YES   
*:          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   
*:          24742:OC1=CC=C(C=C1)N=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                         :      4.4781:      9.5410:      8.7972:      0.7438:      0.0001:    YES   
*:          24743:O=C(N1C2=CC=CC=C2C3=CC=CC=C13)C4=CC=CC=C4                                                                                                                                                                           :      4.0516:      8.6600:      8.3256:      0.3344:      0.0001:    YES   
*:          24750:[O-][N+](=O)C1=CC=C(SC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C=C1                                                                                                                                                             :      5.4875:     10.3510:      9.9132:      0.4378:      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   
*:          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   
*:          24795:OC1=CC=C(C=C1)C2(OS(=O)(=O)C3=CC=CC=C23)C4=CC=C(O)C=C4                                                                                                                                                              :     10.2848:     16.6820:     15.2166:      1.4654:      0.0001:    YES   
*:          24812:CC1=CC(=C(C(C2=CC=C(C=C2)[N+]([O-])=O)C3=C(O)C=C(C)OC3=O)C(=O)O1)O                                                                                                                                                  :     13.2614:     12.6820:     18.5074:     -5.8254:      0.0001:    YES   
*:          24817:NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                :     27.4090:     33.4510:     34.1481:     -0.6971:      0.0003:    YES   
*:          24842:NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                         :     14.7407:     21.2600:     20.1428:      1.1172:      0.0001:    YES   
*:          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   
*:          24846:CC1=C(C=CC=C1)C2=NC3=C(N)N=C(N=C3N=C2N)C4=CC=CC=C4                                                                                                                                                                  :     10.5800:     18.9030:     15.5431:      3.3599:      0.0001:    YES   
*:          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   
*:          24878:OC(CC1=CC=CC=N1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      3.3037:     11.6090:      7.4988:      4.1102:      0.0001:    YES   
*:          24881:O=C([CH](C1=CC=CC=C1)[N+]2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                     :      8.9610:     14.7900:     13.7532:      1.0368:      0.0001:    YES   
*:          24882:O=C1[CH](CCC2=C1C=CC3=C2C=CC=C3)[N+]4=CC=CC=C4                                                                                                                                                                      :      9.7157:     14.9000:     14.5875:      0.3125:      0.0001:    YES   
*:          24883:OC(CC1=CC=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      4.2347:     11.6090:      8.5282:      3.0808:      0.0001:    YES   
*:          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   
*:          24895:O=C1C2=C(C=CC=C2)C(=O)C3=C(C=CC=C13)N4CCCCC4                                                                                                                                                                        :      5.3285:     10.2830:      9.7374:      0.5456:      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   
*:          24944:C[CH]1C(=O)C(=C(C2=CC=CC=C2)[C]1(O)C3=CC=CC=C3)C                                                                                                                                                                    :      5.1057:     11.3050:      9.4910:      1.8140:      0.0001:    YES   
*:          24964:COC1=C(O)C=CC(=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C                                                                                                                                                                        :     12.1544:     17.6820:     17.2835:      0.3985:      0.0001:    YES   
*:          24971:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=C(SC)C=C3                                                                                                                                                                     :     10.9675:     17.4720:     15.9715:      1.5005:      0.0001:    YES   
*:          24978:CC[N+]1=C2C=C(N)C3=C(C=CC=C3)C2=NC4=CC(=CC=C14)C                                                                                                                                                                    :     13.6483:     16.5230:     18.9351:     -2.4121:      0.0002:    YES   
*:          24983:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O                                                                                                                                                  :     22.5359:     32.6560:     28.7607:      3.8953:      0.0001:    YES   
*:          24992:CCOC(=O)C1=CC=C(NC=NC2=CC=C(C=C2)C(=O)OCC)C=C1                                                                                                                                                                      :      8.6507:     11.2960:     13.4101:     -2.1141:      0.0001:    YES   
*:          24997:CC1=C(NC(=O)NCC2=CC=CO2)C=CC(=C1)NC(=O)NCC3=CC=CO3                                                                                                                                                                  :     15.7000:     21.7850:     21.2034:      0.5816:      0.0001:    YES   
*:          24998:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC=CC4=CC=CC=C4)N=CN=C23                                                                                                                                                      :     13.9704:     19.6780:     19.2912:      0.3868:      0.0002:    YES   
*:          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   
*:          25021:OC[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                           :      8.7382:     15.2470:     13.5068:      1.7402:      0.0001:    YES   
*:          25032:CC1=CC2=C(C=CC=C2)C=[N+]1CCCC3=CC=CC=C3                                                                                                                                                                             :      8.5768:     11.6360:     13.3284:     -1.6924:      0.0001:    YES   
*:          25039:CCC1=CC=C(C=C1)C(=O)CN2CCCC3=C2C=CC=C3                                                                                                                                                                              :      4.8151:      6.6680:      9.1698:     -2.5018:      0.0001:    YES   
*:          25066:CCOC(=O)C1=CC=C(C=C1)N(C[CH]2CO2)S(=O)(=O)C3=CC=C(C)C=C3                                                                                                                                                            :      8.7347:     10.0110:     13.5030:     -3.4920:      0.0001:    YES   
*:          25071:NC(=O)CCN(CCC(N)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                      :     10.2538:     15.7670:     15.1824:      0.5846:      0.0001:    YES   
*:          25094:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCNC[CH](O)CO)C=C1                                                                                                                                                                     :     12.1368:     19.5070:     17.2641:      2.2429:      0.0001:    YES   
*:          25121:CCOC(=O)[CH](CC)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                        :      4.6108:      9.8860:      8.9439:      0.9421:      0.0001:    YES   
*:          25157:O[CH](CN1CCOCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      5.1869:     12.9790:      9.5808:      3.3982:      0.0001:    YES   
*:          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   
*:          25236:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3C=C2)O                                                                                                                                                               :      4.6677:     10.7800:      9.0068:      1.7732:      0.0002:    YES   
*:          25248:CC12CC3OC34C(CCC5=CC(=O)CCC45C)C1CCC2=O                                                                                                                                                                             :      3.8473:     10.3440:      8.0999:      2.2441:      0.0003:    YES   
*:          25250:C[C]12CC[C]3(O)[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                                                                                                :      4.6360:     12.2000:      8.9718:      3.2282:      0.0002:    YES   
*:          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   
*:          25273:CN(C)CCOC1=C(CC2=C(C)C=CC=C2)C=CC=C1C                                                                                                                                                                               :      3.4443:      7.6420:      7.6542:     -0.0122:      0.0000:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                        :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    YES   
*:          25284:CCCCCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                             :      6.2467:     10.0530:     10.7525:     -0.6995:      0.0000:    YES   
*:          25302:CC[CH](O)[C](CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                       :      5.2405:     13.3280:      9.6401:      3.6879:      0.0001:    YES   
*:          25308:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N(C2CCCCC2)C3CCCCC3                                                                                                                                                                   :      6.1251:      9.8570:     10.6180:     -0.7610:      0.0001:    YES   
*:          25347:CC1=CC=C(C=C1)S(=O)(=O)O[CH]2[CH](O[CH]3OC(C)(C)O[CH]23)[CH]4COC(C)(C)O4                                                                                                                                            :     11.2270:     16.2370:     16.2583:     -0.0213:      0.0002:    YES   
*:          25352:CC[N+](C)(CC)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      6.7357:     14.3960:     11.2931:      3.1029:      0.0001:    YES   
*:          25411:CCCCCC(=CC1=CC=CC=C1)[CH]2OC[CH](COCC)O2                                                                                                                                                                            :      2.4782:      6.8790:      6.5863:      0.2927:      0.0000:    YES   
*:          25421:CCN(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                :      3.4711:      7.5240:      7.6839:     -0.1599:      0.0000:    YES   
*:          25437:CC1=C(C)C=C(NC[CH]2OC(C)(C)O[CH]2[CH]3COC(C)(C)O3)C=C1                                                                                                                                                              :      7.2119:     12.2920:     11.8195:      0.4725:      0.0001:    YES   
*:          25451:CCCN(CCC)C[CH](O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                          :     10.0448:     17.5030:     14.9514:      2.5516:      0.0001:    YES   
*:          25453:NCCCN1CCN(CCCNC2=C3N=CC=CC3=CC=C2)CC1                                                                                                                                                                               :     10.1875:     19.6090:     15.1091:      4.4999:      0.0001:    YES   
*:          25459:CC1=CC(=C(O)C(=C1)CN2CCCCC2)CN3CCCCC3                                                                                                                                                                               :      7.4873:     12.7060:     12.1240:      0.5820:      0.0001:    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   
*:          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   
*:          25535:C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1C[CH](O)C2                                                                                                                                                           :      3.6879:      6.2150:      7.9236:     -1.7086:      0.0002:    YES   
*:          25536:CC[CH]1C[CH](C(C)=C)C(=C1C)CC[CH](C)OC(=O)C(C)C                                                                                                                                                                     :      0.5843:      2.1100:      4.4924:     -2.3824:      0.0000:    YES   
*:          25547:CCN(CC)CC1=CC(=CC=C1O)C(C)(C)CC(C)(C)C                                                                                                                                                                              :      3.1836:      8.3630:      7.3661:      0.9969:      0.0000:    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   
*:          25583:CCCCCCCCCCCC(=O)OCCC[CH]1CCCO1                                                                                                                                                                                      :      0.7620:      5.0970:      4.6889:      0.4081:      0.0000:    YES   
*:          25607:CCCCCCCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                           :      1.3761:      6.2640:      5.3678:      0.8962:      0.0000:    YES   
*:          25609:CCCCCCCCCC[N+]1(C)C[CH]2CCCC[CH]2C1                                                                                                                                                                                 :      4.6526:     11.4450:      8.9901:      2.4549:      0.0000:    YES   
*:          25614:CCCCCCCCN(CCCCCCCC)C(=O)[CH](C)O                                                                                                                                                                                    :      2.7970:      6.2290:      6.9386:     -0.7096:      0.0000:    YES   
*:          25620:CCCCCCCCCCCCCCCCNC1=NOC[CH]1N                                                                                                                                                                                       :      3.5889:      8.8700:      7.8142:      1.0558:      0.0001:    YES   
*:          25621:CCCCCCCCCCCCCCCCCCNC(N)=O                                                                                                                                                                                           :      2.8864:      7.0040:      7.0376:     -0.0336:      0.0000:    YES   
*:          25623:CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O                                                                                                                                                                               :     10.7183:     21.4090:     15.6959:      5.7131:      0.0000:    YES   
*:          25703:COC1=CC=C(C=C1)N=C2C3=CC=CC=C3C4=CC=C(C=C24)[N+]([O-])=O                                                                                                                                                            :      5.4436:      9.1890:      9.8646:     -0.6756:      0.0002:    YES   
*:          25752:O=C1O[C](SC2=CC=CC=C2)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                     :      5.0886:      8.6600:      9.4721:     -0.8121:      0.0001:    YES   
*:          25762:OC1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(O)C=C4                                                                                                                                                                  :      9.0235:     15.0470:     13.8223:      1.2247:      0.0001:    YES   
*:          25800:CN1C2=C(SC3=C1C=CC(=C3)C=C4SC(=S)N(CC=C)C4=O)C=CC=C2                                                                                                                                                                :      7.7905:     12.2020:     12.4591:     -0.2571:      0.0002:    YES   
*:          25839:CC1=CC=C(SC2=CC(=O)C(=CC2=O)SC3=CC=C(C)C=C3)C=C1                                                                                                                                                                    :      5.0899:     13.1210:      9.4736:      3.6474:      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   
*:          25851:CN1C2=C(C=CC=C2)C(O)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                       :      7.1320:     10.5900:     11.7312:     -1.1412:      0.0001:    YES   
*:          25860:CC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                :      9.9677:      9.1790:     14.8661:     -5.6871:      0.0002:    YES   
*:          25870:C1CC2=C(C=CC=C2)C(=C1)C3=CCCC4=C3C=CC=C4                                                                                                                                                                            :      2.3768:      4.0420:      6.4741:     -2.4321:      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   
*:          25892:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=C(O)C=C(O)C=C3)C                                                                                                                                                               :     11.7862:     15.2770:     16.8765:     -1.5995:      0.0001:    YES   
*:          25908:NC1=NC=CC(=N1)NC2=CC=C(OC3=CC=C(NC4=CC=NC(=N4)N)C=C3)C=C2                                                                                                                                                           :     18.5686:     21.2350:     24.3747:     -3.1397:      0.0002:    YES   
*:          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   
*:          25922:O[CH](C1=CC=CC=C1)C2=C(C=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                                                                   :      6.0883:     10.2430:     10.5773:     -0.3343:      0.0001:    YES   
*:          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   
*:          25938:OCC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                    :     14.3274:     17.4670:     19.6859:     -2.2189:      0.0001:    YES   
*:          25939:COC(=O)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)C(=O)OC                                                                                                                                                        :     10.7346:     11.2100:     15.7139:     -4.5039:      0.0001:    YES   
*:          25947:CC1=CC=C(C=C1)C(O)(C2=CC=C(C)C=C2)C3=CC=CC=N3                                                                                                                                                                       :      4.9103:     11.6460:      9.2750:      2.3710:      0.0001:    YES   
*:          25948:CC1=CC2=CC=CC=C2C=[N+]1[CH]3CCC4=C(C=CC=C4)C3=O                                                                                                                                                                     :      9.2174:     14.8570:     14.0366:      0.8204:      0.0002:    YES   
*:          25949:O=C(C1=CC=CC=C1)C2=C[N+](=CC=C2)CCC3=CC=CC=C3                                                                                                                                                                       :      9.0113:     14.2360:     13.8088:      0.4272:      0.0001:    YES   
*:          26015:OCCN[CH](CC1=CC=CC=C1)C2=C(O)C=CC3=CC=CC=C23                                                                                                                                                                        :      7.1378:     16.1490:     11.7375:      4.4115:      0.0001:    YES   
*:          26023:CCN(CC)CCOC1=C(O)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                   :      8.7230:     13.5440:     13.4900:      0.0540:      0.0001:    YES   
*:          26027:CCC1(CC)C(=O)N=C(NC2=CC=CC=C2)N(C1=O)C3=CC=CC=C3                                                                                                                                                                    :      9.3986:     11.9430:     14.2369:     -2.2939:      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   
*:          26076:CC[C](C)(OC(=O)C1=CC=C(C=C1)C(=O)O[C](C)(CC)C#C)C#C                                                                                                                                                                 :      5.7845:      7.2340:     10.2414:     -3.0074:      0.0002:    YES   
*:          26088:COCOC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OCOC)C(=C2)OC                                                                                                                                                                  :      8.4236:     16.8860:     13.1590:      3.7270:      0.0001:    YES   
*:          26089:COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(OC)C(=C2)OC)OC                                                                                                                                                             :     12.0834:     13.2230:     17.2050:     -3.9820:      0.0001:    YES   
*:          26095:CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                                 :      3.6042:      8.2920:      7.8311:      0.4609:      0.0001:    YES   
*:          26105:O=C(SCCN1CCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      3.8080:      9.6820:      8.0564:      1.6256:      0.0001:    YES   
*:          26108:CN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                       :      5.5416:      9.2330:      9.9729:     -0.7399:      0.0001:    YES   
*:          26150:C(CNCC=CC1=CC=CC=C1)NCC=CC2=CC=CC=C2                                                                                                                                                                                :      5.9989:     10.7640:     10.4785:      0.2855:      0.0001:    YES   
*:          26221:C1CCN(CC1)C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      4.8433:      8.4180:      9.2010:     -0.7830:      0.0001:    YES   
*:          26227:CC(C)C1=CC=C(C=C1)C=NC2=C(C)C=C(O)C(=C2)C(C)C                                                                                                                                                                       :      4.1780:      7.3700:      8.4654:     -1.0954:      0.0000:    YES   
*:          26234:O[CH]([CH](CC1=CC=CC=C1)N2CCCCC2)C3=CC=CC=C3                                                                                                                                                                        :      4.4720:     10.8010:      8.7904:      2.0106:      0.0001:    YES   
*:          26246:CCCCN(CCO)[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                         :      5.3326:     12.0510:      9.7418:      2.3092:      0.0001:    YES   
*:          26266:CCN(CCO)[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                   :      8.3463:     14.7520:     13.0736:      1.6784:      0.0001:    YES   
*:          26275:C[CH](N1CCN(CC1)[CH](C)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      4.8704:      9.9140:      9.2309:      0.6831:      0.0001:    YES   
*:          26289:C[CH]1CN(CCO)CCN1C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                          :      6.7200:     14.3520:     11.2756:      3.0764:      0.0001:    YES   
*:          26298:CCN(CC)C1=CC=C(NC(=O)C2=CC(=C(OC)C(=C2)OC)OC)C=C1                                                                                                                                                                   :     10.8673:     14.1490:     15.8607:     -1.7117:      0.0001:    YES   
*:          26313:CN1C(=O)N(C)C2=C(N=C(CCCCCCC3=NC4=C(N3)N(C)C(=O)N(C)C4=O)N2)C1=O                                                                                                                                                    :     19.5192:     24.9170:     25.4256:     -0.5086:      0.0002:    YES   
*:          26325:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                                 :      3.1409:      5.7800:      7.3188:     -1.5388:      0.0001:    YES   
*:          26326:CCCC1=C(O)C=C(CSCC2=CC=C(C(C)C)C(=C2)O)C=C1                                                                                                                                                                         :      5.8504:     12.6780:     10.3143:      2.3637:      0.0001:    YES   
*:          26339:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2                                                                                                                                                                    :      2.3419:      5.0030:      6.4356:     -1.4326:      0.0001:    YES   
*:          26349:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(N=C=O)[CH]3CC2                                                                                                                                                                  :      2.1451:      3.5210:      6.2180:     -2.6970:      0.0001:    YES   
*:          26354:C[CH]1CCCN1CCSC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                     :      4.2509:      8.2620:      8.5461:     -0.2841:      0.0001:    YES   
*:          26359:COC1=C(C[CH](C)N[CH](C)CC2=C(OC)C=CC=C2)C=CC=C1                                                                                                                                                                     :      3.7581:      8.9280:      8.0012:      0.9268:      0.0001:    YES   
*:          26372:CC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                                                :     13.7071:     21.8010:     19.0001:      2.8009:      0.0001:    YES   
*:          26381:C(CCCNCC1=CC=CC=C1)CCNCC2=CC=CC=C2                                                                                                                                                                                  :      5.8059:      9.9960:     10.2651:     -0.2691:      0.0000:    YES   
*:          26391:CCCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCCC)C=C1                                                                                                                                                            :     10.4826:     12.7750:     15.4353:     -2.6603:      0.0001:    YES   
*:          26392:CC(C)NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C=C1                                                                                                                                                        :     10.0001:     12.7750:     14.9020:     -2.1270:      0.0001:    YES   
*:          26396:CC(C)C1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                         :      2.3046:      4.5640:      6.3943:     -1.8303:      0.0001:    YES   
*:          26404:C[CH]1C=C2[CH]3CC[CH](O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                           :      3.0367:      8.3130:      7.2036:      1.1094:      0.0002:    YES   
*:          26463:CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1                                                                                                                                                                 :      3.1209:      5.1700:      7.2968:     -2.1268:      0.0001:    YES   
*:          26487:CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCC                                                                                                                                                                               :      3.4164:      5.4200:      7.6235:     -2.2035:      0.0000:    YES   
*:          26502:CCCN(CCC)C(=O)[CH](C1=CC=CC=C1)C2(O)CCCCC2                                                                                                                                                                          :      5.3509:     11.9240:      9.7621:      2.1619:      0.0001:    YES   
*:          26507:CCCOC1=CC(=C(C(=O)OCC[CH](C)N2CCCC2)C(=C1)C)C                                                                                                                                                                       :      4.5283:      8.4010:      8.8527:     -0.4517:      0.0001:    YES   
*:          26552:CC(C)CCOCC1=CC2=C(C=C1)C(C)(C)CCC2(C)C                                                                                                                                                                              :      0.0741:      3.1970:      3.9284:     -0.7314:      0.0000:    YES   
*:          26584:CCCCCCCCCCCCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                                              :      2.4249:      5.8210:      6.5273:     -0.7063:      0.0001:    YES   
*:          26617:CCCCCCCCCCCCNCC1=CC=C(O)C(=C1)OC                                                                                                                                                                                    :      5.7806:      9.7280:     10.2371:     -0.5091:      0.0000:    YES   
*:          26626:CCCCCCCCC=CCCCCCCCC(=O)OC=C                                                                                                                                                                                         :      0.5717:      1.0200:      4.4785:     -3.4585:      0.0000:    YES   
*:          26631:CCCCCC=CCC=CCCCCCCCC(=O)OCC                                                                                                                                                                                         :      0.5717:      1.7750:      4.4785:     -2.7035:      0.0000:    YES   
*:          26648:CCN(CC)CCOC(=O)C(C1CCCC1)C(=O)OCCN(CC)CC                                                                                                                                                                            :      7.2911:     11.9910:     11.9071:      0.0839:      0.0000:    YES   
*:          26660:CCC[CH](CC)C(=O)OCCCSCCCOC(=O)[CH](CC)CCC                                                                                                                                                                           :      2.6908:      6.6290:      6.8213:     -0.1923:      0.0000:    YES   
*:          26674:CCCCCCCCCCCCCCCCNC(=S)NCC=C                                                                                                                                                                                         :      1.8306:      4.1540:      5.8703:     -1.7163:      0.0000:    YES   
*:          26676:CCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                           :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26696:CCCCCCCCCCCCCCCCNC(=O)NCCC                                                                                                                                                                                          :      3.9082:      6.6640:      8.1672:     -1.5032:      0.0000:    YES   
*:          26715:[O-][N+](=O)C1=CC2=C(C=C1)C(=O)N(C3C4=C(OC5=C3C=CC=C5)C=CC=C4)C2=O                                                                                                                                                  :     11.1429:     13.2420:     16.1653:     -2.9233:      0.0003:    YES   
*:          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   
*:          26730:NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)C4=CC=CC=C4)C=C1                                                                                                                                                              :     10.9268:     18.5930:     15.9264:      2.6666:      0.0001:    YES   
*:          26742:O=C(NC1=C2C=CC=CC2=CC=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                                        :      6.0065:     10.9360:     10.4869:      0.4491:      0.0001:    YES   
*:          26751:O=CC1=CC=C(C=C1)N(C2=CC=C(C=O)C=C2)C3=CC=C(C=O)C=C3                                                                                                                                                                 :      6.7939:     13.0770:     11.3574:      1.7196:      0.0001:    YES   
*:          26789:OC1=C(C=CC=C1)C(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                   :      5.1165:     13.9590:      9.5030:      4.4560:      0.0001:    YES   
*:          26818:OC(=O)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1                                                                                                                                                               :      6.9205:     13.7450:     11.4973:      2.2477:      0.0001:    YES   
*:          26834:C1[CH](N(N=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                    :      5.5931:      6.4000:     10.0298:     -3.6298:      0.0001:    YES   
*:          26880:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C(=O)C4=CC=CC=C4                                                                                                                                                                 :      5.4474:     10.2360:      9.8687:      0.3673:      0.0001:    YES   
*:          26881:CN(C1=CC2=C(C=C1)C3=CC=CC=C3C2)S(=O)(=O)C4=CC=C(C)C=C4                                                                                                                                                              :      7.8823:      6.7850:     12.5607:     -5.7757:      0.0001:    YES   
*:          26910:CC1=C(C=CC=C1)C(O)(C2=CC=CC=C2)C3=C(C)C=CC=C3                                                                                                                                                                       :      4.4221:      8.7620:      8.7353:      0.0267:      0.0001:    YES   
*:          26930:C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      4.0078:      7.7170:      8.2773:     -0.5603:      0.0001:    YES   
*:          26966:OC(C[N+]1=C2C=CC=CC2=CC=C1)C[N+]3=C4C=CC=CC4=CC=C3                                                                                                                                                                  :     16.8281:     18.7240:     22.4505:     -3.7265:      0.0001:    YES   
*:          26988:COC1=CC(=CC(=C1OC)OC)C[CH](CC(=O)C2=CC3=C(OCO3)C=C2)C(O)=O                                                                                                                                                          :     10.3155:     17.6020:     15.2506:      2.3514:      0.0001:    YES   
*:          27008:CC[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC=C(C=C3)N(C)C                                                                                                                                                                       :     10.8362:     14.1480:     15.8263:     -1.6783:      0.0001:    YES   
*:          27017:O=C(N[CH](CC1=CC=CC=C1)C(=O)N2CCCCC2)C3=CC=CC=C3                                                                                                                                                                    :      6.4318:     10.9070:     10.9571:     -0.0501:      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   
*:          27051:CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      4.4563:      9.6680:      8.7730:      0.8950:      0.0000:    YES   
*:          27054:CCN1CCC2(CC1)O[CH]([CH](O2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                  :      7.7184:     10.0060:     12.3794:     -2.3734:      0.0001:    YES   
*:          27055:CCN(CC)C[CH]1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                    :      6.2318:      9.1100:     10.7360:     -1.6260:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          27143:C[CH]1COC[CH](C)N1C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                   :      3.9749:     10.3500:      8.2409:      2.1091:      0.0001:    YES   
*:          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   
*:          27160:C[CH](O)CN(C[CH](C)O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                             :      8.3086:     13.8760:     13.0319:      0.8441:      0.0001:    YES   
*:          27170:CC[CH]1CN1C(=O)C2=CC(=CC(=C2)C(=O)N3C[CH]3CC)C(=O)N4C[CH]4CC                                                                                                                                                        :     10.8939:     16.5060:     15.8901:      0.6159:      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   
*:          27203:CCCCCC[CH](O)C1=CC2=C(C=C1)C=C3CCCCC3=C2                                                                                                                                                                            :      2.9471:      6.9590:      7.1046:     -0.1456:      0.0001:    YES   
*:          27210:CC(C)(C)C1=CC(=C(O)C=C1)CC2=C(O)C=CC(=C2)C(C)(C)C                                                                                                                                                                   :      5.4278:     10.4610:      9.8471:      0.6139:      0.0001:    YES   
*:          27227:CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                      :      5.8235:     11.4120:     10.2846:      1.1274:      0.0002:    YES   
*:          27258:C[CH]1CCN(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)[CH]1C                                                                                                                                                               :      4.3958:      7.6900:      8.7062:     -1.0162:      0.0001:    YES   
*:          27263:C[CH]1CCCN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                    :      3.6511:      7.6900:      7.8829:     -0.1929:      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   
*:          27278:CN(C)CCOC(COC1=CC=C(C)C=C1)COC2=CC=C(C)C=C2                                                                                                                                                                         :      3.9770:     10.6420:      8.2432:      2.3988:      0.0000:    YES   
*:          27284:CCCN1CCN(CCOC(=O)NC2=C3C=CC=CC3=CC=C2)C[CH]1C                                                                                                                                                                       :      9.4280:     15.0210:     14.2695:      0.7515:      0.0001:    YES   
*:          27341:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1C[CH](O)[CH]2C(=O)CO                                                                                                                                               :      7.6453:     10.8700:     12.2986:     -1.4286:      0.0002:    YES   
*:          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   
*:          27386:CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                          :      2.9280:      7.9320:      7.0835:      0.8485:      0.0002:    YES   
*:          27448:CCCCCOC1=CC=C(OCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                           :      8.4311:     12.9870:     13.1674:     -0.1804:      0.0001:    YES   
*:          27465:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCCO[C]4(C)CC[CH]23)C1                                                                                                                                                        :      2.0537:      5.9170:      6.1170:     -0.2000:      0.0002:    YES   
*:          27481:CCCCCCCCCCCCCCCC1=CC(=CC=C1)O                                                                                                                                                                                       :      0.4124:      4.4850:      4.3024:      0.1826:      0.0000:    YES   
*:          27489:C[CH](O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                      :      3.5905:      5.9670:      7.8159:     -1.8489:      0.0002:    YES   
*:          27573:O=C1C2=CC=CC3=C2C4=C(C=C3)C(=O)C5=CC=CC6=C5C4=C1C=C6                                                                                                                                                                :      6.7576:     10.9750:     11.3172:     -0.3422:      0.0003:    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   
*:          27627:O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                    :      3.7429:     10.7120:      7.9844:      2.7276:      0.0001:    YES   
*:          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   
*:          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   
*:          27736:CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)=NNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                            :      7.9000:     10.5780:     12.5803:     -2.0023:      0.0001:    YES   
*:          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   
*:          27750:CC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      4.6817:      6.9140:      9.0223:     -2.1083:      0.0001:    YES   
*:          27758:COC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)[CH](C)S(=O)(=O)C3=CC=CC=C3                                                                                                                                                       :      7.8676:     10.7260:     12.5444:     -1.8184:      0.0001:    YES   
*:          27774:CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                          :      8.2307:      9.4670:     12.9458:     -3.4788:      0.0001:    YES   
*:          27775:CN(C1C2=C(OC3=C1C=CC=C3)C=CC=C2)S(=O)(=O)C4=CC(=C(C)C=C4)C                                                                                                                                                          :      9.3187:      8.7960:     14.1486:     -5.3526:      0.0002:    YES   
*:          27780:CNC(=NC1=CC=C(C)C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      6.0817:      8.5800:     10.5701:     -1.9901:      0.0001:    YES   
*:          27795:OCCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCO                                                                                                                                                             :     13.5713:     20.2240:     18.8500:      1.3740:      0.0002:    YES   
*:          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   
*:          27824:COC1=CC=C(C=C1OC)C2=C(C=C(O)C3=C(OC)C(=C(OC)C=C23)OC)C(O)=O                                                                                                                                                         :     12.7270:     19.2130:     17.9166:      1.2964:      0.0001:    YES   
*:          27829:C(CC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                          :      3.8618:      7.5930:      8.1159:     -0.5229:      0.0001:    YES   
*:          27833:O[CH](CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                      :      5.8272:     12.0300:     10.2887:      1.7413:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          27903:CC1(C)O[CH]2O[CH]3[CH](CNC4=CC=CC=C4)O[CH](O[CH]3[CH]2O1)C5=CC=CC=C5                                                                                                                                                :     11.7453:     16.9030:     16.8313:      0.0717:      0.0003:    YES   
*:          27909:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3                                                                                                                                                                      :      5.2991:      9.6230:      9.7048:     -0.0818:      0.0001:    YES   
*:          27935:COC1=CC=C(C=C1OC)[CH]2[CH]3COC[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                                                                                            :      6.5164:     11.3620:     11.0506:      0.3114:      0.0001:    YES   
*:          27948:CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                         :      5.8891:     10.5320:     10.3571:      0.1749:      0.0001:    YES   
*:          27955:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC3=CC=CC=C3                                                                                                                                                                        :      8.9108:     14.5290:     13.6977:      0.8313:      0.0001:    YES   
*:          27969:CC[CH]1CN2CC[C]3([CH]2C[CH]1C(=COC)C(=O)OC)C(=O)NC4=CC=CC=C34                                                                                                                                                       :      9.8003:     15.5380:     14.6810:      0.8570:      0.0001:    YES   
*:          27972:O=S(=O)(N1CCOCC1)C2=CC=C(OCCOC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C=C2                                                                                                                                                    :     12.1325:     16.9100:     17.2594:     -0.3494:      0.0002:    YES   
*:          27982:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C)C#C                                                                                                                                                         :      3.8513:      7.4240:      8.1042:     -0.6802:      0.0002:    YES   
*:          27983:COC(=O)C=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                        :      4.1134:     10.1910:      8.3940:      1.7970:      0.0002:    YES   
*:          27990:CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2(C)CCCC3=C2C=CC=C3                                                                                                                                                                  :      8.7643:     15.5330:     13.5357:      1.9973:      0.0001:    YES   
*:          28001:CC(=O)O[CH]1C[N+](C)(C)CCCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                :     10.0577:     17.2520:     14.9656:      2.2864:      0.0001:    YES   
*:          28005:CN1[CH](CCC[CH]1CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3                                                                                                                                                                   :      7.3044:     14.0830:     11.9218:      2.1612:      0.0001:    YES   
*:          28025:CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C                                                                                                                                                                    :      5.6570:     12.7030:     10.1005:      2.6025:      0.0001:    YES   
*:          28038:CC(C=O)=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                             :      2.2593:      6.9910:      6.3443:      0.6467:      0.0002:    YES   
*:          28043:C[CH]1C[C]2(C)[CH]3[CH](CCC2=CC1=O)[CH]4CC[CH](C(C)=O)[C]4(C)CC3=O                                                                                                                                                  :      2.4190:     10.4830:      6.5208:      3.9622:      0.0002:    YES   
*:          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   
*:          28080:CCOC1=CC=C(C=C1OCC)[CH](CC2=CC=CC=C2)N(CCO)CCO                                                                                                                                                                      :      5.7504:     14.3380:     10.2037:      4.1343:      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   
*:          28140:CCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                          :      6.1947:     14.2810:     10.6949:      3.5861:      0.0001:    YES   
*:          28165:CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[C](C)(O)C[C]12C                                                                                                                                                  :      3.6538:     11.2450:      7.8859:      3.3591:      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   
*:          28173:CCCCCC[CH]1C=C[CH](CCCCCCCC(O)=O)[CH]2[CH]1C(=O)OC2=O                                                                                                                                                               :      4.8050:      8.2520:      9.1586:     -0.9066:      0.0001:    YES   
*:          28183:CCCCCCCCOC(=O)C1=CC=C(OCCCN2CCOCC2)C=C1                                                                                                                                                                             :      4.8211:     10.0490:      9.1764:      0.8726:      0.0000:    YES   
*:          28192:CCCCN(CC(C)C)C[CH](O)CNC1=C2N=C(C)C=CC2=CC(=C1)OC                                                                                                                                                                   :      9.4898:     17.2150:     14.3378:      2.8772:      0.0001:    YES   
*:          28203:CCOC(=O)N1CCN(CCCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                                                       :      5.0826:     11.5930:      9.4654:      2.1276:      0.0001:    YES   
*:          28229:CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC)S(O)(=O)=O                                                                                                                                                                          :      4.4783:      8.0610:      8.7974:     -0.7364:      0.0000:    YES   
*:          28253:CCCC[CH](CC)C(=O)OCCCNC(=O)[CH](C)OC(=O)[CH](CC)CCCC                                                                                                                                                                :      6.4824:     10.1610:     11.0130:     -0.8520:      0.0001:    YES   
*:          28283:CCCCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                         :     -0.2789:      1.4180:      3.5382:     -2.1202:      0.0000:    YES   
*:          28284:CCCCCCCCCCCC(=O)OC[CH](C)CCC[CH](C)CC                                                                                                                                                                               :     -0.6722:      1.4180:      3.1034:     -1.6854:      0.0000:    YES   
*:          28297:CCCC[CH](CC)CSCCO[CH](C)OCCSC[CH](CC)CCCC                                                                                                                                                                           :      1.5211:      6.1480:      5.5281:      0.6199:      0.0001:    YES   
*:          28343:OC1=C(C=NNC(=S)NN=CC2=C3C=CC=CC3=CC=C2O)C4=C(C=CC=C4)C=C1                                                                                                                                                           :     10.1410:     18.1190:     15.0577:      3.0613:      0.0002:    YES   
*:          28365:OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                   :     15.3675:     20.1690:     20.8358:     -0.6668:      0.0002:    YES   
*:          28369:COC1=C2C=CC=CC2=C(CC3=C4C=CC=CC4=C(OC)C=C3)C=C1                                                                                                                                                                     :      4.5917:      7.7960:      8.9228:     -1.1268:      0.0001:    YES   
*:          28389:OC1=CC=C(O)C2=C1CN(CC3=CC=CC=C3)C(=S)N(CC4=CC=CC=C4)C2                                                                                                                                                              :      9.1285:     17.1160:     13.9384:      3.1776:      0.0002:    YES   
*:          28406:O[C]1(OCCN(CC2=CC=CC=C2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                :      6.9033:     14.3180:     11.4783:      2.8397:      0.0001:    YES   
*:          28450:CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)CC)C(=CC=C1)CC                                                                                                                                                              :      9.5966:     15.3620:     14.4559:      0.9061:      0.0002:    YES   
*:          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   
*:          28459:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)CCC4=CC=CC=C4                                                                                                                                                                :      6.6684:     14.9910:     11.2187:      3.7723:      0.0001:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                                                              :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          28481:CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2O[CH](O[CH]3[CH]2O[CH]4OC(C)(C)O[CH]34)C5=CC=CC=C5                                                                                                                                    :     11.8344:     17.5770:     16.9298:      0.6472:      0.0003:    YES   
*:          28495:CCOC(=O)CC[CH](NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1)C(=O)OCC                                                                                                                                                 :     11.0788:     16.0890:     16.0945:     -0.0055:      0.0001:    YES   
*:          28500:CC1=CC2=C(OC3(CC2(C)C)CC(C)(C)C4=C(O3)C=CC(=C4)C)C=C1                                                                                                                                                               :      4.7021:      5.6620:      9.0448:     -3.3828:      0.0002:    YES   
*:          28507:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4C=CC5=CC(=O)CC[C]5(C)[CH]4[CH](O)C[C]13C                                                                                                                                       :     10.3187:     14.2600:     15.2541:     -0.9941:      0.0003:    YES   
*:          28546:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]13C                                                                                                                                              :      7.4637:     12.6780:     12.0979:      0.5801:      0.0003:    YES   
*:          28559:CC(C)CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                    :      5.5061:      9.7120:      9.9336:     -0.2216:      0.0001:    YES   
*:          28569:CC(C)(CC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)[N+]3(C)CCCC3                                                                                                                                                              :     11.1405:     21.2010:     16.1627:      5.0383:      0.0001:    YES   
*:          28574:CCC(C1=C(C=C(C=C1)N(CC)CC)[N+]([O-])=O)C2=C(C=C(C=C2)N(CC)CC)[N+]([O-])=O                                                                                                                                           :      6.7375:     10.9870:     11.2950:     -0.3080:      0.0001:    YES   
*:          28586:CC(=O)OCC=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                     :      6.0542:     10.8120:     10.5396:      0.2724:      0.0002:    YES   
*:          28590:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC=C(C(C)=O)[C]4(C)CC(=O)[CH]23)C1                                                                                                                                            :      3.9009:      9.8100:      8.1591:      1.6509:      0.0002:    YES   
*:          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   
*:          28613:C[CH](CN1[CH](C)CC[CH]1C)OC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                        :      4.0460:      7.4440:      8.3195:     -0.8755:      0.0001:    YES   
*:          28620:CC(=NOCC(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                    :      6.2399:      9.7640:     10.7450:     -0.9810:      0.0002:    YES   
*:          28635:CC(=O)O[CH]1CC[C]2(C)[CH](CC=C3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                                :      2.7809:      6.1200:      6.9208:     -0.8008:      0.0002:    YES   
*:          28654:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=CC2=CC=C1OC                                                                                                                                                                          :      5.3417:     11.0990:      9.7519:      1.3471:      0.0001:    YES   
*:          28686:CCC[CH](C)C1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                     :      7.3521:     11.4700:     11.9745:     -0.5045:      0.0001:    YES   
*:          28689:CCCCCCCCCCCCC1=CC=C(OC(=O)OCCCC)C=C1                                                                                                                                                                                :      2.1793:      1.8730:      6.2557:     -4.3827:      0.0000:    YES   
*:          28697:CCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                    :      6.0081:      9.9140:     10.4887:     -0.5747:      0.0001:    YES   
*:          28714:CCCCCCCCCCCCCCCCCC1=NCCN1CC=C                                                                                                                                                                                       :      1.1319:      3.7640:      5.0979:     -1.3339:      0.0000:    YES   
*:          28735:CCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(O)=O                                                                                                                                                                                :      6.3230:     15.4930:     10.8367:      4.6563:      0.0000:    YES   
*:          28742:O=C1C2=CC=CC3=C2C(=CC=C3)C1=C4CC5=CC=CC6=CC=CC4=C56                                                                                                                                                                 :      6.2833:      9.5880:     10.7929:     -1.2049:      0.0003:    YES   
*:          28749:O1C(=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=C5C=CC=CC5=CC=N4                                                                                                                                                              :      7.5102:     12.3900:     12.1493:      0.2407:      0.0002:    YES   
*:          28802:COC1=C(C=CC=C1)C(=O)OC2=C(C(C)=O)C(=CC=C2)OC(=O)C3=C(OC)C=CC=C3                                                                                                                                                     :     10.4356:     12.7100:     15.3834:     -2.6734:      0.0001:    YES   
*:          28812:C(OC1=NC(=NC(=N1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                            :     10.5434:     10.0010:     15.5025:     -5.5015:      0.0001:    YES   
*:          28842:COC1=CC2=C(C=C1OC(C)=O)[CH]([CH]3COC(=O)[CH]3C2)C4=CC=C(OC(C)=O)C(=C4)OC                                                                                                                                            :     10.5216:     12.6600:     15.4784:     -2.8184:      0.0002:    YES   
*:          28880:CCOCC1=C(C=CC=C1)C(O)(C2=C(OC)C=CC=C2)C3=C(OC)C=CC=C3                                                                                                                                                               :      7.6465:     13.0710:     12.3000:      0.7710:      0.0001:    YES   
*:          28893:CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                 :      9.0183:     14.2780:     13.8166:      0.4614:      0.0001:    YES   
*:          28899:CN=C1C=CC(C=C1)=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                             :      7.0703:      8.5720:     11.6629:     -3.0909:      0.0001:    YES   
*:          28930:CC(=O)CC(=NCCNCCN=C(CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                 :      7.7854:     15.1800:     12.4535:      2.7265:      0.0001:    YES   
*:          28931:C[CH](CN1CCCCCCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                    :      4.7692:      9.3770:      9.1190:      0.2580:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          29016:CCOC1=CC=C(CCNC(=O)CC2=CC(=C(OCC)C=C2)OCC)C=C1OCC                                                                                                                                                                   :      8.3080:     14.0930:     13.0312:      1.0618:      0.0001:    YES   
*:          29065:CC1=CC(=C(O)C(=C1)C)CNCCCCCCNCC2=C(O)C(=CC(=C2)C)C                                                                                                                                                                  :     10.7613:     17.7900:     15.7434:      2.0466:      0.0001:    YES   
*:          29102:CCCCCCCCCCCCCCCCN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                               :      2.3027:      4.4960:      6.3922:     -1.8962:      0.0000:    YES   
*:          29127:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                            :      4.8328:      9.2630:      9.1893:      0.0737:      0.0001:    YES   
*:          29133:CCCCCCCCCCCCCCCCCCC1=CC=CC=C1                                                                                                                                                                                       :     -2.3027:      0.1340:      1.3007:     -1.1667:      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   
*:          29213:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC4=C5C=CC=CC5=CC=C4C=C3                                                                                                                                                             :     10.6118:     16.7300:     15.5782:      1.1518:      0.0002:    YES   
*:          29218:C1=CC=C(C=C1)N=NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                              :      5.3637:      7.5110:      9.7762:     -2.2652:      0.0001:    YES   
*:          29237:CC(=O)OC1=CC=C2C=CC=CC2=C1CN(C(C)=O)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                           :      9.1507:     11.9320:     13.9629:     -2.0309:      0.0001:    YES   
*:          29258:CN1CCC([CH](C1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                               :      4.1949:      8.1480:      8.4841:     -0.3361:      0.0001:    YES   
*:          29264:O=C(C(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4                                                                                                                                                                :      7.0121:     14.0850:     11.5986:      2.4864:      0.0001:    YES   
*:          29266:CCOC1=CC(=C2C=C(CC3=CC4=C(C=C3)N=C(OCC)C=C4C)C=CC2=N1)C                                                                                                                                                             :      5.8454:     11.3100:     10.3088:      1.0012:      0.0001:    YES   
*:          29270:CC1=NC2=C(C=C(NC(=O)CCCC(=O)NC3=CC4=C(N)C=C(C)N=C4C=C3)C=C2)C(=C1)N                                                                                                                                                 :     15.7380:     26.4450:     21.2453:      5.1997:      0.0002:    YES   
*:          29305:CN1C2=C(C=CC=C2)C(C)(C)C1=CC=CC3=[N+](C)C4=CC=CC=C4C3(C)C                                                                                                                                                           :     10.7118:     13.5110:     15.6887:     -2.1777:      0.0001:    YES   
*:          29372:CN(C)C(=O)C(CC[N+]1(C)CCCC1(C)C)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                            :     10.5717:     20.5190:     15.5339:      4.9851:      0.0001:    YES   
*:          29399:CCC(C(C)C)C(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                                       :     12.8600:     21.1870:     18.0636:      3.1234:      0.0001:    YES   
*:          29407:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(=C)OC(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                        :      3.9446:      4.5690:      8.2074:     -3.6384:      0.0002:    YES   
*:          29408:CCOC(=O)C(=O)CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                           :      5.0442:     12.8510:      9.4230:      3.4280:      0.0002:    YES   
*:          29417:COC1(CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C(=O)COC(C)=O)C1)OC                                                                                                                                           :      6.1764:      9.2560:     10.6747:     -1.4187:      0.0002:    YES   
*:          29446:CCCCCCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                        :      5.9791:      9.3410:     10.4565:     -1.1155:      0.0000:    YES   
*:          29481:O=C(OC1=C(C=CC=C1)C2=CC=CC=C2)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4                                                                                                                                                         :      6.0312:      9.4500:     10.5142:     -1.0642:      0.0001:    YES   
*:          29493:NC1=C2C(=C(C=CC2=C(C=C1)S(O)(=O)=O)N=NC3=C4C=CC=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(O)(=O)=O)O                                                                                                                             :     22.5334:     29.5130:     28.7579:      0.7551:      0.0003:    YES   
*:          29515:O=C(C=CC1=CC=CC=C1)[CH](C(=O)C=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                        :      4.6491:     14.6060:      8.9863:      5.6197:      0.0001:    YES   
*:          29527:COC1=CC=C(C=C1)C=CC2=C(C=CC3=CC=C(OC)C=C3)N=C4C=CC=CC4=N2                                                                                                                                                           :      5.9659:     12.2790:     10.4420:      1.8370:      0.0001:    YES   
*:          29530:N(N=C(C1=CC=CC=C1)C(=NNC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                          :      8.6656:     11.5160:     13.4266:     -1.9106:      0.0001:    YES   
*:          29540:O=C(COC1=CC2=C(C=CC=C2)C=C1)OCCOC(=O)COC3=CC4=C(C=CC=C4)C=C3                                                                                                                                                        :      7.3004:     11.3050:     11.9173:     -0.6123:      0.0001:    YES   
*:          29545:C(C1=CC=CC=C1)C2=CC=C(SSC3=CC=C(CC4=CC=CC=C4)C=C3)C=C2                                                                                                                                                              :      3.3603:      6.4150:      7.5615:     -1.1465:      0.0001:    YES   
*:          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   
*:          29597:CN(C)CC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C                                                                                                                                                           :      5.9907:      8.8570:     10.4694:     -1.6124:      0.0001:    YES   
*:          29607:CCOC1=C(C=CC=C1)N(CCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                            :      7.5622:     13.3710:     12.2068:      1.1642:      0.0001:    YES   
*:          29672:C[N+]1(CCCC12CCCCC2)CCC(C(N)=O)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                             :     11.0175:     21.1880:     16.0268:      5.1612:      0.0001:    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   
*:          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   
*:          29721:CCCC[CH](CC)COC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCC(C)C                                                                                                                                                                  :      2.3722:      4.6820:      6.4691:     -1.7871:      0.0000:    YES   
*:          29733:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                               :      3.5866:      7.4380:      7.8116:     -0.3736:      0.0001:    YES   
*:          29734:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                               :      3.4995:      7.4380:      7.7153:     -0.2773:      0.0001:    YES   
*:          29740:CCCCCCCCCCCCCCCCCC(=O)C1=CC=C(OC)C(=C1)OC                                                                                                                                                                           :      2.2801:      5.4960:      6.3673:     -0.8713:      0.0000:    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   
*:          29753:CC(C)CN(CC(C)C)CC(CN(CC(C)C)CC(C)C)OC(=O)NC1=CC=CC=C1                                                                                                                                                               :      7.4673:     12.5470:     12.1019:      0.4451:      0.0001:    YES   
*:          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   
*:          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   
*:          29818:COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(OC)C=C(C=C2OC)C(=O)C3=CC4=C(OCO4)C=C3C                                                                                                                                              :     13.8268:     17.3670:     19.1325:     -1.7655:      0.0002:    YES   
*:          29819:C1O[CH](O[CH]1[CH]2O[CH](O[CH]3CO[CH](O[CH]23)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                   :     12.8930:     16.1220:     18.1002:     -1.9782:      0.0004:    YES   
*:          29838:O=C(OCCN1CCCCC1)[CH](C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                           :      5.5346:     10.2250:      9.9652:      0.2598:      0.0001:    YES   
*:          29849:CC(=O)O[CH]1CO[CH](O[CH]1[CH](OC(C)=O)[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                             :     14.3577:     18.4340:     19.7194:     -1.2854:      0.0002:    YES   
*:          29860:COC1=CC=C(CN2CCN(CC3=CC=C(OC)C=C3)C2C4=CC=C(OC)C(=C4)OC)C=C1                                                                                                                                                        :     11.6190:     13.7880:     16.6917:     -2.9037:      0.0001:    YES   
*:          29875:CN(C(CCCOC1=CC=CC=C1)CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C)C=C3                                                                                                                                                        :      7.3244:      9.6380:     11.9439:     -2.3059:      0.0001:    YES   
*:          29878:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)C5=C(O)C=CC=C5[C]3(C)O                                                                                                                           :     22.7948:     23.9030:     29.0469:     -5.1439:      0.0003:    YES   
*:          29883:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCC(=C5OC(=O)C(=C5)OC(C)=O)[C]4(C)CC(=O)[CH]23)C1                                                                                                                             :      8.2971:      9.4910:     13.0192:     -3.5282:      0.0004:    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   
*:          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   
*:          29952:CCCCCCCCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                            :      5.2923:      8.7420:      9.6973:     -0.9553:      0.0000:    YES   
*:          29957:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                      :      5.0580:      7.9710:      9.4383:     -1.4673:      0.0001:    YES   
*:          29987:CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)[CH](C)CC                                                                                                                                                                         :      4.2065:      7.3190:      8.4969:     -1.1779:      0.0000:    YES   
*:          29995:CN1CCN(CCCN2CN(CCCN3CCN(C)CC3)CN(CCCN4CCN(C)CC4)C2)CC1                                                                                                                                                              :     20.8496:     23.8120:     26.8964:     -3.0844:      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   
*:          29998:O=C1C2=CC=CC=C2C3=NC4=CC=C5C(=O)C6=C(C=CC=C6)C7=C5C4=C8C(=N7)C=CC1=C38                                                                                                                                              :     10.4883:     18.6480:     15.4417:      3.2063:      2.0007:          No
*:          30014:O=C(NC1=C2C=CC=CC2=CC=C1)OC3=C(OC(=O)NC4=C5C=CC=CC5=CC=C4)C=CC=C3                                                                                                                                                   :     13.5964:     12.7380:     18.8777:     -6.1397:      0.0002:    YES   
*:          30015:O=C(OCCOC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13)N4C5=C(C=CC=C5)C6=CC=CC=C46                                                                                                                                                :     10.2340:     10.3580:     15.1606:     -4.8026:      0.0003:    YES   
*:          30036:COC1=C2C(=C(OC)C=C1)C(=C3C=CC=CC3=C2C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                         :      5.8081:      8.9750:     10.2676:     -1.2926:      0.0002:    YES   
*:          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   
*:          30057:COC1=CC=C(C=C1)C(=NNC2=CC=CC=C2)C(=NNC3=CC=CC=C3)C4=CC=C(OC)C=C4                                                                                                                                                    :     11.1474:     13.9710:     16.1703:     -2.1993:      0.0001:    YES   
*:          30087:CC=C(C1=CC(=C(OC(C)=O)C=C1)CC=C)C(=CC)C2=CC=C(OC(C)=O)C(=C2)CC=C                                                                                                                                                    :      5.9586:      6.9320:     10.4340:     -3.5020:      0.0001:    YES   
*:          30104:O=C(OC(=O)[CH](C1CCCCC1)C2=CC=CC=C2)[CH](C3CCCCC3)C4=CC=CC=C4                                                                                                                                                       :      4.1128:      5.8700:      8.3934:     -2.5234:      0.0001:    YES   
*:          30112:CCC(C)(C)C1=CC=C(NC2=CC=C(NC3=CC=C(C=C3)C(C)(C)CC)C=C2)C=C1                                                                                                                                                         :      5.7120:      8.6180:     10.1613:     -1.5433:      0.0001:    YES   
*:          30116:O=C(CCCCCCCCC(=O)NC1=CC(=CC=C1)C2=NCCN2)NC3=CC(=CC=C3)C4=NCCN4                                                                                                                                                      :     15.9536:     21.5060:     21.4837:      0.0223:      0.0002:    YES   
*:          30124:CC[CH]1CN2CCC3=C(C=C(OC)C(=C3)OC)[CH]2C[CH]1C[CH]4NCCC5=C4C=C(OC)C(=C5)O                                                                                                                                            :     12.1837:     18.0570:     17.3160:      0.7410:      0.0003:    YES   
*:          30147:CC(C)(CC(O)=O)CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                               :     12.6020:     15.8420:     17.7784:     -1.9364:      0.0002:    YES   
*:          30183:CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                    :      5.3185:     13.5440:      9.7262:      3.8178:      0.0001:    YES   
*:          30193:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4CC(CC[C]4(C)[CH]3CC[C]12C)=NNC(N)=O                                                                                                                                            :      3.9145:      7.2180:      8.1742:     -0.9562:      0.0002:    YES   
*:          30207:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC2=CC=CC=C2                                                                                                                                                                        :      7.5188:     17.5540:     12.1588:      5.3952:      0.0000:    YES   
*:          30208:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(CC)CC                                                                                                                                                                      :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30300:C[CH]1CN(CCC(C(=O)N(C(C)C)C(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C1                                                                                                                                                  :      5.1643:     11.7620:      9.5558:      2.2062:      0.0001:    YES   
*:          30308:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OC(C)=O                                                                                                                             :      4.1543:      6.9830:      8.4392:     -1.4562:      0.0004:    YES   
*:          30373:O=C(NC1=CC=C(C=C1)N=NC2=CC=CC=C2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)N=NC5=CC=CC=C5                                                                                                                                        :     18.4976:     25.4530:     24.2962:      1.1568:      0.0003:    YES   
*:          30386:NCC(CCC(CN)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                        :      6.9002:     12.8660:     11.4749:      1.3911:      0.0001:    YES   
*:          30387:CC(=O)OC1=CC(=C(OC(C)=O)C=C1CN(CC2=CC=CC=C2)C(C)=O)CN(CC3=CC=CC=C3)C(C)=O                                                                                                                                           :     13.1254:     17.2790:     18.3570:     -1.0780:      0.0001:    YES   
*:          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   
*:          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   
*:          30419:COC1=CC2=C(NCCCCCCNC3=CC(=[N+](C)C4=CC=C(OC)C=C34)C)C=C(C)[N+](=C2C=C1)C                                                                                                                                            :     23.0134:     22.5090:     29.2886:     -6.7796:      0.0002:    YES   
*:          30421:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                            :     17.7926:     21.1190:     23.5168:     -2.3978:      0.0001:    YES   
*:          30445:CCCCCCCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                        :      7.7523:     17.8630:     12.4169:      5.4461:      0.0001:    YES   
*:          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   
*:          30468:CCCC[CH](CC)COC(=O)C[C](O)(CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                 :      4.9834:      6.9790:      9.3558:     -2.3768:      0.0001:    YES   
*:          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   
*:          30503:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN[CH]4[CH]5SC(C)(C)[CH](N5C4=O)C(O)=O)C(=O)C6=C(O)C=CC=C6[C]3(C)O                                                                                             :     31.9704:     29.3680:     39.1908:     -9.8228:      2.0005:          No
*:          30511:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                           :     17.6466:     20.9960:     23.3553:     -2.3593:      0.0001:    YES   
*:          30552:O=C([CH]1[CH](C=C[CH]([CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                     :      3.7879:     10.8660:      8.0341:      2.8319:      0.0002:    YES   
*:          30558:COC1=CC=C(C=C1)C(C#N)(C2=CC=C(OC)C=C2)C(C#N)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4                                                                                                                                        :     12.2857:     17.0580:     17.4288:     -0.3708:      0.0002:    YES   
*:          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   
*:          30586:CC(=O)O[CH]1C[C]2(O)[CH](CC[C]3(C)[CH](CC[C]23O)C4=COC(=O)C=C4)[C]5(C)CC[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C=C15                                                                                              :     17.6898:     20.6800:     23.4032:     -2.7232:      0.0008:    YES   
*:          30603:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)[N+]5=CC=CC=C5                                                                                                                                    :      4.7748:      8.0300:      9.1252:     -1.0952:      0.0003:    YES   
*:          30605:CCCC1=C(C(=O)OCCCN(CC)CC)C(=C(CCC)N1C2=CC=CC=C2)C(=O)OCCCN(CC)CC                                                                                                                                                    :     10.4683:     16.9100:     15.4196:      1.4904:      0.0001:    YES   
*:          30657:O=C1C2=CC=CC=C2C3=CC=CC4=C(C=CC1=C34)C5=C6C=CC=C7C8=C(C=CC=C8)C(=O)C(=C67)C=C5                                                                                                                                      :      4.0196:     12.4340:      8.2903:      4.1437:      1.0008:          No
*:          30664:OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C6C=CC=CC6=C(O)C=C5)S(O)(=O)=O)S(O)(=O)=O                                                                                                             :     23.3997:     31.6820:     29.7156:      1.9664:      0.0004:    YES   
*:          30693:CCOC1=C(C=CC(=C1)C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(O)(=O)=O)N=NC5=C(C=C6C=CC(=CC6=C5O)N)S(O)(=O)=O                                                                                                         :     28.6079:     39.1670:     35.4735:      3.6935:      0.0005:    YES   
*:          30694:CC1=CC(=CC=C1N=NC2=C(N)C3=C(C=CC=C3)C(=C2)S(O)(=O)=O)C4=CC(=C(C=C4)N=NC5=C(N)C(=CC6=C5C=CC(=C6)S(O)(=O)=O)S(O)(=O)=O)C                                                                                              :     29.3163:     36.3420:     36.2566:      0.0854:      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   
*:          30754:OC(=O)C1=C(O)C=CC(=C1)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)NC6=CC=CC=C6)S(O)(=O)=O                                                                                                                :     22.9324:     29.1240:     29.1990:     -0.0750:      0.0004:    YES   
*:          30768:COC1=CC=C(C=C1)[CH]2OC[CH]3O[CH](O[CH]4[CH]5COC(=O)[CH]5[CH](C6=CC(=C(O)C(=C6)OC)OC)C7=C4C=C8OCOC8=C7)[CH](O)[CH](O)[CH]3O2                                                                                         :     20.3239:     32.2010:     26.3153:      5.8857:      1.0009:          No
*:          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   
*:          30878:CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C4C=CC=CC4=C(NC5=CC=C(C)C=C5)C=C3                                                                                                                                 :     14.0192:     19.1010:     19.3452:     -0.2442:      0.0003:    YES   
*:          30881:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4CC)C)C(=C3CC)C                                                                                                                             :     13.1995:     14.4080:     18.4390:     -4.0310:      0.0003:    YES   
*:          30887:CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC                                                                                                                                                                    :     -0.7614:      2.3190:      3.0047:     -0.6857:      0.0000:    YES   
*:          30903:CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC                                                                                                                                                     :      4.3385:      8.1810:      8.6428:     -0.4618:      0.0000:    YES   
*:          30937:CCCCCCCCCCCCCCCC(=O)OC[CH](CC)[CH](CCC)OC(=O)CCCCCCCCCCCCCCC                                                                                                                                                        :     -0.2991:      2.0730:      3.5159:     -1.4429:      0.0000:    YES   
*:          30983:CCCCCCCCCCN(CCCCCCCCCC)CCN(CCCCCCCCCC)CCCCCCCCCC                                                                                                                                                                    :     -1.0508:      3.1890:      2.6848:      0.5042:      0.0000:    YES   
*:          31007:OCCNC(=NC1=CC=C(CC2=CC=C(C=C2)N=C(NCCO)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                     :     14.2445:     21.6560:     19.5943:      2.0617:      0.0003:    YES   
*:          31009:C[CH]1CC[CH]2[CH](C)[CH]3[CH](C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[CH]7O[CH](CO)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH]7O[CH]9O[CH](C)[CH](O)[CH](O)[CH]9O)N2C1                              :     21.8910:     30.9140:     28.0477:      2.8663:      6.0017:          No
*:          31021:C[CH]1O[CH](C[CH](O)[CH]1O[CH]2C[CH](O)[CH](O[CH]3C[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](C)O3)[CH](C)O2)O[CH]5CC[C]6(C)[CH](CC[CH]7[CH]6C[CH](O)[C]8(C)[CH](CC[C]78O)C9=CC(=O)OC9)C5                 :     30.0264:     34.3700:     37.0416:     -2.6716:      3.0023:          No

The number of outliers is 7
