This file contains prediction for the invisible validation set

Data taken from file #ValidationSet10.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           =    1823
r2          =    0.7873
r02         =    0.7446
rr02        =    0.7872
(r2-r02)/r2 =    0.0542 should be < 0.1
(r2-rr02)/r2=    0.0001 should be < 0.1
k           =    0.9749 should be 0.85 <  k < 1.15
kk          =    0.9883 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6247 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1823
r2          =    0.7873
r02         =    0.7872
rr02        =    0.7446
(r2-r02)/r2 =    0.0001 should be < 0.1
(r2-rr02)/r2=    0.0542 should be < 0.1
k           =    0.9883 should be 0.85 <  k < 1.15
kk          =    0.9749 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7798 should be > 0.5

Average Rm2 = 0.7022 should be larger 0.5
Delta Rm2 = 0.1551 should be lower 0.2

IIC(validation)             =   0.8816
CII(validation)             =   0.8680
RMSE(validation)            =   2.1570
MAE(validation)             =   1.6336
CCC(validation)             =   0.8828
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 
*:              6:N1C=NN=N1                                                                                                                                                                    :      2.8990:      6.2140:      7.0514:     -0.8374:      0.0000:    YES   
*:             15:ONC=N                                                                                                                                                                        :      3.8820:      9.3420:      8.1382:      1.2038:      0.0001:    YES   
*:             30:NC(S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                     :     11.4695:     15.9830:     16.5264:     -0.5434:      0.0001:    YES   
*:             34:NNC(N)=S                                                                                                                                                                     :      4.7337:      9.1800:      9.0798:      0.1002:      0.0000:    YES   
*:             40:NNC(NN)=NN                                                                                                                                                                   :      9.6954:     17.7700:     14.5651:      3.2049:      0.0000:    YES   
*:             51:N=C1NN=CO1                                                                                                                                                                   :      3.2499:      8.6270:      7.4394:      1.1876:      0.0000:    YES   
*:             56:N=C1NNC(=S)S1                                                                                                                                                                :      3.2092:      8.6560:      7.3944:      1.2616:      0.0001:    YES   
*:             57:C=NN=C                                                                                                                                                                       :      1.5594:      2.2280:      5.5704:     -3.3424:      0.0000:    YES   
*:             72:O=C1NNC(=O)NN1                                                                                                                                                               :      8.5800:     17.5210:     13.3320:      4.1890:      0.0000:    YES   
*:             83:OS(=O)(=O)C=C                                                                                                                                                                :      3.6454:      7.4520:      7.8766:     -0.4246:      0.0000:    YES   
*:             87:CC=NO                                                                                                                                                                        :      1.8553:      5.2310:      5.8976:     -0.6666:      0.0001:    YES   
*:            115:NC(=N)CO                                                                                                                                                                     :      3.5798:     10.9590:      7.8041:      3.1549:      0.0000:    YES   
*:            154:CCN                                                                                                                                                                          :      1.6934:      4.9960:      5.7186:     -0.7226:      0.0000:    YES   
*:            221:OS(=O)(=O)NC1=NC=CS1                                                                                                                                                         :      8.6327:     11.7770:     13.3902:     -1.6132:      0.0001:    YES   
*:            226:NC1=NC(=NC(=N1)S)S                                                                                                                                                           :      5.9001:      4.6680:     10.3693:     -5.7013:      0.0001:    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   
*:            275:N=C1NCCO1                                                                                                                                                                    :      2.8175:      8.5880:      6.9613:      1.6267:      0.0000:    YES   
*:            283:NC(=N)SCC(O)=O                                                                                                                                                               :      6.1970:     13.7450:     10.6975:      3.0475:      0.0000:    YES   
*:            289:CCC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                :      2.3882:      7.3730:      6.4868:      0.8862:      0.0001:    YES   
*:            291:CC(CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                             :      4.0678:     11.8100:      8.3436:      3.4664:      0.0001:    YES   
*:            302:NC(=N)N(CS(O)(=O)=O)C#N                                                                                                                                                      :     12.4190:     13.4030:     17.5761:     -4.1731:      0.0001:    YES   
*:            337:C1SCSCS1                                                                                                                                                                     :      2.4374:      7.5270:      6.5411:      0.9859:      0.0001:    YES   
*:            343:CCC(N)=O                                                                                                                                                                     :      2.3101:      7.8300:      6.4004:      1.4296:      0.0000:    YES   
*:            383:CCC(=O)NN                                                                                                                                                                    :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            396:ON(O)NC1=NCCN1                                                                                                                                                               :     11.5274:     18.0790:     16.5904:      1.4886:      0.0001:    YES   
*:            428:C[CH](O)CN                                                                                                                                                                   :      3.8911:      9.3120:      8.1482:      1.1638:      0.0000:    YES   
*:            439:C1CNCCN1                                                                                                                                                                     :      4.4096:      8.6580:      8.7215:     -0.0635:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                                                   :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            453:CCN(CC)[N+]([O-])=O                                                                                                                                                          :      2.9985:      5.2490:      7.1614:     -1.9124:      0.0000:    YES   
*:            460:ONC(=N)CCC(=N)NO                                                                                                                                                             :      8.3924:     17.1810:     13.1246:      4.0564:      0.0001:    YES   
*:            513:CSSC(SSC)SSC                                                                                                                                                                 :      1.9811:      6.4830:      6.0367:      0.4463:      0.0001:    YES   
*:            535:CN(C)CCS(O)(=O)=O                                                                                                                                                            :      6.9724:     11.0810:     11.5547:     -0.4737:      0.0000:    YES   
*:            563:N#CC=CC#N                                                                                                                                                                    :      3.5196:      6.5130:      7.7375:     -1.2245:      0.0001:    YES   
*:            570:OC1=NC(=C2N=NOC2=N1)O                                                                                                                                                        :      8.1677:     16.8790:     12.8761:      4.0029:      0.0001:    YES   
*:            594:O=C1CC=NC(=S)N1                                                                                                                                                              :      1.9310:      6.8420:      5.9813:      0.8607:      0.0000:    YES   
*:            617:SC1=CC=NC=N1                                                                                                                                                                 :      2.6397:      4.9590:      6.7647:     -1.8057:      0.0000:    YES   
*:            620:SC1=CC(=NC=N1)S                                                                                                                                                              :      3.2499:      4.3820:      7.4393:     -3.0573:      0.0000:    YES   
*:            653:COC(=O)CC#N                                                                                                                                                                  :      3.2346:      7.1380:      7.4225:     -0.2845:      0.0001:    YES   
*:            659:O=C1CCC(=O)N1                                                                                                                                                                :      2.8277:      7.5970:      6.9726:      0.6244:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                 :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            669:CC1=CSC(=S)N1                                                                                                                                                                :      1.6268:      3.7900:      5.6450:     -1.8550:      0.0000:    YES   
*:            670:NC1=NC=CC=N1                                                                                                                                                                 :      3.9295:      5.4370:      8.1907:     -2.7537:      0.0000:    YES   
*:            681:CC1=C(O)N=C(S)N=N1                                                                                                                                                           :      4.9269:      9.2890:      9.2934:     -0.0044:      0.0000:    YES   
*:            687:NC(=O)NC(=O)CC#N                                                                                                                                                             :      8.3361:     13.3490:     13.0623:      0.2867:      0.0001:    YES   
*:            715:CC1=NNC(=O)C1                                                                                                                                                                :      4.2433:      7.7570:      8.5376:     -0.7806:      0.0000:    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   
*:            746:NC(=O)C1=C(N)NN=C1                                                                                                                                                           :      8.1611:     15.2710:     12.8689:      2.4021:      0.0000:    YES   
*:            759:NNC1=NC(=NC=C1)S                                                                                                                                                             :      7.2099:     10.7900:     11.8173:     -1.0273:      0.0000:    YES   
*:            764:NNC1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                               :      9.3199:     14.5410:     14.1499:      0.3911:      0.0001:    YES   
*:            790:C=CS(=O)(=O)C=C                                                                                                                                                              :      3.3039:      4.3090:      7.4991:     -3.1901:      0.0000:    YES   
*:            798:O=S1(=O)C[CH]2O[CH]2C1                                                                                                                                                       :      2.0826:      8.2250:      6.1489:      2.0761:      0.0001:    YES   
*:            832:O=C1CCNC1                                                                                                                                                                    :      2.8605:      7.0070:      7.0089:     -0.0019:      0.0000:    YES   
*:            837:CS[CH]1OCC=N1                                                                                                                                                                :      1.5188:      2.6040:      5.5255:     -2.9215:      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   
*:            854:OC(=O)CNCC(O)=O                                                                                                                                                              :      7.4623:     12.4370:     12.0963:      0.3407:      0.0000:    YES   
*:            860:CC(=NNC(N)=O)C(O)=O                                                                                                                                                          :      9.1961:     12.7170:     14.0131:     -1.2961:      0.0000:    YES   
*:            862:CCNC1=NN=CS1                                                                                                                                                                 :      5.3060:      8.7930:      9.7124:     -0.9194:      0.0000:    YES   
*:            865:CC1=NC(=NC(=N1)N)N                                                                                                                                                           :      7.4944:      9.2280:     12.1318:     -2.9038:      0.0000:    YES   
*:            898:CCOC(=O)N(C)N=O                                                                                                                                                              :      4.7464:      7.8450:      9.0938:     -1.2488:      0.0000:    YES   
*:            936:CSCCC=O                                                                                                                                                                      :      0.9977:      6.0170:      4.9494:      1.0676:      0.0000:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                   :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:            995:CCCC[N+]([O-])=O                                                                                                                                                             :      0.3368:      4.0070:      4.2189:     -0.2119:      0.0000:    YES   
*:           1001:CCOC(=O)NC                                                                                                                                                                   :      3.9222:      6.9390:      8.1826:     -1.2436:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                                                             :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1047:CN1CNC(=O)NC1                                                                                                                                                                :      8.2208:      7.5380:     12.9349:     -5.3969:      0.0000:    YES   
*:           1048:OC1CNC(=N)NC1                                                                                                                                                                :      6.8615:     14.6180:     11.4321:      3.1859:      0.0000:    YES   
*:           1079:CCOC(=O)CNC(N)=O                                                                                                                                                             :      6.7850:     10.2970:     11.3476:     -1.0506:      0.0000:    YES   
*:           1086:CCC(OC(N)=O)OC(N)=O                                                                                                                                                          :      8.5358:     10.2260:     13.2832:     -3.0572:      0.0000:    YES   
*:           1124:CCCCOC=O                                                                                                                                                                     :      0.3978:      3.2500:      4.2863:     -1.0363:      0.0000:    YES   
*:           1159:OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                   :      7.9470:      8.9170:     12.6322:     -3.7152:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                                                 :      6.0525:     14.0990:     10.5377:      3.5613:      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   
*:           1255:COC(=O)NCCSC(N)=N                                                                                                                                                            :      7.4588:     14.4200:     12.0924:      2.3276:      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   
*:           1308:CC(C)(CO)CO                                                                                                                                                                  :      1.7588:      6.5140:      5.7910:      0.7230:      0.0000:    YES   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                                                    :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1329:O[CH](CCC[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                        :     12.9483:     20.0490:     18.1612:      1.8878:      0.0001:    YES   
*:           1343:CC[CH](N)[CH](C)O                                                                                                                                                            :      3.0740:      9.0660:      7.2449:      1.8211:      0.0000:    YES   
*:           1372:CC(=O)N[N+](C)(C)C                                                                                                                                                           :      9.3955:     17.7900:     14.2335:      3.5565:      0.0000:    YES   
*:           1374:CC(C)CNC(=N)NN(O)O                                                                                                                                                           :     11.4934:     17.6970:     16.5529:      1.1441:      0.0000:    YES   
*:           1376:N#CC1=CC=CO1                                                                                                                                                                 :      2.7994:      4.2850:      6.9413:     -2.6563:      0.0001:    YES   
*:           1391:OC(=O)C1=CN=CC=N1                                                                                                                                                            :      3.9296:     10.2310:      8.1908:      2.0402:      0.0000:    YES   
*:           1392:[O-][N+](=O)C1=CC=NC=C1                                                                                                                                                      :      3.4739:      7.5560:      7.6870:     -0.1310:      0.0000:    YES   
*:           1434:OC1=C2NC(=O)NC2=NC=N1                                                                                                                                                        :      9.4180:     16.5470:     14.2584:      2.2886:      0.0001:    YES   
*:           1435:CN1C=NC(=C1C#N)[N+]([O-])=O                                                                                                                                                  :      7.0392:      8.5160:     11.6286:     -3.1126:      0.0001:    YES   
*:           1438:OC1=NC(=C2NC(=O)NC2=N1)S                                                                                                                                                     :     10.0281:     15.9710:     14.9329:      1.0381:      0.0001:    YES   
*:           1449:SC1=NC(=C2N=CNC2=N1)S                                                                                                                                                        :      7.5050:      8.5500:     12.1435:     -3.5935:      0.0001:    YES   
*:           1472:[O-][N+]1=CC=CC=C1S                                                                                                                                                          :      1.0668:      9.5750:      5.0259:      4.5491:      0.0000:    YES   
*:           1491:OS(=O)(=O)C1=CC=[N+]([O-])C=C1                                                                                                                                               :      4.4086:     16.4830:      8.7204:      7.7626:      0.0001:    YES   
*:           1498:ONC(=O)C1=CN=CC=N1                                                                                                                                                           :      6.6618:     14.6200:     11.2114:      3.4086:      0.0001:    YES   
*:           1503:NC1=NC(=NC(=C1)C(O)=O)O                                                                                                                                                      :     10.8243:     17.6660:     15.8131:      1.8529:      0.0000:    YES   
*:           1519:NC1=NC(=C2C=NNC2=N1)O                                                                                                                                                        :     10.2151:     13.5930:     15.1397:     -1.5467:      0.0001:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                                                        :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1537:CC(=C)C#C                                                                                                                                                                    :      0.0946:      1.5190:      3.9510:     -2.4320:      0.0000:    YES   
*:           1546:CC1=CC=C(O)N=N1                                                                                                                                                              :      4.0191:      9.4830:      8.2898:      1.1932:      0.0000:    YES   
*:           1549:NC(=O)N1C=CC=C1                                                                                                                                                              :      4.6880:      9.0350:      9.0293:      0.0057:      0.0000:    YES   
*:           1572:NS(=O)(=O)C1=CC=CN=C1                                                                                                                                                        :      3.8812:      9.2570:      8.1373:      1.1197:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                     :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1676:CC1=NC(=CS1)C                                                                                                                                                                :      2.7788:      5.3310:      6.9186:     -1.5876:      0.0000:    YES   
*:           1711:NC(=O)NNC1(O)C(=O)NC(=O)NC1=O                                                                                                                                                :     18.1125:     24.6840:     23.8705:      0.8135:      0.0001:    YES   
*:           1730:C[CH]1CC(=O)NC(=S)N1                                                                                                                                                         :      3.5649:      9.1820:      7.7876:      1.3944:      0.0000:    YES   
*:           1743:CC(CC=C)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                           :      2.4897:      7.2540:      6.5989:      0.6551:      0.0001:    YES   
*:           1749:C[CH]1CNC(=S)SSC(=S)N1                                                                                                                                                       :      2.2400:      5.4880:      6.3229:     -0.8349:      0.0001:    YES   
*:           1766:CC(C)(O)C#C                                                                                                                                                                  :      2.3828:      5.9830:      6.4807:     -0.4977:      0.0001:    YES   
*:           1784:COC(=O)C(C)=C                                                                                                                                                                :      1.5367:      3.8390:      5.5453:     -1.7063:      0.0000:    YES   
*:           1861:O[CH]1CN[CH](C1)C(O)=O                                                                                                                                                       :      6.0130:     13.1540:     10.4941:      2.6599:      0.0000:    YES   
*:           1906:C[CH](CC#N)N1CC1                                                                                                                                                             :      3.1690:      7.9280:      7.3499:      0.5781:      0.0001:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                                                            :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           1957:O=CC1CCCC1                                                                                                                                                                   :     -0.3445:      4.0320:      3.4657:      0.5663:      0.0000:    YES   
*:           1993:OC(=O)C1CCOCC1                                                                                                                                                               :      1.8398:      9.0790:      5.8805:      3.1985:      0.0000:    YES   
*:           1999:CC1(C)COC(=O)[CH]1O                                                                                                                                                          :      2.4153:      4.5500:      6.5167:     -1.9667:      0.0000:    YES   
*:           2017:CCC(C)(C(O)=O)C(O)=O                                                                                                                                                         :      6.0903:     11.0210:     10.5795:      0.4415:      0.0000:    YES   
*:           2022:C[CH](CCC(O)=O)C(O)=O                                                                                                                                                        :      5.8379:     11.0210:     10.3004:      0.7206:      0.0000:    YES   
*:           2032:C[CH]([CH](C)C(O)=O)C(O)=O                                                                                                                                                   :      5.8139:     11.0210:     10.2740:      0.7470:      0.0000:    YES   
*:           2063:CC(C)(C)CC#N                                                                                                                                                                 :      1.1442:      4.0230:      5.1115:     -1.0885:      0.0001:    YES   
*:           2085:C[CH](O)C(=O)NCC=C                                                                                                                                                           :      5.6627:      8.1750:     10.1068:     -1.9318:      0.0000:    YES   
*:           2116:CC(C)(S)[CH](NC=O)C(O)=O                                                                                                                                                     :      6.0497:     12.3830:     10.5346:      1.8484:      0.0000:    YES   
*:           2134:N[CH](CCCC(O)=O)C(O)=O                                                                                                                                                       :      7.3530:     13.7080:     11.9755:      1.7325:      0.0000:    YES   
*:           2138:CC(C)(CCO[N+]([O-])=O)C(O)=O                                                                                                                                                 :      5.4700:      8.3390:      9.8937:     -1.5547:      0.0000:    YES   
*:           2143:CC(=C)CNC(C)=S                                                                                                                                                               :      1.4227:      4.5360:      5.4194:     -0.8834:      0.0000:    YES   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                          :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2160:CN1C(=O)N[CH](NC(N)=O)[CH](N)C1=O                                                                                                                                            :     13.7079:     20.9910:     19.0010:      1.9900:      0.0001:    YES   
*:           2161:CC(C)CC=C                                                                                                                                                                    :     -0.5506:      0.4450:      3.2378:     -2.7928:      0.0000:    YES   
*:           2169:CCCNCCC#N                                                                                                                                                                    :      4.0014:      7.7930:      8.2702:     -0.4772:      0.0001:    YES   
*:           2186:OCCNC(=S)C(=S)NCCO                                                                                                                                                           :      4.0288:     14.3170:      8.3005:      6.0165:      0.0001:    YES   
*:           2233:C[CH]1CC[CH](C)O1                                                                                                                                                            :      0.6097:      3.8270:      4.5206:     -0.6936:      0.0000:    YES   
*:           2242:C[CH]1CSC[CH](C)O1                                                                                                                                                           :      1.6539:      5.0230:      5.6749:     -0.6519:      0.0000:    YES   
*:           2275:CCC(C)(C)C(O)=O                                                                                                                                                              :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2301:CO[CH](C)CCOC=O                                                                                                                                                              :      1.6204:      5.1820:      5.6380:     -0.4560:      0.0000:    YES   
*:           2357:CC(=NO)C(C)(C)C                                                                                                                                                              :      2.1579:      4.7380:      6.2322:     -1.4942:      0.0001:    YES   
*:           2376:CN(C)CCOC(C)=O                                                                                                                                                               :      2.7694:      6.9390:      6.9081:      0.0309:      0.0000:    YES   
*:           2404:CC(C)C[CH](N)C(O)=O                                                                                                                                                          :      4.1572:      8.4570:      8.4424:      0.0146:      0.0000:    YES   
*:           2429:C[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                            :     11.1641:     13.4870:     16.1888:     -2.7018:      0.0001:    YES   
*:           2450:CCOC(=O)NCCSC(N)=N                                                                                                                                                           :      7.3127:     14.2980:     11.9309:      2.3671:      0.0000:    YES   
*:           2460:CC(=O)OCCCN(N=O)C(=N)NN(O)O                                                                                                                                                  :     15.8614:     21.3500:     21.3818:     -0.0318:      0.0001:    YES   
*:           2483:CCN(CC)CC(N)=O                                                                                                                                                               :      4.3609:      9.7100:      8.6677:      1.0423:      0.0000:    YES   
*:           2484:CC[CH](C)[CH](NN)C(O)=O                                                                                                                                                      :      5.9309:     10.8360:     10.4033:      0.4327:      0.0000:    YES   
*:           2493:N[CH](C=NO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                           :     11.7042:     17.4740:     16.7859:      0.6881:      0.0001:    YES   
*:           2496:CCCCCSC(N)=N                                                                                                                                                                 :      2.9112:      8.1230:      7.0649:      1.0581:      0.0000:    YES   
*:           2502:NNC(=O)CCCCC(=O)NN                                                                                                                                                           :      8.6302:     15.9590:     13.3875:      2.5715:      0.0000:    YES   
*:           2513:CCOC(C)(C)C                                                                                                                                                                  :     -0.1252:      2.5720:      3.7080:     -1.1360:      0.0000:    YES   
*:           2542:CC(C)OC[CH](O)CO                                                                                                                                                             :      3.8422:      8.4460:      8.0942:      0.3518:      0.0000:    YES   
*:           2543:OCC[S+](CCO)CCO                                                                                                                                                              :      3.3221:      9.7620:      7.5192:      2.2428:      0.0001:    YES   
*:           2662:OC1=CC(=O)C(=CC1=O)O                                                                                                                                                         :      5.7458:      5.7280:     10.1986:     -4.4706:      0.0000:    YES   
*:           2667:OC1=C(O)C(=O)C(=C(O)C1=O)O                                                                                                                                                   :     10.7095:     -0.4560:     15.6862:    -16.1422:      0.0000:    YES   
*:           2668:O=CC1=CC=CC=N1                                                                                                                                                               :      1.0086:      7.7540:      4.9616:      2.7924:      0.0000:    YES   
*:           2762:CC1=CC(=CC=[N+]1[O-])[N+]([O-])=O                                                                                                                                            :      2.3011:     12.5130:      6.3905:      6.1225:      0.0001:    YES   
*:           2789:CC1=NC2=CN=CN=C2N1                                                                                                                                                           :      6.1579:      9.6600:     10.6543:     -0.9943:      0.0000:    YES   
*:           2799:COC1=C2N=CNC2=NC=N1                                                                                                                                                          :      6.7482:      9.9710:     11.3069:     -1.3359:      0.0001:    YES   
*:           2817:CN1C=NC2=C(O)N=NC(=C12)O                                                                                                                                                     :     10.9324:     16.3460:     15.9326:      0.4134:      0.0001:    YES   
*:           2899:CC1=CC=CN=C1                                                                                                                                                                 :      1.5069:      5.1090:      5.5124:     -0.4034:      0.0000:    YES   
*:           2935:C=CCOC(=O)OCC#N                                                                                                                                                              :      4.7871:      2.6520:      9.1388:     -6.4868:      0.0001:    YES   
*:           2942:OC(=O)CCC(=O)CSC#N                                                                                                                                                           :      5.4231:     12.5360:      9.8420:      2.6940:      0.0001:    YES   
*:           3001:CN1C=NC(=C1SCC(O)=O)[N+]([O-])=O                                                                                                                                             :      9.0369:     13.1640:     13.8371:     -0.6731:      0.0001:    YES   
*:           3002:NC(=N)SC1=CC=CC=N1                                                                                                                                                           :      4.1043:     10.6070:      8.3839:      2.2231:      0.0000:    YES   
*:           3007:CC1=NNC2=C1N=CN=C2N                                                                                                                                                          :      7.2698:     13.1190:     11.8835:      1.2355:      0.0001:    YES   
*:           3010:CN1C=NC2=NC=NC(=C12)N                                                                                                                                                        :      8.5932:     11.8240:     13.3465:     -1.5225:      0.0001:    YES   
*:           3058:CC1=CC(=NC(=N1)O)C                                                                                                                                                           :      4.8647:      9.4320:      9.2246:      0.2074:      0.0000:    YES   
*:           3073:COC1=NC(=O)N(C)C=C1                                                                                                                                                          :      5.2051:      7.9210:      9.6009:     -1.6799:      0.0000:    YES   
*:           3087:NC1=C(C=CC=C1)S(N)(=O)=O                                                                                                                                                     :      6.7431:      9.8270:     11.3012:     -1.4742:      0.0000:    YES   
*:           3089:CC1=C(CO)C(=NC(=N1)O)O                                                                                                                                                       :      8.1096:     17.8510:     12.8120:      5.0390:      0.0000:    YES   
*:           3101:NC1=CC(=C(C=C1)S(O)(=O)=O)N                                                                                                                                                  :      9.4476:     15.5030:     14.2912:      1.2118:      0.0000:    YES   
*:           3117:CC(C)=C1NC(=S)NC1=S                                                                                                                                                          :      2.5818:      5.9630:      6.7008:     -0.7378:      0.0001:    YES   
*:           3157:CCOC(=S)SCC#C                                                                                                                                                                :     -0.3377:      5.7670:      3.4731:      2.2939:      0.0001:    YES   
*:           3205:CCN1C=CC=C1                                                                                                                                                                  :      1.7631:      3.5900:      5.7957:     -2.2057:      0.0000:    YES   
*:           3206:C=CCOCCC#N                                                                                                                                                                   :      1.9580:      6.2060:      6.0112:      0.1948:      0.0001:    YES   
*:           3224:CC(=O)N1CCCC1=O                                                                                                                                                              :      3.2061:      7.1320:      7.3910:     -0.2590:      0.0000:    YES   
*:           3264:NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                    :      6.4168:     12.2060:     10.9405:      1.2655:      0.0001:    YES   
*:           3270:NC(=O)NN=C(CCC(O)=O)C(O)=O                                                                                                                                                   :     11.9543:     17.7210:     17.0623:      0.6587:      0.0000:    YES   
*:           3271:CC1=NN=C(NCC=C)S1                                                                                                                                                            :      4.3495:      8.7570:      8.6550:      0.1020:      0.0000:    YES   
*:           3312:CC(=O)C1=C(C)NN=C1C                                                                                                                                                          :      4.0655:      8.0870:      8.3411:     -0.2541:      0.0000:    YES   
*:           3449:OC[CH](O)[CH](O)[CH]1OC(=O)C(=C1O)O                                                                                                                                          :     10.8504:      8.7030:     15.8419:     -7.1389:      0.0000:    YES   
*:           3454:CCN(C)C1=CC=CO1                                                                                                                                                              :      3.1364:      3.9470:      7.3139:     -3.3669:      0.0000:    YES   
*:           3476:CC(C)(C)OC(=O)CSC#N                                                                                                                                                          :      4.8714:      6.6130:      9.2320:     -2.6190:      0.0001:    YES   
*:           3486:CCOC(=O)N1CCCC1=O                                                                                                                                                            :      3.6504:      6.4600:      7.8821:     -1.4221:      0.0000:    YES   
*:           3495:OC[CH]1O[CH]2NC(=S)O[CH]2[CH](O)[CH]1O                                                                                                                                       :      7.6329:     14.7880:     12.2850:      2.5030:      0.0001:    YES   
*:           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   
*:           3523:CN(C)C=NS(=O)(=O)C1=C(N=CN1C)[N+]([O-])=O                                                                                                                                    :      8.3301:     11.1040:     13.0557:     -1.9517:      0.0001:    YES   
*:           3526:C[CH]1CCC=CC1                                                                                                                                                                :     -0.7823:      1.0560:      2.9817:     -1.9257:      0.0000:    YES   
*:           3535:C1CN(CCO1)C2=NCCS2                                                                                                                                                           :      4.9847:     10.1110:      9.3573:      0.7537:      0.0001:    YES   
*:           3545:NC(=O)NC1(CCCC1)C(O)=O                                                                                                                                                       :      8.3274:     12.7880:     13.0528:     -0.2648:      0.0000:    YES   
*:           3564:CCCNC1=CC(=NC(=N1)N)S                                                                                                                                                        :      7.3444:      7.7240:     11.9660:     -4.2420:      0.0000:    YES   
*:           3565:CCSC1=CC(=NC(=N1)N)NC                                                                                                                                                        :      7.9518:      8.3700:     12.6375:     -4.2675:      0.0001:    YES   
*:           3577:CC(=C)CCC(C)=O                                                                                                                                                               :     -0.1480:      3.8700:      3.6828:      0.1872:      0.0000:    YES   
*:           3585:CCCCOC(=O)C=C                                                                                                                                                                :      1.2159:      3.6660:      5.1908:     -1.5248:      0.0000:    YES   
*:           3594:CC(C)COC(=O)C=C                                                                                                                                                              :      1.1575:      3.6660:      5.1261:     -1.4601:      0.0000:    YES   
*:           3616:COCCOC(=O)C(C)=C                                                                                                                                                             :      1.8349:      5.6480:      5.8751:     -0.2271:      0.0000:    YES   
*:           3618:CCCOC(=O)CC(C)=O                                                                                                                                                             :      1.3981:      6.6820:      5.3922:      1.2898:      0.0000:    YES   
*:           3643:OC[C]12OC[CH](O1)[CH](O)[CH](O)[CH]2O                                                                                                                                        :      9.2005:     14.1630:     14.0179:      0.1451:      0.0001:    YES   
*:           3654:CC[CH]1CCC(C1)=NO                                                                                                                                                            :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3695:CCOC(=O)CCC(C)=NO                                                                                                                                                            :      3.0079:      7.4850:      7.1718:      0.3132:      0.0001:    YES   
*:           3718:C[CH]1CC(C)(C)SC(=S)N1                                                                                                                                                       :      0.0420:      4.1380:      3.8929:      0.2451:      0.0001:    YES   
*:           3744:NC(=O)NC1CCCCC1                                                                                                                                                              :      4.7685:      8.8360:      9.1182:     -0.2822:      0.0000:    YES   
*:           3749:CCN(CN(CC)C=O)C=O                                                                                                                                                            :      5.7284:      7.1850:     10.1794:     -2.9944:      0.0000:    YES   
*:           3758:OCCN1CSC(=S)N(CCO)C1                                                                                                                                                         :      5.4614:      8.1740:      9.8842:     -1.7102:      0.0001:    YES   
*:           3768:N[CH](CCC[CH](N)C(O)=O)C(O)=O                                                                                                                                                :      9.1922:     16.2730:     14.0088:      2.2642:      0.0000:    YES   
*:           3782:CC1(O)CCCCC1                                                                                                                                                                 :      1.6638:      5.1870:      5.6859:     -0.4989:      0.0000:    YES   
*:           3793:CC[C](C)(O)C1CC1                                                                                                                                                             :      1.4140:      5.1870:      5.4098:     -0.2228:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                               :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3795:CCS[CH]1CCC[CH]1O                                                                                                                                                            :      0.9911:      7.2820:      4.9422:      2.3398:      0.0000:    YES   
*:           3813:CCC(CC)OC(C)=O                                                                                                                                                               :      1.0509:      3.2640:      5.0083:     -1.7443:      0.0000:    YES   
*:           3869:NC1CCCCCC1                                                                                                                                                                   :      0.9573:      4.7380:      4.9049:     -0.1669:      0.0000:    YES   
*:           3894:CC(C)NC(=O)C(C)C                                                                                                                                                             :      2.7768:      7.1170:      6.9164:      0.2006:      0.0000:    YES   
*:           3911:CCN(CC)C[CH](O)C=O                                                                                                                                                           :      4.3480:      7.9100:      8.6534:     -0.7434:      0.0000:    YES   
*:           3925:CC(C)CN(C)CC(O)=O                                                                                                                                                            :      4.5149:      7.8960:      8.8379:     -0.9419:      0.0000:    YES   
*:           3975:CN(C)COC(=S)SCN(C)C                                                                                                                                                          :      4.0822:      7.8700:      8.3595:     -0.4895:      0.0000:    YES   
*:           3985:C[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                     :     14.9452:      8.9280:     20.3689:    -11.4409:      0.0001:    YES   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                              :      1.3678:      4.6310:      5.3587:     -0.7277:      0.0000:    YES   
*:           4021:CCOC[CH](O)COCCO                                                                                                                                                             :      3.3700:     10.3780:      7.5721:      2.8059:      0.0000:    YES   
*:           4059:C[CH](O)CN(C)C[CH](C)O                                                                                                                                                       :      5.4566:      9.8180:      9.8790:     -0.0610:      0.0000:    YES   
*:           4085:[O-][N+](=O)C1=CC2=C(NC(=S)S2)C=C1                                                                                                                                           :      3.9814:      7.3200:      8.2481:     -0.9281:      0.0001:    YES   
*:           4100:OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O                                                                                                                                              :     10.9357:     14.3390:     15.9363:     -1.5973:      0.0000:    YES   
*:           4108:O=C1NC2=CC=CC=C2O1                                                                                                                                                           :      4.2677:      7.4370:      8.5646:     -1.1276:      0.0000:    YES   
*:           4128:OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                              :      3.7345:      9.3690:      7.9751:      1.3939:      0.0000:    YES   
*:           4138:OS(=O)(=O)C1=C(C=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                     :      6.4377:     13.6060:     10.9636:      2.6424:      0.0001:    YES   
*:           4156:[O-][N+](=O)C1=CC2=C(NC(=N)S2)C=C1                                                                                                                                           :      6.1979:     11.3200:     10.6985:      0.6215:      0.0001:    YES   
*:           4173:N1C=NC2=C1C=CC=C2                                                                                                                                                            :      3.1382:      6.4350:      7.3159:     -0.8809:      0.0000:    YES   
*:           4279:OS(=O)(=O)C1=C(C=O)C=CC=C1                                                                                                                                                   :      4.9099:     11.2030:      9.2745:      1.9285:      0.0000:    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   
*:           4344:CC1=C(C=C(O)C=C1)[N+]([O-])=O                                                                                                                                                :      4.1025:      8.6130:      8.3819:      0.2311:      0.0000:    YES   
*:           4346:ONC1=CC=C(C=C1)C(O)=O                                                                                                                                                        :      7.1289:     13.1150:     11.7277:      1.3873:      0.0001:    YES   
*:           4352:CCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                               :      4.3269:      7.2900:      8.6301:     -1.3401:      0.0000:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                    :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4418:NC(=O)NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                      :     12.8526:     15.7640:     18.0554:     -2.2914:      0.0001:    YES   
*:           4428:NC1=CC=CC(=C1)NC=O                                                                                                                                                           :      5.5798:     11.5240:     10.0151:      1.5089:      0.0000:    YES   
*:           4448:CC1=CC=CC(=C1N)[N+]([O-])=O                                                                                                                                                  :      3.2188:      6.7420:      7.4050:     -0.6630:      0.0000:    YES   
*:           4482:COC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                    :      8.0283:     11.6540:     12.7221:     -1.0681:      0.0000:    YES   
*:           4502:CN1N=NC2=C1C=CC(=C2)N                                                                                                                                                        :      6.3668:      8.9550:     10.8853:     -1.9303:      0.0001:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                                                       :      6.1782:      8.6400:     10.6767:     -2.0367:      0.0001:    YES   
*:           4515:CCOC1=C2N=CNC2=NC=N1                                                                                                                                                         :      6.6022:      9.8480:     11.1454:     -1.2974:      0.0001:    YES   
*:           4517:CN1C=NC2=C(N(C)C=N2)C1=O                                                                                                                                                     :      7.3108:     10.9240:     11.9288:     -1.0048:      0.0001:    YES   
*:           4523:CSC1=NC(=C2N=C(C)NC2=N1)O                                                                                                                                                    :      8.9091:     13.5870:     13.6958:     -0.1088:      0.0001:    YES   
*:           4672:NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                       :      2.4082:      6.7670:      6.5088:      0.2582:      0.0001:    YES   
*:           4679:CC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                  :      7.2854:     12.0080:     11.9008:      0.1072:      0.0000:    YES   
*:           4726:NNC(=S)NC1=CC=CC=C1                                                                                                                                                          :      5.2540:      9.4390:      9.6549:     -0.2159:      0.0000:    YES   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                       :      5.2314:      7.6900:      9.6300:     -1.9400:      0.0001:    YES   
*:           4739:CN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                       :      8.2543:     11.5090:     12.9719:     -1.4629:      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   
*:           4791:O[CH]1CN=C2C=CC=CN2C1                                                                                                                                                        :      4.7550:     10.2270:      9.1033:      1.1237:      0.0000:    YES   
*:           4878:CCCOC1=C2N=CNC2=NC=N1                                                                                                                                                        :      6.4562:      9.7240:     10.9840:     -1.2600:      0.0001:    YES   
*:           4880:NC(=N)NC(=O)C1=CC=C(N)C=C1                                                                                                                                                   :      8.9724:     17.2760:     13.7658:      3.5102:      0.0000:    YES   
*:           4927:ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                     :     13.5908:     21.4760:     18.8715:      2.6045:      0.0001:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                            :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4954:COC1=C(O)C(=CC=C1)C                                                                                                                                                          :      3.6451:      7.4370:      7.8762:     -0.4392:      0.0000:    YES   
*:           4956:COC1=CC(=CC=C1)OC                                                                                                                                                            :      2.7285:      4.7240:      6.8630:     -2.1390:      0.0000:    YES   
*:           4982:OC[CH]1CO[CH](O1)C2=CC=CO2                                                                                                                                                   :      4.9506:     10.0590:      9.3195:      0.7395:      0.0000:    YES   
*:           5002:C[CH](N)C1=CC=CC=C1                                                                                                                                                          :      2.0191:      6.0900:      6.0787:      0.0113:      0.0000:    YES   
*:           5006:NCCC1=CC=CC=C1                                                                                                                                                               :      1.9145:      6.0900:      5.9631:      0.1269:      0.0000:    YES   
*:           5017:CCOC1=CC=C(N)C=C1                                                                                                                                                            :      2.7476:      6.8240:      6.8841:     -0.0601:      0.0000:    YES   
*:           5025:CCOC1=CC(=CC=C1)N                                                                                                                                                            :      2.6783:      6.8240:      6.8074:      0.0166:      0.0000:    YES   
*:           5028:CC(=O)C[N+]1=CC=CC=C1                                                                                                                                                        :      7.8170:     12.9960:     12.4884:      0.5076:      0.0000:    YES   
*:           5047:CCOC(=O)C(C#N)=C(C)C                                                                                                                                                         :      3.5667:      6.1730:      7.7896:     -1.6166:      0.0001:    YES   
*:           5057:CCOC(=O)C1=CNC=C1C                                                                                                                                                           :      4.9267:      7.0680:      9.2931:     -2.2251:      0.0000:    YES   
*:           5080:CN(CC(O)=O)CC1=CC=CO1                                                                                                                                                        :      6.7945:      9.3600:     11.3580:     -1.9980:      0.0000:    YES   
*:           5094:CCOC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                :      7.7297:     13.1560:     12.3919:      0.7641:      0.0000:    YES   
*:           5104:NC1=CC2=C(NCCN2)C=C1                                                                                                                                                         :      7.2007:     12.2970:     11.8071:      0.4899:      0.0000:    YES   
*:           5132:CCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                      :      8.1083:     11.3680:     12.8105:     -1.4425:      0.0001:    YES   
*:           5156:CN1C(=O)N(C)C2=C(N(C)C(=N)N2)C1=O                                                                                                                                            :     11.3022:     13.8890:     16.3415:     -2.4525:      0.0001:    YES   
*:           5172:CCCN1C=NC2=C1N=C(N)N=C2S                                                                                                                                                     :      7.5991:      7.4520:     12.2475:     -4.7955:      0.0001:    YES   
*:           5183:CNCCC1=CC=CC=N1                                                                                                                                                              :      3.1967:      8.6330:      7.3805:      1.2525:      0.0000:    YES   
*:           5188:CC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                     :      9.7355:     16.0860:     14.6095:      1.4765:      0.0000:    YES   
*:           5200:O=C1N[CH](C2CCCC2)C(=O)N1                                                                                                                                                    :      4.5581:      8.5450:      8.8856:     -0.3406:      0.0000:    YES   
*:           5203:C[N+]1=CC=CC(=C1)CC(=O)NO                                                                                                                                                    :     11.4857:     19.2970:     16.5443:      2.7527:      0.0001:    YES   
*:           5207:CCOC1=CN=C(OCC)N=C1                                                                                                                                                          :      4.1274:      6.7850:      8.4095:     -1.6245:      0.0000:    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   
*:           5250:CC(C)NC(=O)NC=C(C#N)C(N)=O                                                                                                                                                   :     10.6274:     17.9360:     15.5954:      2.3406:      0.0001:    YES   
*:           5267:CCCCN1N=NC2=C1N=C(N)N=C2O                                                                                                                                                    :      9.0089:     12.2870:     13.8062:     -1.5192:      0.0001:    YES   
*:           5270:NC1=CC=C(C=C1)C=NNC(=N)NN(O)O                                                                                                                                                :     14.8300:     22.5240:     20.2416:      2.2824:      0.0001:    YES   
*:           5275:OC1(CCCCC1)C#C                                                                                                                                                               :      0.6628:      5.9710:      4.5792:      1.3918:      0.0001:    YES   
*:           5278:C[C](O)(C#C)C1CCC1                                                                                                                                                           :      1.6800:      5.9710:      5.7038:      0.2672:      0.0001:    YES   
*:           5286:CC(C)C=C1CCOC1=O                                                                                                                                                             :      0.8451:      3.7540:      4.7808:     -1.0268:      0.0000:    YES   
*:           5301:CC(=C)COC(=O)C(C)=C                                                                                                                                                          :      1.4065:      3.5260:      5.4014:     -1.8754:      0.0000:    YES   
*:           5311:COC(=O)C1CCC(=O)CC1                                                                                                                                                          :      2.0485:      6.9140:      6.1111:      0.8029:      0.0000:    YES   
*:           5350:C1C=CC[N+]12CC=CC2                                                                                                                                                           :      6.8740:     12.9100:     11.4460:      1.4640:      0.0000:    YES   
*:           5351:O=C1NC[CH]2CCC[CH]1C2                                                                                                                                                        :      1.9662:      7.7060:      6.0202:      1.6858:      0.0000:    YES   
*:           5412:NCCNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                  :      7.2985:     13.3500:     11.9152:      1.4348:      0.0001:    YES   
*:           5424:CCN1N=NC2=C1N=C(N)N=C2NCCO                                                                                                                                                   :     10.7581:     15.9750:     15.7400:      0.2350:      0.0001:    YES   
*:           5440:CC1(C)C(=NO)C(C)(C)C1=NO                                                                                                                                                     :      4.6198:      9.0700:      8.9538:      0.1162:      0.0001:    YES   
*:           5500:OC(=O)CC1CCCCC1                                                                                                                                                              :      0.9574:      5.8790:      4.9050:      0.9740:      0.0000:    YES   
*:           5503:CC=C[CH]1OCC[CH](C)O1                                                                                                                                                        :      1.3437:      4.0920:      5.3320:     -1.2400:      0.0000:    YES   
*:           5534:CCCCC(=O)OCC=C                                                                                                                                                               :      2.0449:      3.2680:      6.1072:     -2.8392:      0.0000:    YES   
*:           5597:CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OC                                                                                                                                    :     11.0204:     14.2670:     16.0299:     -1.7629:      0.0001:    YES   
*:           5615:CCCC[CH](CC)C#N                                                                                                                                                              :      0.5997:      3.7770:      4.5095:     -0.7325:      0.0001:    YES   
*:           5637:N[CH](C1CCCCC1)C(O)=O                                                                                                                                                        :      3.7612:      8.5670:      8.0047:      0.5623:      0.0000:    YES   
*:           5642:CN(C)CCOC(=O)C(C)=C                                                                                                                                                          :      3.5875:      7.0200:      7.8126:     -0.7926:      0.0000:    YES   
*:           5645:C=COCCN1CCOCC1                                                                                                                                                               :      2.3725:      7.5870:      6.4693:      1.1177:      0.0000:    YES   
*:           5654:CC(C)OC(=O)NCC(C)=C                                                                                                                                                          :      4.5625:      6.5020:      8.8905:     -2.3885:      0.0000:    YES   
*:           5676:CCOC(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                   :      5.7192:     10.3980:     10.1693:      0.2287:      0.0000:    YES   
*:           5680:CCCCCCCSC#N                                                                                                                                                                  :      1.8405:      3.6200:      5.8813:     -2.2613:      0.0001:    YES   
*:           5702:CCN(CC)CCCC#N                                                                                                                                                                :      3.2853:      7.3270:      7.4785:     -0.1515:      0.0001:    YES   
*:           5704:C=CCNCCNCC=C                                                                                                                                                                 :      5.3210:      8.0660:      9.7290:     -1.6630:      0.0000:    YES   
*:           5736:CN(CCN(C)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   
*:           5754:C1CN(CCO1)N=NN2CCOCC2                                                                                                                                                        :      6.8467:     12.0360:     11.4158:      0.6202:      0.0000:    YES   
*:           5760:CC(C)C(C)(C)C(C)=O                                                                                                                                                           :     -0.6046:      3.6900:      3.1781:      0.5119:      0.0000:    YES   
*:           5773:CC[CH]1CCC[CH](O)C1                                                                                                                                                          :      1.1361:      5.0640:      5.1025:     -0.0385:      0.0000:    YES   
*:           5810:CC(C)C1OCCCCO1                                                                                                                                                               :      0.3659:      4.0360:      4.2510:     -0.2150:      0.0000:    YES   
*:           5812:C[CH](O)CC[CH]1CCCO1                                                                                                                                                         :      1.8830:      8.0190:      5.9282:      2.0908:      0.0000:    YES   
*:           5813:CC[CH](C(O)=O)C(C)(C)C                                                                                                                                                       :      2.5998:      5.5230:      6.7207:     -1.1977:      0.0000:    YES   
*:           5817:CCOCC=CCOCC                                                                                                                                                                  :      0.3965:      4.4370:      4.2848:      0.1522:      0.0000:    YES   
*:           5821:CC[CH](C=O)[CH](O)C(C)C                                                                                                                                                      :      2.4329:      7.8660:      6.5362:      1.3298:      0.0000:    YES   
*:           5828:CCC(C)(C)SCCC(O)=O                                                                                                                                                           :      2.5187:      7.6180:      6.6310:      0.9870:      0.0000:    YES   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                 :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5872:CCCN1CCCCC1                                                                                                                                                                  :      0.9125:      4.1780:      4.8553:     -0.6773:      0.0000:    YES   
*:           5876:NCCC1CCCCC1                                                                                                                                                                  :      0.8113:      4.6140:      4.7434:     -0.1294:      0.0000:    YES   
*:           5896:CCOC1CCC(N)CC1                                                                                                                                                               :      1.6444:      6.6700:      5.6644:      1.0056:      0.0000:    YES   
*:           5900:CCC(CC)(CC)C(N)=O                                                                                                                                                            :      1.6357:      7.2130:      5.6548:      1.5582:      0.0000:    YES   
*:           5911:C[CH](O)CC(C)(C)NC(C)=O                                                                                                                                                      :      4.3449:     11.4320:      8.6500:      2.7820:      0.0000:    YES   
*:           5913:CC[CH](C)CC[CH](N)C(O)=O                                                                                                                                                     :      3.7269:      8.2110:      7.9667:      0.2443:      0.0000:    YES   
*:           5940:CC(CC(C)(C)C)=NNC(N)=O                                                                                                                                                       :      4.8637:      8.2720:      9.2235:     -0.9515:      0.0000:    YES   
*:           5946:CCCCCC(C)=NNC(N)=S                                                                                                                                                           :      3.3196:      5.6360:      7.5165:     -1.8805:      0.0000:    YES   
*:           5974:CCCCCC[CH]1CS(=O)(=O)NN1                                                                                                                                                     :      5.3727:      7.3300:      9.7862:     -2.4562:      0.0001:    YES   
*:           5987:CC(C)CCC(C)(C)O                                                                                                                                                              :      0.6719:      4.5090:      4.5894:     -0.0804:      0.0000:    YES   
*:           5988:CCCCOCCCC                                                                                                                                                                    :     -0.4731:      2.3260:      3.3235:     -0.9975:      0.0000:    YES   
*:           6018:CCCC[CH](CC)COS(O)(=O)=O                                                                                                                                                     :      3.8586:      7.2280:      8.1123:     -0.8843:      0.0000:    YES   
*:           6036:CC(C)(C)CC(C)(C)N                                                                                                                                                            :      0.5633:      4.2590:      4.4692:     -0.2102:      0.0000:    YES   
*:           6046:CCCCCN(C)CCO                                                                                                                                                                 :      2.1886:      8.2590:      6.2660:      1.9930:      0.0000:    YES   
*:           6064:O[CH](CNCCS)[CH](O)CNCCS                                                                                                                                                     :      9.9356:     16.5830:     14.8307:      1.7523:      0.0001:    YES   
*:           6069:CC[N+](CC)(CC)CC                                                                                                                                                             :      5.5117:     12.0870:      9.9399:      2.1471:      0.0000:    YES   
*:           6078:[O-][N+](=O)N1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                         :      6.3259:      8.7080:     10.8400:     -2.1320:      0.0001:    YES   
*:           6118:[O-][N+](=O)C1=CC2=C(C=C1)N=CC=N2                                                                                                                                            :      4.3432:      8.9510:      8.6480:      0.3030:      0.0001:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                      :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6156:ON1C(=O)NC2=C(C=CC=C2)C1=O                                                                                                                                                   :      8.0003:     12.1400:     12.6911:     -0.5511:      0.0001:    YES   
*:           6194:OC(=O)C1=CC=C(C=O)C=C1                                                                                                                                                       :      3.2373:      9.5690:      7.4254:      2.1436:      0.0000:    YES   
*:           6204:OC(=O)C1=CC(=CC=C1O)C=O                                                                                                                                                      :      4.6490:     10.4510:      8.9861:      1.4649:      0.0000:    YES   
*:           6239:NC1=CC2=C(COC2=O)C=C1                                                                                                                                                        :      4.5535:      8.3470:      8.8806:     -0.5336:      0.0000:    YES   
*:           6244:CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                              :      2.8254:      7.4120:      6.9701:      0.4419:      0.0000:    YES   
*:           6254:OC(=O)C(=O)NC1=CC=CC=C1                                                                                                                                                      :      5.8718:     12.5650:     10.3380:      2.2270:      0.0000:    YES   
*:           6276:COC1=C(O)C(=C(C=O)C=C1)[N+]([O-])=O                                                                                                                                          :      5.8105:      8.9870:     10.2702:     -1.2832:      0.0000:    YES   
*:           6277:COC1=C(C=C(C=O)C=C1O)[N+]([O-])=O                                                                                                                                            :      4.8581:     12.4870:      9.2173:      3.2697:      0.0000:    YES   
*:           6280:COC(=O)C1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                          :      5.8976:      7.3460:     10.3665:     -3.0205:      0.0000:    YES   
*:           6325:CC1=CC2=C(NC=N2)C=C1                                                                                                                                                         :      3.8673:      6.3930:      8.1219:     -1.7289:      0.0000:    YES   
*:           6332:CC1=CC=C2NC(=O)NC2=C1                                                                                                                                                        :      6.7860:      9.2540:     11.3486:     -2.0946:      0.0000:    YES   
*:           6348:C[C]1(NC(=O)NC1=O)C2=CC=CS2                                                                                                                                                  :      8.2431:     10.0390:     12.9595:     -2.9205:      0.0001:    YES   
*:           6351:CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                             :      5.2857:      9.2730:      9.6901:     -0.4171:      0.0001:    YES   
*:           6359:NC(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                   :      9.1794:     14.3930:     13.9946:      0.3984:      0.0000:    YES   
*:           6379:CCOC(=O)C1=C(O)C(=C(O)N=C1)[N+]([O-])=O                                                                                                                                      :      9.1949:      7.4890:     14.0118:     -6.5228:      0.0001:    YES   
*:           6384:CSC1=NC2=CC=CC=C2N1                                                                                                                                                          :      4.5481:      7.9710:      8.8746:     -0.9036:      0.0001:    YES   
*:           6397:O=C(NNCC#N)C1=CC=NC=C1                                                                                                                                                       :      8.4023:     16.9590:     13.1355:      3.8235:      0.0001:    YES   
*:           6415:NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                       :      7.8124:     14.7770:     12.4834:      2.2936:      0.0001:    YES   
*:           6447:CC(=O)C1=CC(=CC=C1)O                                                                                                                                                         :      3.5746:      8.9910:      7.7984:      1.1926:      0.0000:    YES   
*:           6458:CC1=CC(=O)C=C(C)C1=O                                                                                                                                                         :      2.0632:      8.5230:      6.1274:      2.3956:      0.0000:    YES   
*:           6475:COC1=CC(=O)C(=CC1=O)C                                                                                                                                                        :      3.5429:      8.9000:      7.7633:      1.1367:      0.0000:    YES   
*:           6479:O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                     :      5.3793:      8.1610:      9.7935:     -1.6325:      0.0000:    YES   
*:           6495:OC(=O)CC1=CC=C(O)C=C1                                                                                                                                                        :      4.5425:     11.3370:      8.8684:      2.4686:      0.0000:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                                                        :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6518:O=C1OC(=O)[CH]2[CH]3CC[CH](O3)[CH]12                                                                                                                                         :      3.9893:      7.9790:      8.2568:     -0.2778:      0.0001:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                     :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6591:NC(=O)OCC1=CC=CC=C1                                                                                                                                                          :      4.7436:      8.4960:      9.0907:     -0.5947:      0.0000:    YES   
*:           6614:CC1=CC(=C(C(=C1)O)[N+]([O-])=O)C                                                                                                                                             :      4.8745:      5.0700:      9.2354:     -4.1654:      0.0000:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                       :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6617:CCOC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                 :      2.0649:      5.7770:      6.1293:     -0.3523:      0.0000:    YES   
*:           6634:CC(N)=C1C(=O)OC(=CC1=O)C                                                                                                                                                     :      6.4630:     10.5420:     10.9916:     -0.4496:      0.0000:    YES   
*:           6637:COC1=CC(=C(C=C1)[N+]([O-])=O)C                                                                                                                                               :      2.8958:      5.8570:      7.0479:     -1.1909:      0.0000:    YES   
*:           6641:O[CH](CC1=CC=CC=N1)C(O)=O                                                                                                                                                    :      5.3373:     10.9210:      9.7470:      1.1740:      0.0000:    YES   
*:           6647:CCCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                              :      4.1809:      7.1670:      8.4686:     -1.3016:      0.0000:    YES   
*:           6680:NC(=O)NN=CC1=CC=CC=C1                                                                                                                                                        :      6.0121:     10.1030:     10.4931:     -0.3901:      0.0000:    YES   
*:           6698:CC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                     :      8.0289:     13.2060:     12.7227:      0.4833:      0.0000:    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   
*:           6730:NC1=NC2=C(N=CN2)C(=N1)SCC=C                                                                                                                                                  :      8.5215:      9.4310:     13.2673:     -3.8363:      0.0001:    YES   
*:           6748:CN1C(=O)N(C)C2=C1C=CC=C2                                                                                                                                                     :      5.8054:      6.6740:     10.2646:     -3.5906:      0.0000:    YES   
*:           6760:COCC1=C(C#N)C(=NC(=C1)C)O                                                                                                                                                    :      6.4329:     12.9960:     10.9583:      2.0377:      0.0001:    YES   
*:           6766:CC(=O)C1=CC=C(NC(N)=O)C=C1                                                                                                                                                   :      7.0862:     12.4350:     11.6805:      0.7545:      0.0000:    YES   
*:           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   
*:           6834:NC(=O)C(CCC#N)(CCC#N)C#N                                                                                                                                                     :      8.9037:     17.6060:     13.6898:      3.9162:      0.0002:    YES   
*:           6842:CC(=NNC(N)=S)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                       :      5.6453:      9.7470:     10.0875:     -0.3405:      0.0001:    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   
*:           6897:COC1=C(C=CC=C1)C(C)=O                                                                                                                                                        :      1.3915:      6.2370:      5.3848:      0.8522:      0.0000:    YES   
*:           6906:OC(=O)CSCC1=CC=CC=C1                                                                                                                                                         :      2.9588:      9.3260:      7.1175:      2.2085:      0.0000:    YES   
*:           6935:COC1=C(OC)C=C(C=O)C=C1                                                                                                                                                       :      3.1617:      7.3280:      7.3418:     -0.0138:      0.0000:    YES   
*:           6970:COC1=CC(=CC(=C1)OC)C(O)=O                                                                                                                                                    :      5.6129:      9.4210:     10.0518:     -0.6308:      0.0000:    YES   
*:           7008:O=CNCCC1=CC=CC=C1                                                                                                                                                            :      3.2336:      8.4440:      7.4213:      1.0227:      0.0000:    YES   
*:           7017:OC1=C2NCCCC2=CC=C1                                                                                                                                                           :      3.5918:      9.5510:      7.8174:      1.7336:      0.0000:    YES   
*:           7028:CCOC(=O)NC1=CC=CC=C1                                                                                                                                                         :      4.2893:      7.5380:      8.5885:     -1.0505:      0.0000:    YES   
*:           7049:C[CH](CC1=CC=CC=C1)[N+]([O-])=O                                                                                                                                              :      1.1903:      5.2230:      5.1625:      0.0605:      0.0000:    YES   
*:           7058:N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                    :      4.7184:      9.9210:      9.0629:      0.8581:      0.0000:    YES   
*:           7070:N[CH](CC(O)=O)C1=CC=CC=C1                                                                                                                                                    :      5.0104:     11.2190:      9.3856:      1.8334:      0.0000:    YES   
*:           7130:CC(=NNC(N)=O)C1=CC=CC=C1                                                                                                                                                     :      6.5615:      9.9790:     11.1004:     -1.1214:      0.0000:    YES   
*:           7134:COC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                    :      5.2845:      8.6950:      9.6887:     -0.9937:      0.0001:    YES   
*:           7135:CC(=NNC(N)=S)C1=CC=C(O)C=C1                                                                                                                                                  :      6.6864:     11.3270:     11.2386:      0.0884:      0.0001:    YES   
*:           7143:CCCCN1C=C(C#N)C(=O)NC1=O                                                                                                                                                     :      8.4283:     12.0030:     13.1643:     -1.1613:      0.0001:    YES   
*:           7187:CCC(=O)NNC1=CC=CC=C1                                                                                                                                                         :      5.4381:     10.4660:      9.8585:      0.6075:      0.0000:    YES   
*:           7209:CCOC1=CC=C(NC(N)=O)C=C1                                                                                                                                                      :      6.4127:     10.8010:     10.9360:     -0.1350:      0.0000:    YES   
*:           7225:CCC1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                   :      7.8363:     12.4470:     12.5098:     -0.0628:      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   
*:           7242:CC(C)NS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                     :      4.2522:      8.1900:      8.5474:     -0.3574:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                 :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7252:COC1=NC=NC2=C1C=NN2C(C)C                                                                                                                                                     :      6.4140:      8.4020:     10.9374:     -2.5354:      0.0001:    YES   
*:           7284:CCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                       :      6.7639:      9.2780:     11.3243:     -2.0463:      0.0001:    YES   
*:           7315:CCOCC1=CC=CC=C1                                                                                                                                                              :      0.4781:      4.0340:      4.3751:     -0.3411:      0.0000:    YES   
*:           7350:COC1=C(O)C(=CC(=C1)C)OC                                                                                                                                                      :      5.0930:      8.6660:      9.4770:     -0.8110:      0.0000:    YES   
*:           7384:CCNC1=CC=C(C)C=C1                                                                                                                                                            :      2.7423:      5.2130:      6.8782:     -1.6652:      0.0000:    YES   
*:           7397:CNC1=C(C)C=CC=C1C                                                                                                                                                            :      3.1474:      5.2930:      7.3260:     -2.0330:      0.0000:    YES   
*:           7398:CC1=C(NCCO)C=CC=C1                                                                                                                                                           :      3.9421:      9.6500:      8.2046:      1.4454:      0.0000:    YES   
*:           7399:CC1=CC=CC(=C1)NCCO                                                                                                                                                           :      3.7373:      9.6500:      7.9782:      1.6718:      0.0000:    YES   
*:           7418:CCC(=O)C[N+]1=CC=CC=C1                                                                                                                                                       :      7.6709:     12.8730:     12.3270:      0.5460:      0.0000:    YES   
*:           7422:C[CH]1CC(=O)C[C](C)(C1)C#N                                                                                                                                                   :      2.0773:      7.4270:      6.1431:      1.2839:      0.0001:    YES   
*:           7437:COC(OC)C1=CC(=CC=C1)N                                                                                                                                                        :      4.0391:      8.8420:      8.3119:      0.5301:      0.0000:    YES   
*:           7450:CC(C)OC(=O)NCC1=CC=CO1                                                                                                                                                       :      5.6734:      7.9100:     10.1187:     -2.2087:      0.0000:    YES   
*:           7460:C[CH](CC(O)=O)C(NC(C)=O)(C(O)=O)C(O)=O                                                                                                                                       :     13.0708:     21.3260:     18.2967:      3.0293:      0.0000:    YES   
*:           7487:CN(C)NC(=S)NC1=CC=CC=C1                                                                                                                                                      :      6.3785:      8.7570:     10.8981:     -2.1411:      0.0001:    YES   
*:           7491:CCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                       :      8.3862:     12.4510:     13.1178:     -0.6668:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                    :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7516:CNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                             :     12.8917:     13.5560:     18.0988:     -4.5428:      0.0001:    YES   
*:           7527:CN(C)C1=C2N=C(NC2=NC(=N1)S(C)(=O)=O)S(C)(=O)=O                                                                                                                               :     12.9316:     17.1810:     18.1428:     -0.9618:      0.0001:    YES   
*:           7538:C[CH](CC1=CC=CC=C1)NN                                                                                                                                                        :      3.4558:      8.3470:      7.6670:      0.6800:      0.0000:    YES   
*:           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   
*:           7559:CCOC(=O)C1=CNC(=C1C)CN                                                                                                                                                       :      6.6900:     11.0120:     11.2425:     -0.2305:      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   
*:           7598:CCNC1=NC2=C(NCC)N=CN=C2N1                                                                                                                                                    :     10.7562:     15.6760:     15.7378:     -0.0618:      0.0001:    YES   
*:           7636:CCCCCC#COC(=O)OC                                                                                                                                                             :      2.6219:      2.3680:      6.7451:     -4.3771:      0.0001:    YES   
*:           7641:CC(=O)OC1(CCCCC1)C(O)=O                                                                                                                                                      :      5.1726:      7.7750:      9.5650:     -1.7900:      0.0000:    YES   
*:           7651:CCOC(=O)[CH]1C[C]1(C)OC(C)=O                                                                                                                                                 :      2.8257:      6.2430:      6.9704:     -0.7274:      0.0000:    YES   
*:           7656:C[CH](O)C(=O)O[CH](C)C(=O)OCC=C                                                                                                                                              :      7.8500:      5.9710:     12.5249:     -6.5539:      0.0000:    YES   
*:           7671:C[N+](C)(C)C1=CC=CC=C1                                                                                                                                                       :      6.4630:     13.1790:     10.9915:      2.1875:      0.0000:    YES   
*:           7686:CCCC1(C)CC(=O)NC(=O)C1                                                                                                                                                       :      3.9063:      6.9830:      8.1651:     -1.1821:      0.0000:    YES   
*:           7744:CCC(CC)C(=O)NC(=O)NC(C)=O                                                                                                                                                    :      6.8159:     11.9630:     11.3817:      0.5813:      0.0000:    YES   
*:           7766:O[CH]1CCC[CH]2CCC[CH]12                                                                                                                                                      :      0.1551:      5.2970:      4.0180:      1.2790:      0.0000:    YES   
*:           7795:CCCCCOC(=O)C(C)=C                                                                                                                                                            :      0.9525:      3.3470:      4.8995:     -1.5525:      0.0000:    YES   
*:           7809:CCC[CH](C(C)=O)C(=O)OCC                                                                                                                                                      :      2.6867:      6.4370:      6.8167:     -0.3797:      0.0000:    YES   
*:           7841:COCCOCCOC(=O)CC(C)=O                                                                                                                                                         :      2.2867:     10.5450:      6.3745:      4.1705:      0.0000:    YES   
*:           7854:C[CH](N)CC1=CCCCC1                                                                                                                                                           :      1.3145:      4.4750:      5.2997:     -0.8247:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                 :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7912:CC(C)CC[CH](NC(C)=O)C(O)=O                                                                                                                                                   :      5.3484:     10.8240:      9.7593:      1.0647:      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   
*:           7930:C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O                                                                                                                                         :     12.8288:     20.9910:     18.0292:      2.9618:      0.0001:    YES   
*:           7931:CCOC(=O)[CH](C)CC(C)=NNC(N)=O                                                                                                                                                :      6.4920:     11.0190:     11.0236:     -0.0046:      0.0000:    YES   
*:           7935:CCCC=C(CC)C=NNC(N)=S                                                                                                                                                         :      3.3658:      5.4960:      7.5675:     -2.0715:      0.0000:    YES   
*:           7971:CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C                                                                                                                                               :      9.8030:      7.7640:     14.6841:     -6.9201:      0.0001:    YES   
*:           7980:CCCCC(=O)CCCC                                                                                                                                                                :      0.0543:      3.5670:      3.9065:     -0.3395:      0.0000:    YES   
*:           7990:CCCC1(O)CCCCC1                                                                                                                                                               :      1.3717:      4.9390:      5.3630:     -0.4240:      0.0000:    YES   
*:           7998:CCCCCCC1OCCO1                                                                                                                                                                :      0.2783:      3.9140:      4.1541:     -0.2401:      0.0000:    YES   
*:           8014:CCCCCC[CH](C)OC=O                                                                                                                                                            :      0.5920:      2.7590:      4.5010:     -1.7420:      0.0000:    YES   
*:           8028:CCCCCCCOC(=O)CO                                                                                                                                                              :      1.4076:      3.8240:      5.4027:     -1.5787:      0.0000:    YES   
*:           8061:CCCCCCCCC(N)=O                                                                                                                                                               :      1.4339:      7.0900:      5.4317:      1.6583:      0.0000:    YES   
*:           8066:CN1CCCC[CH]1C(C)(C)O                                                                                                                                                         :      2.8272:      8.4920:      6.9721:      1.5199:      0.0000:    YES   
*:           8086:CCCN(CCC)C(=O)SCC                                                                                                                                                            :      3.0677:      4.8120:      7.2380:     -2.4260:      0.0000:    YES   
*:           8120:CCCCC[CH]1CNCCN1                                                                                                                                                             :      3.5413:      8.0420:      7.7615:      0.2805:      0.0000:    YES   
*:           8130:CCCCNC(=S)NCCCC                                                                                                                                                              :      3.1577:      5.3800:      7.3375:     -1.9575:      0.0000:    YES   
*:           8144:CCCCCCC(C)(C)O                                                                                                                                                               :      0.5844:      4.3850:      4.4925:     -0.1075:      0.0000:    YES   
*:           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   
*:           8201:C[N+]1(C)CCC[N+](C)(C)CC1                                                                                                                                                    :     11.9259:     18.1350:     17.0310:      1.1040:      0.0000:    YES   
*:           8211:N#CC(C#N)C1=CC=CC=C1                                                                                                                                                         :      4.2158:      8.9910:      8.5072:      0.4838:      0.0001:    YES   
*:           8223:OC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O                                                                                                                                           :      3.9462:     12.5480:      8.2091:      4.3389:      0.0001:    YES   
*:           8227:OC1=CC=NC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                           :      4.6245:     12.5480:      8.9590:      3.5890:      0.0001:    YES   
*:           8268:OC1=CC=C(C=C1)C2=NC=CS2                                                                                                                                                      :      3.5439:     10.5140:      7.7644:      2.7496:      0.0001:    YES   
*:           8280:CC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                      :      5.4089:      7.9470:      9.8262:     -1.8792:      0.0000:    YES   
*:           8287:OC(=O)CSC1=NC2=CC=CC=C2S1                                                                                                                                                    :      5.4891:     13.0910:      9.9149:      3.1761:      0.0001:    YES   
*:           8289:O=C1NC(=O)[CH](O1)C2=CC=CC=C2                                                                                                                                                :      5.9180:      7.4130:     10.3890:     -2.9760:      0.0001:    YES   
*:           8303:OC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                           :      3.6346:     10.2920:      7.8647:      2.4273:      0.0000:    YES   
*:           8317:OC(=O)CNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                         :      9.4389:     16.9510:     14.2815:      2.6695:      0.0001:    YES   
*:           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   
*:           8359:CC(=CC1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                  :      3.4276:      7.6680:      7.6358:      0.0322:      0.0001:    YES   
*:           8409:OC(=O)CSC(=S)C1=CC=CC=C1                                                                                                                                                     :      1.8656:      9.5200:      5.9090:      3.6110:      0.0000:    YES   
*:           8411:CC(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                    :      4.6924:      9.7060:      9.0340:      0.6720:      0.0000:    YES   
*:           8469:CC1=CC(=CC(=C1O)C)SC#N                                                                                                                                                       :      4.4564:      8.9550:      8.7731:      0.1819:      0.0001:    YES   
*:           8484:NC1=C(C=CC=C1)C=CC(O)=O                                                                                                                                                      :      5.5014:     11.3400:      9.9285:      1.4115:      0.0000:    YES   
*:           8510:CNC(=O)OC1=CC(=CC=C1)C=O                                                                                                                                                     :      6.6017:     10.0960:     11.1448:     -1.0488:      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   
*:           8550:CCN1C(=CC(=O)C=C1C(O)=O)C(O)=O                                                                                                                                               :      9.8284:     15.9390:     14.7121:      1.2269:      0.0000:    YES   
*:           8563:CC(=O)NC1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                :      7.8960:     14.8570:     12.5758:      2.2812:      0.0001:    YES   
*:           8583:CC1=C(C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C)[N+]([O-])=O                                                                                                                   :      4.7369:      9.3520:      9.0833:      0.2687:      0.0001:    YES   
*:           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   
*:           8652:OC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                              :      8.2954:     13.7570:     13.0173:      0.7397:      0.0001:    YES   
*:           8654:OC(=O)C=CC(=O)NCC1=CC=NC=C1                                                                                                                                                  :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8655:OC(=O)C=CC(=O)NCC1=CC=CN=C1                                                                                                                                                  :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8670:C[CH](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O                                                                                                                                 :      8.6011:     14.4230:     13.3553:      1.0677:      0.0001:    YES   
*:           8698:OC(=O)CCC(=NNC1=CC=C(C=N1)[N+]([O-])=O)C(O)=O                                                                                                                                :     10.4913:     19.2920:     15.4449:      3.8471:      0.0001:    YES   
*:           8740:OC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                     :      3.0323:     10.0140:      7.1988:      2.8152:      0.0000:    YES   
*:           8753:C[C]1(O[CH]1C(O)=O)C2=CC=CC=C2                                                                                                                                               :      5.4661:      9.1690:      9.8895:     -0.7205:      0.0001:    YES   
*:           8811:CC[CH](C#N)C1=CC=CC=C1                                                                                                                                                       :      2.0717:      5.3620:      6.1368:     -0.7748:      0.0001:    YES   
*:           8815:CC1=C(C)C=C(CC#N)C=C1                                                                                                                                                        :      2.1514:      5.5230:      6.2250:     -0.7020:      0.0001:    YES   
*:           8832:CC(=O)CC(=O)NC1=CC=CC=C1                                                                                                                                                     :      4.8167:     11.3820:      9.1715:      2.2105:      0.0000:    YES   
*:           8834:CON=C(C)C(=O)C1=CC=CC=C1                                                                                                                                                     :      2.8169:      5.3010:      6.9607:     -1.6597:      0.0001:    YES   
*:           8843:CC(=O)NCC(=O)C1=CC=CC=C1                                                                                                                                                     :      4.8167:     10.1850:      9.1715:      1.0135:      0.0000:    YES   
*:           8893:C[CH](COC(=O)C1=CC=CC=C1)[N+]([O-])=O                                                                                                                                        :      2.8984:      7.4560:      7.0508:      0.4052:      0.0001:    YES   
*:           8925:C1CN=C(S1)SCC2=CC=CC=C2                                                                                                                                                      :      2.6684:      7.7060:      6.7965:      0.9095:      0.0001:    YES   
*:           8929:CC1=NC2=CC=CC3=C2N1CCN3                                                                                                                                                      :      6.5011:      8.5300:     11.0337:     -2.5037:      0.0001:    YES   
*:           8945:CCOC(=O)NC1=NC2=CC=CC=C2N1                                                                                                                                                   :      7.6134:     11.7060:     12.2633:     -0.5573:      0.0001:    YES   
*:           8947:COC1=CC=C(C=C1OC)C2=NNC(=N)S2                                                                                                                                                :      5.9303:     12.2150:     10.4026:      1.8124:      0.0001:    YES   
*:           8955:CN(C)C(=O)OC1=C(C=C(C=C1C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                          :      8.1279:     11.9170:     12.8322:     -0.9152:      0.0001:    YES   
*:           8975:C1CN=C(CC2=CC=CC=C2)N1                                                                                                                                                       :      3.3060:      7.2860:      7.5014:     -0.2154:      0.0000:    YES   
*:           8983:CN1NC(=O)C[CH]1C2=CC=CC=C2                                                                                                                                                   :      5.3797:     11.0960:      9.7939:      1.3021:      0.0001:    YES   
*:           9005:C[CH]1CN(CC2=CC=CO2)C(=S)NC1=O                                                                                                                                               :      5.7438:      9.9360:     10.1964:     -0.2604:      0.0001:    YES   
*:           9011:CCOC(=O)C(=O)NNC1=CC=CC=C1                                                                                                                                                   :      7.1462:     12.3170:     11.7468:      0.5702:      0.0000:    YES   
*:           9064:CCSC1=NC2=NC(=NC(=C2C=N1)O)SCC                                                                                                                                               :      9.7249:     13.4390:     14.5977:     -1.1587:      0.0001:    YES   
*:           9111:CC(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                      :      1.4861:      4.9240:      5.4894:     -0.5654:      0.0000:    YES   
*:           9127:C[CH](C(C)=O)C1=CC=CC=C1                                                                                                                                                     :      0.8089:      5.2750:      4.7407:      0.5343:      0.0000:    YES   
*:           9133:CC1=CC2=C(OCCSC2)C=C1                                                                                                                                                        :      3.1044:      5.7380:      7.2785:     -1.5405:      0.0000:    YES   
*:           9191:CC1=CC(=C(CC(O)=O)C=C1)C                                                                                                                                                     :      4.0264:      7.2680:      8.2978:     -1.0298:      0.0000:    YES   
*:           9208:CC(=O)OCCOC1=CC=CC=C1                                                                                                                                                        :      3.1612:      5.9960:      7.3413:     -1.3453:      0.0000:    YES   
*:           9216:CC(C)OC(=O)C1=CC=C(O)C=C1                                                                                                                                                    :      4.9943:      8.1960:      9.3678:     -1.1718:      0.0000:    YES   
*:           9223:CCC(=O)C1=CC=C(O)C(=C1)OC                                                                                                                                                    :      5.5917:     10.0960:     10.0283:      0.0677:      0.0000:    YES   
*:           9242:CCC(=O)C1=C(O)C=C(OC)C=C1                                                                                                                                                    :      4.9943:      6.9960:      9.3678:     -2.3718:      0.0000:    YES   
*:           9249:COC1=C(CCC(O)=O)C=CC=C1                                                                                                                                                      :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9251:CC1=CC(=C(C)C=C1)OCC(O)=O                                                                                                                                                    :      4.7894:      7.6900:      9.1414:     -1.4514:      0.0000:    YES   
*:           9270:CCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                 :      8.3334:     16.7100:     13.0594:      3.6506:      0.0000:    YES   
*:           9277:CCOC(=O)C1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                              :      3.9505:      7.9710:      8.2139:     -0.2429:      0.0000:    YES   
*:           9293:CN(C)C1=CC=C(C=C)C=C1                                                                                                                                                        :      2.4515:      4.3580:      6.5568:     -2.1988:      0.0000:    YES   
*:           9312:C[CH](O)CN=CC1=CC=CC=C1                                                                                                                                                      :      3.5457:      7.5990:      7.7664:     -0.1674:      0.0000:    YES   
*:           9326:CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                                                                     :      4.0335:      8.1240:      8.3056:     -0.1816:      0.0000:    YES   
*:           9329:OCCCN=CC1=CC=CC=C1                                                                                                                                                           :      1.9650:      7.5990:      6.0189:      1.5801:      0.0000:    YES   
*:           9354:CCOC1=CC=C(NC(C)=O)C=C1                                                                                                                                                      :      4.0848:      9.3140:      8.3624:      0.9516:      0.0000:    YES   
*:           9400:NC(=O)OCCCC1=CC=CC=C1                                                                                                                                                        :      4.4515:      8.2490:      8.7678:     -0.5188:      0.0000:    YES   
*:           9401:OC(=O)CNCCC1=CC=CC=C1                                                                                                                                                        :      4.6815:      9.5770:      9.0221:      0.5549:      0.0000:    YES   
*:           9405:CC1=CC=CC(=C1)SC[CH](N)C(O)=O                                                                                                                                                :      5.7923:     11.4550:     10.2501:      1.2049:      0.0000:    YES   
*:           9407:N[CH](CSCC1=CC=CC=C1)C(O)=O                                                                                                                                                  :      5.6165:     11.8890:     10.0558:      1.8332:      0.0000:    YES   
*:           9459:C1CCN(C1)N=NC2=CC=CC=C2                                                                                                                                                      :      5.1602:      6.3800:      9.5512:     -3.1712:      0.0000:    YES   
*:           9468:CCOC(=O)C1=CC=C(NC(N)=N)C=C1                                                                                                                                                 :      7.3900:     12.9590:     12.0164:      0.9426:      0.0000:    YES   
*:           9480:CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                           :      7.7728:     10.9790:     12.4396:     -1.4606:      0.0001:    YES   
*:           9529:C1CN(CCN1)C2=CC=CC=C2                                                                                                                                                        :      4.8665:      7.9470:      9.2265:     -1.2795:      0.0000:    YES   
*:           9568:CCOC1=C(NCC(N)=O)C=CC=C1                                                                                                                                                     :      6.2667:     12.0020:     10.7745:      1.2275:      0.0000:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                               :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9603:CCSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                            :     10.8769:     11.8600:     15.8713:     -4.0113:      0.0001:    YES   
*:           9614:CCCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                      :      6.6179:      9.1560:     11.1628:     -2.0068:      0.0001:    YES   
*:           9621:NC1=NC(=C2N=NN(C3CCCCC3)C2=N1)O                                                                                                                                              :     10.6409:     12.3960:     15.6103:     -3.2143:      0.0001:    YES   
*:           9683:CCOC[CH](O)C1=CC=CC=C1                                                                                                                                                       :      2.6758:      8.3480:      6.8047:      1.5433:      0.0000:    YES   
*:           9688:CCCCOC1=CC(=CC=C1)O                                                                                                                                                          :      2.6092:      7.1100:      6.7310:      0.3790:      0.0000:    YES   
*:           9692:C[CH]1CCO[C](C)(O1)C2=CC=CS2                                                                                                                                                 :      3.3552:      5.6400:      7.5558:     -1.9158:      0.0001:    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   
*:           9746:CC[CH](C)C1=C(S)C=CC=C1                                                                                                                                                      :     -0.5085:      2.8700:      3.2844:     -0.4144:      0.0000:    YES   
*:           9752:CCCCCC1=CC=CC=N1                                                                                                                                                             :     -0.0083:      4.6160:      3.8373:      0.7787:      0.0000:    YES   
*:           9763:CN1C[CH]2[CH]3C[CH](C=C3)[CH]2C1                                                                                                                                             :      2.0983:      4.6990:      6.1663:     -1.4673:      0.0001:    YES   
*:           9793:CC[C](O)(CN)C1=CC=CC=C1                                                                                                                                                      :      4.6266:     10.2810:      8.9613:      1.3197:      0.0000:    YES   
*:           9798:CN[CH](C)[CH](O)C1=CC=CC=C1                                                                                                                                                  :      4.6090:     10.0630:      8.9419:      1.1211:      0.0000:    YES   
*:           9800:CC(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                    :      7.4664:     12.7500:     12.1009:      0.6491:      0.0000:    YES   
*:           9813:CCOC1=CC(=C(OCC)C=C1)N                                                                                                                                                       :      3.8931:      7.9320:      8.1504:     -0.2184:      0.0000:    YES   
*:           9824:O=C1CCC(=O)N1C2CCCCC2                                                                                                                                                        :      2.8487:      6.9960:      6.9959:      0.0001:      0.0000:    YES   
*:           9829:CCOC(=O)SC1=NC(=CC(C)(C)S1)C                                                                                                                                                 :      3.9634:      6.2850:      8.2281:     -1.9431:      0.0001:    YES   
*:           9832:NC(=O)C(C(O)=O)=C1CCCCCC1                                                                                                                                                    :      5.8950:     13.0320:     10.3636:      2.6684:      0.0000:    YES   
*:           9833:CCOC(=O)C(C#N)=C(CC)OCC                                                                                                                                                      :      4.8399:      7.1540:      9.1972:     -2.0432:      0.0001:    YES   
*:           9842:COC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                             :      8.9595:     13.1490:     13.7515:     -0.6025:      0.0000:    YES   
*:           9843:C[N+]1(C)CCSC2=C1C=CC=C2                                                                                                                                                     :      7.9007:     15.0700:     12.5809:      2.4891:      0.0000:    YES   
*:           9867:COCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                   :      8.4065:     13.1760:     13.1402:      0.0358:      0.0001:    YES   
*:           9882:CC(C)CCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                 :      8.6136:      9.0570:     13.3691:     -4.3121:      0.0001:    YES   
*:           9886:CC(C)[CH]1CC=C(C)C=C1                                                                                                                                                        :     -0.9528:      0.5100:      2.7932:     -2.2832:      0.0000:    YES   
*:           9906:COC1=CC=C(C[CH](C)NN)C=C1                                                                                                                                                    :      3.9980:      9.5750:      8.2665:      1.3085:      0.0000:    YES   
*:           9910:CN(C)CCOCC1=CC=CC=N1                                                                                                                                                         :      3.0709:     10.2220:      7.2415:      2.9805:      0.0000:    YES   
*:           9922:CCC1(CC(C)C)C(=O)NC(=S)NC1=O                                                                                                                                                 :      4.9956:      8.3210:      9.3693:     -1.0483:      0.0000:    YES   
*:           9933:O[CH](CC(=O)NCC=C)C(=O)NCC=C                                                                                                                                                 :      8.3667:     11.3340:     13.0962:     -1.7622:      0.0000:    YES   
*:           9958:CC=CC=NNC(=N)C(=N)NN=CC=CC                                                                                                                                                   :      7.4828:     10.5500:     12.1190:     -1.5690:      0.0001:    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   
*:           9999:COC1CC2CC1C3COCC23                                                                                                                                                           :      1.9072:      6.1020:      5.9550:      0.1470:      0.0000:    YES   
*:          10029:CCOC(C)=C(C(C)=O)C(=O)OCC                                                                                                                                                    :      3.5771:      8.0000:      7.8011:      0.1989:      0.0000:    YES   
*:          10032:CC1(C)OC(=O)C[CH]1CCCC(O)=O                                                                                                                                                  :      4.7831:      8.5020:      9.1344:     -0.6324:      0.0000:    YES   
*:          10035:O=COCC1CCC(CC1)COC=O                                                                                                                                                         :      1.1367:      5.6000:      5.1032:      0.4968:      0.0000:    YES   
*:          10086:C[CH](CC(C)(C)[N+]([O-])=O)C(=O)OCC=C                                                                                                                                        :      3.4031:      6.2650:      7.6087:     -1.3437:      0.0001:    YES   
*:          10094:CCCC[CH](CN)C1=CC=CS1                                                                                                                                                        :      2.6795:      5.8630:      6.8088:     -0.9458:      0.0000:    YES   
*:          10107:CCCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                                                             :     11.0452:     13.3070:     16.0574:     -2.7504:      0.0001:    YES   
*:          10111:C[CH]1CC[CH]2CCCC[CH]12                                                                                                                                                      :     -0.9105:      0.4570:      2.8399:     -2.3829:      0.0000:    YES   
*:          10153:C[CH]1CC[CH]([CH](O)C1)C(C)=C                                                                                                                                                :      1.6384:      4.8730:      5.6578:     -0.7848:      0.0000:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                   :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10186:CC1(C)[CH]2CC[C](C)(OO)[CH]1C2                                                                                                                                               :      0.6063:      4.7700:      4.5168:      0.2532:      0.0001:    YES   
*:          10197:CC(C)(C)C(=O)C(=O)C(C)(C)C                                                                                                                                                   :      1.2836:      5.9670:      5.2655:      0.7015:      0.0000:    YES   
*:          10283:CCOC(=O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)OCC                                                                                                                                 :     13.3933:      7.2520:     18.6532:    -11.4012:      0.0001:    YES   
*:          10325:CC(C)C[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                  :      3.8187:      8.3210:      8.0682:      0.2528:      0.0000:    YES   
*:          10341:OC[CH](O)[CH](O)[CH](O)C(=O)CN1CCOCC1                                                                                                                                        :     10.6141:     13.2230:     15.5807:     -2.3577:      0.0001:    YES   
*:          10364:CN(C)C(=O)CCCCC(=O)N(C)C                                                                                                                                                     :      5.7844:      9.8360:     10.2413:     -0.4053:      0.0000:    YES   
*:          10370:CC[CH](CO)NC(=O)C1CCNCC1                                                                                                                                                     :      6.7314:     15.3100:     11.2883:      4.0217:      0.0000:    YES   
*:          10409:C[CH](CCO)CCC=C(C)C                                                                                                                                                          :      0.2340:      4.2460:      4.1052:      0.1408:      0.0000:    YES   
*:          10443:CCCCOC(=O)[CH](C)CCC                                                                                                                                                         :      0.4746:      2.8960:      4.3712:     -1.4752:      0.0000:    YES   
*:          10454:CCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                   :      1.8032:      3.7900:      5.8400:     -2.0500:      0.0000:    YES   
*:          10463:CCCC[C]1(CC)COCCO1                                                                                                                                                           :     -0.2362:      4.4910:      3.5853:      0.9057:      0.0000:    YES   
*:          10467:CCCCCC(=O)O[CH](C)COC                                                                                                                                                        :      2.8422:      4.9510:      6.9887:     -2.0377:      0.0000:    YES   
*:          10474:CCC(CC)C(=O)O[CH](C)COC                                                                                                                                                      :      2.7838:      4.9510:      6.9241:     -1.9731:      0.0000:    YES   
*:          10475:CCCCC(=O)OCC[CH](C)OC                                                                                                                                                        :      2.8422:      4.9510:      6.9887:     -2.0377:      0.0000:    YES   
*:          10488:CCN(CC)C1CCCCC1                                                                                                                                                              :      1.1275:      3.9320:      5.0930:     -1.1610:      0.0000:    YES   
*:          10515:CCCCCC[C](C)(N)C(=O)OC                                                                                                                                                       :      3.4525:      5.5820:      7.6633:     -2.0813:      0.0000:    YES   
*:          10519:CC(C)CN(CC(C)C)CC(O)=O                                                                                                                                                       :      4.0183:      7.5270:      8.2889:     -0.7619:      0.0000:    YES   
*:          10546:CNC(=N)SCCCCCCSC(=N)NC                                                                                                                                                       :      7.9201:     14.7990:     12.6025:      2.1965:      0.0001:    YES   
*:          10554:CCCCCOCCCCC                                                                                                                                                                  :     -0.7652:      2.0800:      3.0006:     -0.9206:      0.0000:    YES   
*:          10576:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](C)O                                                                                                                                       :      9.4180:     12.9630:     14.2584:     -1.2954:      0.0001:    YES   
*:          10580:CCO[CH](SCC)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                   :     11.3664:     14.3600:     16.4124:     -2.0524:      0.0001:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                  :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10625:[O-][N+](=O)C1=C2C(=CC=C1)C=CC=C2[N+]([O-])=O                                                                                                                                :      4.3712:      8.0870:      8.6791:     -0.5921:      0.0001:    YES   
*:          10626:OC(=O)C(=CC1=CC=CC(=C1)[N+]([O-])=O)C#N                                                                                                                                      :      6.2664:     12.9430:     10.7742:      2.1688:      0.0001:    YES   
*:          10646:OC1=CC=CC2=C1C(=O)C=CC2=O                                                                                                                                                    :      3.7577:      9.5880:      8.0008:      1.5872:      0.0000:    YES   
*:          10666:OC1=C2C=CC=CC2=CC=C1N=O                                                                                                                                                      :      3.1064:      9.2420:      7.2807:      1.9613:      0.0000:    YES   
*:          10673:OC(=O)C1=C2C=CC=CC2=NC=C1                                                                                                                                                    :      4.4633:     10.8570:      8.7809:      2.0761:      0.0000:    YES   
*:          10697:OC(=O)CC1=C(SC2=C1C=CC=C2)[N+]([O-])=O                                                                                                                                       :      4.7194:     11.0340:      9.0639:      1.9701:      0.0001:    YES   
*:          10701:OS(=O)(=O)C1=CC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                  :      6.3368:     12.0140:     10.8520:      1.1620:      0.0001:    YES   
*:          10708:O=C1NC2(NC(=O)C1=O)NC3=CC=CC=C3S2                                                                                                                                            :     11.9625:     14.0840:     17.0714:     -2.9874:      0.0001:    YES   
*:          10718:NC1=C(C=NN1C2=CC=C(C=C2)[N+]([O-])=O)C#N                                                                                                                                     :      8.9207:     15.7420:     13.7086:      2.0334:      0.0001:    YES   
*:          10728:O=C(C1=CC=NN1)C2=CC=CC=C2                                                                                                                                                    :      3.5829:      8.8760:      7.8076:      1.0684:      0.0000:    YES   
*:          10753:CC1=CC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                        :      5.5152:     12.5060:      9.9437:      2.5623:      0.0001:    YES   
*:          10755:NC(=O)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                              :      7.7228:     13.1670:     12.3843:      0.7827:      0.0001:    YES   
*:          10768:CC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                   :      6.7972:     10.9550:     11.3610:     -0.4060:      0.0001:    YES   
*:          10773:C(SC1=C2N=CNC2=NC=N1)C3=CC=CO3                                                                                                                                               :      8.4281:     10.7420:     13.1641:     -2.4221:      0.0001:    YES   
*:          10783:C(SC1=C2N=CNC2=NC=N1)C3=CC=CS3                                                                                                                                               :      9.1385:     11.0050:     13.9494:     -2.9444:      0.0001:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                     :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10903:CN1C(=O)C=C(O)C2=C1C=CC=C2                                                                                                                                                   :      6.2971:     11.4060:     10.8082:      0.5978:      0.0000:    YES   
*:          10910:OC(=O)C=CC(=O)NC1=CC=CC=C1                                                                                                                                                   :      5.8590:     13.8180:     10.3238:      3.4942:      0.0000:    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   
*:          10999:CN1C=CC(=S)C2=C1C=CC=C2                                                                                                                                                      :      1.4583:      4.2580:      5.4587:     -1.2007:      0.0001:    YES   
*:          11014:NC1=CC=C(C=C1)N2NC(=O)C=CC2=O                                                                                                                                                :      8.6112:     13.3180:     13.3665:     -0.0485:      0.0001:    YES   
*:          11024:CCOC(=O)C1=C(C(=NC(=C1C#N)O)C)[N+]([O-])=O                                                                                                                                   :      9.2365:     15.5780:     14.0577:      1.5203:      0.0001:    YES   
*:          11036:CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                       :      0.9074:      3.2370:      4.8497:     -1.6127:      0.0000:    YES   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                                                 :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11049:OC1=CC(=NC=N1)SCC2=CC=CC=C2                                                                                                                                                  :      4.0998:     10.5560:      8.3790:      2.1770:      0.0001:    YES   
*:          11070:COC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                               :      8.1021:     11.3390:     12.8037:     -1.4647:      0.0000:    YES   
*:          11082:NC(=S)NC1=C2C=CC=CC2=CC=C1                                                                                                                                                   :      4.4445:      8.0700:      8.7600:     -0.6900:      0.0001:    YES   
*:          11083:NN=C(C1=CC=CS1)C2=CC=CC=C2                                                                                                                                                   :      4.0483:      7.4850:      8.3220:     -0.8370:      0.0001:    YES   
*:          11098:NC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                             :     11.6324:     16.8630:     16.7065:      0.1565:      0.0001:    YES   
*:          11124:CC1=CC=C(C=C1)C(=O)OCC#C                                                                                                                                                     :      3.2887:      5.0780:      7.4822:     -2.4042:      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   
*:          11140:CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)O                                                                                                                                              :      5.9994:      8.9030:     10.4790:     -1.5760:      0.0000:    YES   
*:          11148:C[C]1([CH](OC1=O)C2=CC=CC=C2)C(O)=O                                                                                                                                          :      6.3787:     10.2100:     10.8984:     -0.6884:      0.0001:    YES   
*:          11155:CC(=O)OC[C]12O[CH](C=C1)[CH]3[CH]2C(=O)OC3=O                                                                                                                                 :      8.1192:     10.5330:     12.8226:     -2.2896:      0.0001:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                                                     :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11178:CC[CH]1SC(=S)N(C1=O)C2=CC=CC=C2                                                                                                                                              :      3.4031:      6.6250:      7.6087:     -0.9837:      0.0001:    YES   
*:          11185:C[CH](OC(C)=O)C1=CC(=CC=C1)C#N                                                                                                                                               :      4.6270:      6.7400:      8.9618:     -2.2218:      0.0001:    YES   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                                                    :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11200:COC1=CC=C(C=C1)[CH](OC(C)=O)C#N                                                                                                                                              :      5.3029:      5.6380:      9.7091:     -4.0711:      0.0001:    YES   
*:          11214:CCOC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                         :      3.1698:      7.6640:      7.3508:      0.3132:      0.0000:    YES   
*:          11215:COC1=CC=C2C=C(C=CC2=C1N)S(O)(=O)=O                                                                                                                                           :      8.1060:     14.2890:     12.8079:      1.4811:      0.0001:    YES   
*:          11228:COC1=C(NC(=O)N2C=CN=C2)C=CC=C1                                                                                                                                               :      8.1932:     10.9030:     12.9044:     -2.0014:      0.0001:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                             :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    YES   
*:          11302:COC1=CC(=CC(=C1OC)[N+]([O-])=O)C(=O)C(C)=NO                                                                                                                                  :      6.5214:     12.6660:     11.0561:      1.6099:      0.0001:    YES   
*:          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   
*:          11321:CN1C=NC(=C1S(=O)(=O)NC2=C(C)C=CC=C2)[N+]([O-])=O                                                                                                                             :     10.8215:     10.8210:     15.8100:     -4.9890:      0.0001:    YES   
*:          11368:COC1=CC2=C(C=C1)C(=O)CCC2                                                                                                                                                    :      2.3106:      6.4260:      6.4010:      0.0250:      0.0000:    YES   
*:          11406:COC1=CC=C2C(=O)CCC2=C1OC                                                                                                                                                     :      3.5570:      7.7770:      7.7789:     -0.0019:      0.0000:    YES   
*:          11415:COC1=C(OC)C=C(C=CC(O)=O)C=C1                                                                                                                                                 :      5.7178:     10.3440:     10.1678:      0.1762:      0.0000:    YES   
*:          11422:COC1=C(OC(C)=O)C=CC(=C1)CC(O)=O                                                                                                                                              :      6.4975:     10.5020:     11.0297:     -0.5277:      0.0000:    YES   
*:          11424:CC(=O)OCCOC1=CC2=C(OCO2)C=C1                                                                                                                                                 :      6.1604:      8.9320:     10.6570:     -1.7250:      0.0000:    YES   
*:          11425:COC1=CC=C(C=C1)[CH](CC(O)=O)C(O)=O                                                                                                                                           :      7.4199:     13.5880:     12.0494:      1.5386:      0.0000:    YES   
*:          11443:CCC1=CC(=C(OC)C=C1)CC#N                                                                                                                                                      :      3.5014:      6.6700:      7.7174:     -1.0474:      0.0001:    YES   
*:          11449:O[CH]1CCN(CC2=CC=CC=C2)C1=O                                                                                                                                                  :      4.5155:      9.4010:      8.8386:      0.5624:      0.0000:    YES   
*:          11453:CN(C)C1=CC=C(C=CC(O)=O)C=C1                                                                                                                                                  :      6.1096:      9.6860:     10.6009:     -0.9149:      0.0000:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11461:CC(=C)COC(=O)NC1=CC=CC=C1                                                                                                                                                    :      4.3052:      7.3480:      8.6060:     -1.2580:      0.0000:    YES   
*:          11479:COC1=C(NC(=O)CC(C)=O)C=CC=C1                                                                                                                                                 :      5.2025:     12.6090:      9.5981:      3.0109:      0.0000:    YES   
*:          11497:NCC(=O)C1=CC=C(CCC(O)=O)C=C1                                                                                                                                                 :      6.4858:     12.6600:     11.0167:      1.6433:      0.0000:    YES   
*:          11509:COC1=CC=C(NC(C)=CC(O)=O)C=C1                                                                                                                                                 :      6.7870:     11.4980:     11.3498:      0.1482:      0.0000:    YES   
*:          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   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                  :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11540:CCOC(=O)C1=C(NC=C1CCC(O)=O)C(O)=O                                                                                                                                            :     10.8705:     16.7700:     15.8642:      0.9058:      0.0000:    YES   
*:          11541:OC(=O)C[CH](NS(=O)(=O)CC1=CC=CC=C1)C(O)=O                                                                                                                                    :      7.8330:     15.2600:     12.5062:      2.7538:      0.0001:    YES   
*:          11553:CN(CCC#N)C(=O)NC1=CC=CC=C1                                                                                                                                                   :      8.4225:     12.2720:     13.1578:     -0.8858:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                 :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11590:NNC(=O)C1=C(N(CC2=CC=CC=C2)N=N1)C(=O)NN                                                                                                                                      :     14.0080:     19.9170:     19.3328:      0.5842:      0.0001:    YES   
*:          11593:CN(C)CC1=CNC2=C1C=CC=C2                                                                                                                                                      :      6.0909:      9.3140:     10.5802:     -1.2662:      0.0000:    YES   
*:          11598:CC(C)(C)C1=NC2=CC=CC=C2N1                                                                                                                                                    :      3.1216:      6.0240:      7.2976:     -1.2736:      0.0000:    YES   
*:          11600:CCCCN(C#N)C1=CC=CC=C1                                                                                                                                                        :      4.6113:      3.0560:      8.9444:     -5.8884:      0.0001:    YES   
*:          11607:C[CH]1[CH](OC(=N)N1C)C2=CC=CC=C2                                                                                                                                             :      4.2197:      9.2180:      8.5116:      0.7064:      0.0001:    YES   
*:          11669:OC1=C2N=CN(C3CCCCC3)C2=NC=N1                                                                                                                                                 :      7.0930:     12.0960:     11.6881:      0.4079:      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   
*:          11702:CC1=CC(=C(C)C=C1)OCC=C                                                                                                                                                       :      1.9209:      3.2920:      5.9701:     -2.6781:      0.0000:    YES   
*:          11709:CC(=C)COC1=CC=C(C)C=C1                                                                                                                                                       :      0.4355:      3.1400:      4.3280:     -1.1880:      0.0000:    YES   
*:          11729:COC1=C(OC)C=C(CC=C)C=C1                                                                                                                                                      :      1.9138:      4.5640:      5.9622:     -1.3982:      0.0000:    YES   
*:          11738:C1COC(CCC2=CC=CC=C2)O1                                                                                                                                                       :      2.3956:      5.4990:      6.4949:     -0.9959:      0.0000:    YES   
*:          11822:COC1=C(OC[CH]2CO2)C(=CC=C1)OC                                                                                                                                                :      5.3807:      8.6160:      9.7951:     -1.1791:      0.0000:    YES   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                 :      5.6630:      7.2270:     10.1072:     -2.8802:      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   
*:          11854:CCCC(=O)NC1=CC=C(C)C=C1                                                                                                                                                      :      3.3485:      7.9210:      7.5483:      0.3727:      0.0000:    YES   
*:          11863:CC1=CC=C(C=C1)N2CC[CH](O)C2                                                                                                                                                  :      4.5036:      8.5700:      8.8254:     -0.2554:      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   
*:          11895:CN(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                :      5.6921:     10.5360:     10.1394:      0.3966:      0.0000:    YES   
*:          11896:CCOC(=O)C(C#N)=C1CCCCC1                                                                                                                                                      :      3.1811:      6.1590:      7.3633:     -1.2043:      0.0001:    YES   
*:          11915:CC1=CC(=C(C)C=C1)C[CH](N)C(O)=O                                                                                                                                              :      5.0633:      9.8330:      9.4441:      0.3889:      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   
*:          11978:CC(C)C1=CC=C(C=C1)C=NNC(N)=O                                                                                                                                                 :      5.8319:      9.8150:     10.2938:     -0.4788:      0.0000:    YES   
*:          12012:CCSCC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                                                          :     12.3348:     18.2430:     17.4830:      0.7600:      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   
*:          12045:CC(C)CCON=CC1=NC=CC=C1                                                                                                                                                       :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12049:CC(C)OC(=O)NN(C)C1=CC=CC=C1                                                                                                                                                  :      6.2289:      8.4830:     10.7328:     -2.2498:      0.0000:    YES   
*:          12052:CCCNCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                              :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12058:CN(C)CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                  :      6.0622:     11.0930:     10.5485:      0.5445:      0.0000:    YES   
*:          12067:CN(C)S(=O)(=O)N1CCCC2=C1C=CC=C2                                                                                                                                              :      6.9547:      5.9510:     11.5351:     -5.5841:      0.0001:    YES   
*:          12069:CCCC1(CC(C)=C)C(=O)NC(=S)NC1=O                                                                                                                                               :      5.2160:      8.2530:      9.6129:     -1.3599:      0.0001:    YES   
*:          12085:NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2COCCO2                                                                                                                                         :      8.9519:     13.4570:     13.7431:     -0.2861:      0.0001:    YES   
*:          12089:CCOC(=O)C1=CC(=CC(=C1)NS(C)(=O)=O)NS(C)(=O)=O                                                                                                                                :      7.0052:     11.6660:     11.5910:      0.0750:      0.0001:    YES   
*:          12093:CN(C)CCOCN1N=NC2=C1C=CC=C2                                                                                                                                                   :      6.9156:     10.6180:     11.4919:     -0.8739:      0.0001:    YES   
*:          12102:CCCCN1C(=S)NC2=C1N(C)C(=O)N(C)C2=O                                                                                                                                           :      8.8629:      9.6930:     13.6447:     -3.9517:      0.0001:    YES   
*:          12164:CC1=CC(=C(C)C=C1)OC[CH](O)CO                                                                                                                                                 :      4.7483:      9.0390:      9.0960:     -0.0570:      0.0000:    YES   
*:          12268:CCCCCN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                   :      7.6702:     11.0160:     12.3261:     -1.3101:      0.0001:    YES   
*:          12280:CCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                  :      8.2770:      8.9360:     12.9970:     -4.0610:      0.0001:    YES   
*:          12284:CCCCNCCC1=CC=CN=C1                                                                                                                                                           :      3.6896:      8.2630:      7.9255:      0.3375:      0.0000:    YES   
*:          12298:CN(C)CCOC1=CC=C(CN)C=C1                                                                                                                                                      :      5.1640:     10.6230:      9.5555:      1.0675:      0.0000:    YES   
*:          12357:CC(C)=C[CH]1[CH](COC=O)C1(C)C                                                                                                                                                :      0.8482:      2.8510:      4.7842:     -1.9332:      0.0000:    YES   
*:          12368:CCOC(=O)[CH]1CCCCCCC1=O                                                                                                                                                      :      1.4170:      6.5450:      5.4130:      1.1320:      0.0000:    YES   
*:          12386:COC(=O)CCC(CCC(=O)OC)C(=O)OC                                                                                                                                                 :      5.9522:      8.5100:     10.4269:     -1.9169:      0.0000:    YES   
*:          12387:CC(=O)OCCC[CH](COC(C)=O)OC(C)=O                                                                                                                                              :      5.0117:      8.5100:      9.3872:     -0.8772:      0.0000:    YES   
*:          12398:CCCC1(CCC)CC(=O)NC(=O)C1                                                                                                                                                     :      3.6142:      6.7350:      7.8422:     -1.1072:      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   
*:          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   
*:          12492:CCCCCCCC(=O)CC(C)=O                                                                                                                                                          :      0.2236:      6.7380:      4.0938:      2.6442:      0.0000:    YES   
*:          12509:CCOC(=O)C(C(=O)OCC)C(C)(C)C                                                                                                                                                  :      3.1789:      5.6400:      7.3609:     -1.7209:      0.0000:    YES   
*:          12514:CCOC(=O)CCCCCC(=O)OCC                                                                                                                                                        :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12539:CCCN(CCC)CC#CCC                                                                                                                                                              :      1.3994:      4.6580:      5.3936:     -0.7356:      0.0001:    YES   
*:          12543:CC(C)(C)CC(C)(C)NC(=O)C=C                                                                                                                                                    :      2.7005:      7.0260:      6.8320:      0.1940:      0.0000:    YES   
*:          12555:CN(C)C[CH]1CCCCC12OCCO2                                                                                                                                                      :      3.3624:      7.5730:      7.5637:      0.0093:      0.0001:    YES   
*:          12593:CCN(CC)CCCN(CC(O)=O)CC(O)=O                                                                                                                                                  :     10.2822:     14.9070:     15.2139:     -0.3069:      0.0000:    YES   
*:          12672:CCCCCC[C]1(C)OC[CH](CO)O1                                                                                                                                                    :      2.9364:      8.1040:      7.0928:      1.0112:      0.0000:    YES   
*:          12688:C1CCC[N+]2(CCC1)CCCC2                                                                                                                                                        :      5.8122:     12.4290:     10.2721:      2.1569:      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   
*:          12739:CCCCN(CCC)CCCC                                                                                                                                                               :      0.9874:      3.4530:      4.9381:     -1.4851:      0.0000:    YES   
*:          12741:CCCCN(CCCC)CCCO                                                                                                                                                              :      1.7504:      7.8890:      5.7817:      2.1073:      0.0000:    YES   
*:          12763:N#CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                     :      2.7672:      5.2940:      6.9057:     -1.6117:      0.0001:    YES   
*:          12769:CC1=C(C#N)C(=O)OC2=C1C=CC=C2                                                                                                                                                 :      5.9862:      7.6140:     10.4644:     -2.8504:      0.0001:    YES   
*:          12779:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CO2                                                                                                                                     :      6.4919:      7.2970:     11.0235:     -3.7265:      0.0001:    YES   
*:          12805:N1C=NC2=C(OC3=CC=CC=C3)N=CN=C12                                                                                                                                              :      7.9440:     10.4020:     12.6288:     -2.2268:      0.0001:    YES   
*:          12847:O=C1CC(=CC2=CC=CC=C2)C(=O)O1                                                                                                                                                 :      3.8682:      6.3590:      8.1229:     -1.7639:      0.0000:    YES   
*:          12864:NC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                    :      4.2540:      9.6660:      8.5494:      1.1166:      0.0000:    YES   
*:          12873:O=C1C=CC(=O)N1CC2=CC=CC=C2                                                                                                                                                   :      3.7365:      8.9510:      7.9773:      0.9737:      0.0000:    YES   
*:          12925:CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                             :     10.4623:     16.9390:     15.4129:      1.5261:      0.0001:    YES   
*:          12979:NC(=O)[CH](C#N)[CH]1CC(=O)OC2=C1C=CC=C2                                                                                                                                      :      8.4415:     14.5780:     13.1788:      1.3992:      0.0001:    YES   
*:          13004:S=C(NC1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                 :      2.8939:      9.5480:      7.0458:      2.5022:      0.0001:    YES   
*:          13012:C=CCOC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                               :      7.3747:     12.1070:     11.9995:      0.1075:      0.0001:    YES   
*:          13023:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CN=C2)C=C1                                                                                                                                     :      6.8764:     11.6740:     11.4485:      0.2255:      0.0001:    YES   
*:          13035:OC1=CC(=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O)O                                                                                                                               :      9.2664:     19.6380:     14.0908:      5.5472:      0.0001:    YES   
*:          13046:CSC1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                             :      7.8202:     12.0870:     12.4920:     -0.4050:      0.0001:    YES   
*:          13084:COC1=CC2=C(C=CC=C2)C=CC1=O                                                                                                                                                   :      2.4550:      7.0840:      6.5606:      0.5234:      0.0000:    YES   
*:          13093:OC(=O)[CH](S)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                           :      2.7691:      9.8150:      6.9078:      2.9072:      0.0001:    YES   
*:          13105:OC1=CC=C(C=C1)S(=O)C2=CC=C(O)C=C2                                                                                                                                            :      5.6618:     16.6700:     10.1058:      6.5642:      0.0000:    YES   
*:          13126:N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                    :      2.6634:      5.9790:      6.7910:     -0.8120:      0.0000:    YES   
*:          13169:CC1=C(N2C(=O)C=CC2=O)C(=CC=C1)C                                                                                                                                              :      5.2838:      7.4010:      9.6879:     -2.2869:      0.0000:    YES   
*:          13178:O=C(NC1=CC=CC=C1)OCC2=CC=CO2                                                                                                                                                 :      6.2414:      8.7540:     10.7465:     -1.9925:      0.0000:    YES   
*:          13183:OS(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1                                                                                                                                          :      7.1414:     12.3090:     11.7415:      0.5675:      0.0001:    YES   
*:          13189:COC1=CC=C(C=C1OC)C=C2SC(=S)NC2=O                                                                                                                                             :      4.5479:     11.1420:      8.8744:      2.2676:      0.0001:    YES   
*:          13193:CC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                            :      7.1154:     10.1490:     11.7128:     -1.5638:      0.0000:    YES   
*:          13198:CC(=O)NC1=CC=C(C=C1)C(=O)C=CC(O)=O                                                                                                                                           :      8.2576:     16.5580:     12.9755:      3.5825:      0.0000:    YES   
*:          13222:NC(=O)SCC(=O)NC1=CC2=CC=CN=C2C=C1                                                                                                                                            :      9.6245:     13.8830:     14.4868:     -0.6038:      0.0001:    YES   
*:          13224:NC1=NC(=CC(=N1)SCC2=CC=CC=C2)C(O)=O                                                                                                                                          :      8.5045:     11.1710:     13.2485:     -2.0775:      0.0001:    YES   
*:          13230:CC(=O)OC1=C2C=CC(=CC2=C(OC(C)=O)N=N1)N                                                                                                                                       :      9.6826:     13.8450:     14.5509:     -0.7059:      0.0001:    YES   
*:          13235:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CS2                                                                                                                           :      6.5286:      9.5870:     11.0640:     -1.4770:      0.0002:    YES   
*:          13257:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)O                                                                                                                                          :     10.9338:     13.3510:     15.9341:     -2.5831:      0.0001:    YES   
*:          13305:CCOC(=O)NC1=CC2=C(C=CC=C2)N=C1                                                                                                                                               :      5.9783:     11.4320:     10.4557:      0.9763:      0.0000:    YES   
*:          13317:CCOC1=CC=C(C=C1)C=C2NC(=S)NC2=O                                                                                                                                              :      5.5992:     10.5390:     10.0366:      0.5024:      0.0001:    YES   
*:          13318:CN(C)C(=S)SCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                         :      6.2067:      7.7800:     10.7082:     -2.9282:      0.0001:    YES   
*:          13321:CCOC(=O)C1=C(O)N(N=C1)C2=CC=CC=C2                                                                                                                                            :      8.2023:     13.9240:     12.9144:      1.0096:      0.0000:    YES   
*:          13322:CC=CC=CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                       :      5.2601:     10.5950:      9.6617:      0.9333:      0.0001:    YES   
*:          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   
*:          13387:NC1=NC(=C2N=CN(CC3=CC=CC=C3)C2=N1)N                                                                                                                                          :     10.7108:     12.8180:     15.6877:     -2.8697:      0.0001:    YES   
*:          13428:COC1=CC(=CC=C1O)C=C2CCOC2=O                                                                                                                                                  :      4.4533:     10.7540:      8.7698:      1.9842:      0.0000:    YES   
*:          13430:CCOC(=O)C1=C(C)OC2=C1C=C(O)C=C2                                                                                                                                              :      6.3858:      9.2880:     10.9062:     -1.6182:      0.0000:    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   
*:          13457:OC(=O)CCCC1=CNC2=C1C=CC=C2                                                                                                                                                   :      5.4827:     10.8930:      9.9078:      0.9852:      0.0000:    YES   
*:          13460:CC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                              :      3.9263:      7.2800:      8.1872:     -0.9072:      0.0000:    YES   
*:          13466:CC1=CC2=C(NC(=C2CC(O)=O)C)C=C1                                                                                                                                               :      7.0060:     11.0530:     11.5918:     -0.5388:      0.0000:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                               :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13476:CC1(CC(=O)NC(=O)C1)C2=CC=CC=C2                                                                                                                                               :      5.2253:      8.4440:      9.6232:     -1.1792:      0.0000:    YES   
*:          13492:OC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                       :      9.6473:     19.1190:     14.5119:      4.6071:      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   
*:          13529:NCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                      :      5.7572:     10.2540:     10.2112:      0.0428:      0.0000:    YES   
*:          13533:CC1=CC(=C2N=C(C)C(=NC2=C1)C)C                                                                                                                                                :      2.9073:      6.3740:      7.0606:     -0.6866:      0.0000:    YES   
*:          13540:C1C[CH](OC=C1)C2NC3=CC=CC=C3N2                                                                                                                                               :      6.0160:      7.4910:     10.4974:     -3.0064:      0.0001:    YES   
*:          13544:CC1=CC2=C(C=C1)C(=CN2)C[CH](N)C(O)=O                                                                                                                                         :      7.9938:     13.6600:     12.6839:      0.9761:      0.0001:    YES   
*:          13545:CC1=CC=CC2=C1NC=C2C[CH](N)C(O)=O                                                                                                                                             :      8.0583:     13.6600:     12.7552:      0.9048:      0.0001:    YES   
*:          13548:CCOC1=CC=C(C=C1)C2=NNC(=O)CC2                                                                                                                                                :      5.3639:      9.9550:      9.7765:      0.1785:      0.0000:    YES   
*:          13566:CN(C)CC(=C)C(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                    :      4.9510:     10.7990:      9.3200:      1.4790:      0.0001:    YES   
*:          13569:OC(=O)CCCC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                             :      8.2166:     13.8830:     12.9303:      0.9527:      0.0000:    YES   
*:          13608:CN(C)C1=CC=C(C=C1)N=NC2=C(NC=N2)C(N)=O                                                                                                                                       :     11.4222:     16.1740:     16.4741:     -0.3001:      0.0001:    YES   
*:          13617:CC(C)C1=CC=C(C=CC=O)C=C1                                                                                                                                                     :      0.8471:      5.5060:      4.7830:      0.7230:      0.0000:    YES   
*:          13618:CCC1=CC2=C(CCCC2=O)C=C1                                                                                                                                                      :      1.4984:      5.0320:      5.5030:     -0.4710:      0.0000:    YES   
*:          13672:CC(=O)CCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                 :      3.4841:      7.1940:      7.6983:     -0.5043:      0.0000:    YES   
*:          13676:CCOC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                   :      3.0899:      6.4880:      7.2625:     -0.7745:      0.0000:    YES   
*:          13692:CC1=CC=CC(=C1)C[CH](CC(O)=O)C(O)=O                                                                                                                                           :      6.5979:     12.1940:     11.1407:      1.0533:      0.0000:    YES   
*:          13703:C[CH](CC(O)=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                            :      6.2024:      9.9210:     10.7034:     -0.7824:      0.0000:    YES   
*:          13704:CCCC(=O)OC1=CC=C(C=C1)C(=O)OC                                                                                                                                                :      5.5597:      6.1330:      9.9930:     -3.8600:      0.0000:    YES   
*:          13705:CC1=CC(=C(O)C(=C1)C)C(=O)CCC(O)=O                                                                                                                                            :      6.7648:     10.8100:     11.3252:     -0.5152:      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   
*:          13736:CN1C(=O)CCC2=C1C=C(C)C(=C2)C                                                                                                                                                 :      3.6168:      7.1260:      7.8449:     -0.7189:      0.0000:    YES   
*:          13740:S=C(CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                    :      1.5488:      7.7640:      5.5587:      2.2053:      0.0000:    YES   
*:          13776:CCN(CC)C(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                               :      6.3477:     10.6600:     10.8640:     -0.2040:      0.0000:    YES   
*:          13795:C[CH](CC1=CC=C(C=C1)C(O)=O)NC(C)=O                                                                                                                                           :      6.5179:     13.1530:     11.0523:      2.1007:      0.0000:    YES   
*:          13834:COC1=C(C=CC=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                     :      4.0850:      9.9710:      8.3626:      1.6084:      0.0001:    YES   
*:          13847:C[CH](CC1=CC=CC=C1)NNC(=O)CC#N                                                                                                                                               :      7.1735:     14.2180:     11.7771:      2.4409:      0.0001:    YES   
*:          13849:CCOC1=CC=C(C=CC=NNC(N)=S)C=C1                                                                                                                                                :      4.5489:      8.7100:      8.8755:     -0.1655:      0.0001:    YES   
*:          13856:C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O                                                                                                                                           :      9.0438:     12.6800:     13.8447:     -1.1647:      0.0000:    YES   
*:          13861:CCCC1=NN=C(NS(=O)(=O)C2=CC=C(C)C=C2)O1                                                                                                                                       :      6.5078:      9.5750:     11.0411:     -1.4661:      0.0001:    YES   
*:          13879:CCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                             :      9.4582:     10.8180:     14.3029:     -3.4849:      0.0001:    YES   
*:          13884:C1CCC(CC1)C2=CC=CC=C2                                                                                                                                                        :      0.0451:      1.9670:      3.8963:     -1.9293:      0.0000:    YES   
*:          13888:C1CCC2=NC3=C(CCCC3)N=C2C1                                                                                                                                                    :      3.1580:      5.5830:      7.3378:     -1.7548:      0.0001:    YES   
*:          13891:CNC[CH](O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                               :      8.2886:     12.6400:     13.0098:     -0.3698:      0.0000:    YES   
*:          13893:CC(C)=C(C)C(=O)NNC1=CC=CC=C1                                                                                                                                                 :      5.2495:     10.2810:      9.6500:      0.6310:      0.0000:    YES   
*:          13897:CN[CH](CO)CC1=CNC2=C1C=CC=C2                                                                                                                                                 :      7.3720:     13.8480:     11.9965:      1.8515:      0.0000:    YES   
*:          13902:CC1=CC(=C(C(=C1)C)C(=O)CSC(N)=N)C                                                                                                                                            :      5.5720:     12.3630:     10.0065:      2.3565:      0.0000:    YES   
*:          13905:C[CH]1CN1C2=CC(=C(C=C2O)N3C[CH]3C)O                                                                                                                                          :      8.7632:     14.2970:     13.5345:      0.7625:      0.0001:    YES   
*:          13908:COC(=O)CCC(C)=NNC1=CC=CC=C1                                                                                                                                                  :      4.5318:      7.5470:      8.8566:     -1.3096:      0.0000:    YES   
*:          13929:CC1=CC=C2N=C(NC2=C1)[CH](O)[CH](O)[CH](O)CO                                                                                                                                  :     12.2495:     14.7280:     17.3887:     -2.6607:      0.0001:    YES   
*:          13939:CCOC(=O)C1=C(C)C(=C(N1)C=NO)C(=O)OCC                                                                                                                                         :      8.7369:     13.3130:     13.5054:     -0.1924:      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   
*:          14026:CCC1=CC=C(CCCC(O)=O)C=C1                                                                                                                                                     :      3.1953:      6.9430:      7.3790:     -0.4360:      0.0000:    YES   
*:          14042:CC(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                :      2.9987:      6.8630:      7.1616:     -0.2986:      0.0000:    YES   
*:          14046:C=CCC(=O)OC[CH]1C[CH]2C[CH]1C=C2                                                                                                                                             :      2.2168:      3.5440:      6.2972:     -2.7532:      0.0000:    YES   
*:          14091:COC(=O)C(C)(C)C1=CC=C(OC)C=C1                                                                                                                                                :      2.8665:      5.8300:      7.0155:     -1.1855:      0.0000:    YES   
*:          14097:COC1=C(C=CC=C1)[CH]2OCC[CH](C)O2                                                                                                                                             :      3.1341:      6.7260:      7.3114:     -0.5854:      0.0000:    YES   
*:          14115:CCCCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                               :      8.0414:     16.4650:     12.7365:      3.7285:      0.0000:    YES   
*:          14118:CCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                   :      3.4010:      6.2520:      7.6064:     -1.3544:      0.0000:    YES   
*:          14126:COCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                  :      3.9913:      8.3060:      8.2590:      0.0470:      0.0000:    YES   
*:          14130:CC(=O)O[CH]1[CH]2CO[CH](O2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                         :      9.4749:     13.4080:     14.3213:     -0.9133:      0.0001:    YES   
*:          14133:C1CCC(CC1)NC2=CC=CC=C2                                                                                                                                                       :      2.5925:      5.1190:      6.7126:     -1.5936:      0.0000:    YES   
*:          14186:COC1=CC=C(C=C1)C(=O)CCN(C)C                                                                                                                                                  :      4.2446:      9.4180:      8.5391:      0.8789:      0.0000:    YES   
*:          14192:CCCCN[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                 :      5.6046:      9.3320:     10.0425:     -0.7105:      0.0000:    YES   
*:          14218:O=S(=O)(NC1CCCCC1)C2=CC=CC=C2                                                                                                                                                :      3.0607:      5.7720:      7.2302:     -1.4582:      0.0001:    YES   
*:          14223:OCCN(CCO)C(=O)CC1=CC=CC=C1                                                                                                                                                   :      5.5308:     13.9870:      9.9610:      4.0260:      0.0000:    YES   
*:          14226:C[C](N)(CCOCC1=CC=CC=C1)C(O)=O                                                                                                                                               :      5.5311:     11.6040:      9.9613:      1.6427:      0.0000:    YES   
*:          14259:CCOC1=C(OCC)C=C(C=C1)C=NNC(N)=S                                                                                                                                              :      6.3532:      9.6780:     10.8702:     -1.1922:      0.0001:    YES   
*:          14267:COC1=CC(=CC(=C1OC)OC)C(=O)NCC(=O)NN                                                                                                                                          :     11.1438:     16.6950:     16.1663:      0.5287:      0.0000:    YES   
*:          14282:CN1C(=O)N(C)C2=C(N=C(N2)N3CCCCC3)C1=O                                                                                                                                        :     11.5425:     13.5610:     16.6071:     -3.0461:      0.0001:    YES   
*:          14291:CSC1=CC=C(C=C1)N2C(=N)NC(=N)NC2(C)C                                                                                                                                          :     10.7437:     13.6740:     15.7240:     -2.0500:      0.0001:    YES   
*:          14303:CCN(CC)C1=CC=C(NC(C)=O)C=C1                                                                                                                                                  :      5.6914:      9.7620:     10.1385:     -0.3765:      0.0000:    YES   
*:          14325:O=C1NC2(CCCC2)C(=O)NC13CCCC3                                                                                                                                                 :      5.8845:      8.4920:     10.3520:     -1.8600:      0.0001:    YES   
*:          14345:CCOC(=O)C1=C(C)C(=C(CN)N1)C(=O)OCC                                                                                                                                           :      8.4395:     13.0800:     13.1766:     -0.0966:      0.0000:    YES   
*:          14352:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1                                                                                                                             :     15.6560:     16.6520:     21.1547:     -4.5027:      0.0001:    YES   
*:          14353:CCOC(=O)[CH]1NN=C([CH]1C(=O)OCC)C(=O)OCC                                                                                                                                     :      8.4078:      9.8270:     13.1416:     -3.3146:      0.0001:    YES   
*:          14363:CCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                          :     10.1310:     11.3050:     15.0467:     -3.7417:      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   
*:          14408:CCOC(CC1=CC=CC=C1)OCC                                                                                                                                                        :      2.0572:      5.0200:      6.1209:     -1.1009:      0.0000:    YES   
*:          14481:CCCCNC[CH](O)C1=CC=CC=C1                                                                                                                                                     :      4.7064:      9.8150:      9.0495:      0.7655:      0.0000:    YES   
*:          14493:CC(C)C1=CC(=C(C=C1)C(C)C)S(N)(=O)=O                                                                                                                                          :      3.8980:      5.7960:      8.1558:     -2.3598:      0.0000:    YES   
*:          14500:CNCCC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                  :      7.5679:      9.4330:     12.2130:     -2.7800:      0.0000:    YES   
*:          14545:C1CN(CCO1)CC#CCN2CCOCC2                                                                                                                                                      :      5.5728:     12.9070:     10.0074:      2.8996:      0.0001:    YES   
*:          14548:CN(C)CC1=C(O)C(=CC(=C1)O)CN(C)C                                                                                                                                              :     10.0175:     16.7570:     14.9212:      1.8358:      0.0000:    YES   
*:          14553:CC(=O)CC(C)=NCCN=C(C)CC(C)=O                                                                                                                                                 :      2.9682:      9.2250:      7.1280:      2.0970:      0.0000:    YES   
*:          14612:OC(=O)CCCCCCCCC=CC(O)=O                                                                                                                                                      :      3.6603:     10.6110:      7.8930:      2.7180:      0.0000:    YES   
*:          14613:CCOC(=O)C(=CCC(C)C)C(=O)OCC                                                                                                                                                  :      3.2850:      6.0480:      7.4782:     -1.4302:      0.0000:    YES   
*:          14615:CCOC(=O)C([CH](C)C=CC)C(=O)OCC                                                                                                                                               :      3.2324:      5.5730:      7.4201:     -1.8471:      0.0000:    YES   
*:          14621:CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C                                                                                                                                            :      2.4037:      5.3130:      6.5039:     -1.1909:      0.0001:    YES   
*:          14643:CCCCCCCCC(=O)OCCC#N                                                                                                                                                          :      3.0413:      6.1540:      7.2088:     -1.0548:      0.0001:    YES   
*:          14649:CCCC[CH](CC)CNC(=O)C=CC(O)=O                                                                                                                                                 :      5.6135:     12.3570:     10.0524:      2.3046:      0.0000:    YES   
*:          14650:CCCCN(CCCC)C(=O)C=CC(O)=O                                                                                                                                                    :      5.3862:     12.1380:      9.8011:      2.3369:      0.0000:    YES   
*:          14653:CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O                                                                                                                                               :      6.5763:     11.9390:     11.1168:      0.8222:      0.0000:    YES   
*:          14655:COC(=O)CCN(CCC(=O)OC)CCC(=O)OC                                                                                                                                               :      8.3536:     11.9390:     13.0817:     -1.1427:      0.0000:    YES   
*:          14679:CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(C)(=O)=O                                                                                                                               :     12.8580:     18.7140:     18.0615:      0.6525:      0.0001:    YES   
*:          14682:C1CCC(CC1)CCCCCC2=NN=NN2                                                                                                                                                     :      2.9467:      5.2960:      7.1041:     -1.8081:      0.0000:    YES   
*:          14693:O[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                      :     -0.1131:      4.9280:      3.7215:      1.2065:      0.0000:    YES   
*:          14710:CC1(C)O[CH]2O[CH]([CH](COS(C)(=O)=O)OS(C)(=O)=O)[CH](OS(C)(=O)=O)[CH]2O1                                                                                                     :     15.4460:     20.0090:     20.9225:     -0.9135:      0.0001:    YES   
*:          14757:CCCCCCC(=O)OC[CH]1CCCO1                                                                                                                                                      :      1.7842:      5.9590:      5.8190:      0.1400:      0.0000:    YES   
*:          14758:CCCCCC[C](C)(OC(C)=O)C(C)=O                                                                                                                                                  :      1.4400:      5.2170:      5.4385:     -0.2215:      0.0000:    YES   
*:          14787:CC1(C)OC[CH](O1)[CH](O)[CH](O)[CH]2COC(C)(C)O2                                                                                                                               :      9.6852:     13.8830:     14.5538:     -0.6708:      0.0001:    YES   
*:          14810:CN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                    :      4.2094:      7.8570:      8.5001:     -0.6431:      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   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                       :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14845:C(CN1CCOCC1)OCCN2CCOCC2                                                                                                                                                      :      6.0041:     13.7570:     10.4842:      3.2728:      0.0000:    YES   
*:          14850:CC(C)NC(=O)OCCOCCOC(=O)NC(C)C                                                                                                                                                :      8.6038:     10.9830:     13.3583:     -2.3753:      0.0000:    YES   
*:          14854:CC(C)NC1=NC(=NC(=N1)NC(C)C)NC(C)C                                                                                                                                            :     10.0960:     10.9590:     15.0079:     -4.0489:      0.0001:    YES   
*:          14881:CCCCCC(CCCCC)C(O)=O                                                                                                                                                          :      1.2957:      5.0310:      5.2790:     -0.2480:      0.0000:    YES   
*:          14937:CCCCCCCC(=O)NCCCC                                                                                                                                                            :      2.1636:      6.5020:      6.2384:      0.2636:      0.0000:    YES   
*:          14944:CCCCCCCCC[C](C)(O)C(N)=O                                                                                                                                                     :      3.3331:      7.5270:      7.5314:     -0.0044:      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   
*:          14995:CCCCCCCCCCCCS(O)(=O)=O                                                                                                                                                       :      3.3152:      6.5470:      7.5115:     -0.9645:      0.0000:    YES   
*:          15004:CCCCCCCCN(CC)CC                                                                                                                                                              :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15012:CCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                    :      7.9294:     15.5470:     12.6127:      2.9343:      0.0000:    YES   
*:          15017:C[CH](O)CN(CCO)CCN(CCO)C[CH](C)O                                                                                                                                             :     10.3461:     15.6290:     15.2844:      0.3446:      0.0000:    YES   
*:          15024:CCC[N+](CCC)(CCC)CCC                                                                                                                                                         :      4.9276:     11.5950:      9.2941:      2.3009:      0.0000:    YES   
*:          15094:OC(=O)C1=C(SC2=CC=C(C=N2)[N+]([O-])=O)C=CC=C1                                                                                                                                :      5.5782:     12.8960:     10.0134:      2.8826:      0.0001:    YES   
*:          15104:[O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O                                                                                                                  :      7.1816:     11.4110:     11.7860:     -0.3750:      0.0001:    YES   
*:          15143:O=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                  :      2.7620:      8.5950:      6.9000:      1.6950:      0.0000:    YES   
*:          15157:O=C1OCCC1=CC2=CC=C(C=C2)C#N                                                                                                                                                  :      3.9266:      7.5590:      8.1875:     -0.6285:      0.0001:    YES   
*:          15164:[O-][N+](=O)C(=CC1=CC=CO1)C2=CC=CC=C2                                                                                                                                        :      3.8032:      6.8100:      8.0511:     -1.2411:      0.0001:    YES   
*:          15170:N1C2=CC=CC=C2SC3=C1C=CC=C3                                                                                                                                                   :      3.4348:      7.5560:      7.6438:     -0.0878:      0.0001:    YES   
*:          15178:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                                                :      8.0890:     15.2020:     12.7891:      2.4129:      0.0001:    YES   
*:          15204:N#C[CH](C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                              :      2.9775:      9.5830:      7.1382:      2.4448:      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   
*:          15229:OC1=CC=C(C=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                   :      4.1930:     10.3940:      8.4820:      1.9120:      0.0001:    YES   
*:          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   
*:          15293:O=C(C=CC1=CC=CO1)C=CC2=CC=CO2                                                                                                                                                :      3.0087:      7.5610:      7.1727:      0.3883:      0.0000:    YES   
*:          15321:CC1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                 :      4.2550:      6.5090:      8.5506:     -2.0416:      0.0001:    YES   
*:          15328:OC1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                 :      2.8600:      7.9910:      7.0083:      0.9827:      0.0000:    YES   
*:          15372:OC(=O)C(NC1=CC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                        :      8.6432:     15.3470:     13.4019:      1.9451:      0.0001:    YES   
*:          15381:S=C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                 :      2.4942:      6.6660:      6.6039:      0.0621:      0.0001:    YES   
*:          15382:CC1=CC=C2C=CC=CC2=C1CSC#N                                                                                                                                                    :      4.1265:      6.4190:      8.4085:     -1.9895:      0.0001:    YES   
*:          15421:N#CCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                    :      5.5903:      9.6480:     10.0267:     -0.3787:      0.0001:    YES   
*:          15428:O=C(NC1=CC=CC=C1)NC2=CC=CC=C2                                                                                                                                                :      6.5299:      9.9550:     11.0655:     -1.1105:      0.0000:    YES   
*:          15447:NC(=O)SCC(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                          :      8.0954:     11.0000:     12.7962:     -1.7962:      0.0001:    YES   
*:          15488:CC1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                  :      5.7883:     11.6310:     10.2456:      1.3854:      0.0001:    YES   
*:          15499:NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC(=CC=C2O)[N+]([O-])=O                                                                                                                        :     11.7874:     16.8790:     16.8779:      0.0011:      0.0001:    YES   
*:          15507:CC1=CC=C(CSC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                            :      7.9564:     10.6970:     12.6426:     -1.9456:      0.0001:    YES   
*:          15561:C1=CC=C(C=C1)C=C[N+]2=CC=CC=C2                                                                                                                                               :      7.8009:     11.3990:     12.4706:     -1.0716:      0.0000:    YES   
*:          15590:O[CH](CN1C=CC=CC1=O)C2=CC=CC=C2                                                                                                                                              :      5.4346:     13.0100:      9.8546:      3.1554:      0.0000:    YES   
*:          15594:O=C1CC(CC(=O)N1)C=CC2=CC=CC=C2                                                                                                                                               :      3.4912:      8.7030:      7.7061:      0.9969:      0.0000:    YES   
*:          15610:O=C(COC1=CC=CC=C1)NCC2=CC=CO2                                                                                                                                                :      5.1203:     10.2180:      9.5072:      0.7108:      0.0000:    YES   
*:          15614:COC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC=C1                                                                                                                                         :      4.3799:      7.8600:      8.6887:     -0.8287:      0.0001:    YES   
*:          15621:COC(OC)C1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                           :      6.7054:     13.9790:     11.2595:      2.7195:      0.0001:    YES   
*:          15651:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=CN=C2                                                                                                                                    :     10.4386:     14.7880:     15.3867:     -0.5987:      0.0001:    YES   
*:          15668:CN(C)C1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                          :      9.1190:     13.9390:     13.9279:      0.0111:      0.0001:    YES   
*:          15670:CC1=CC=C(CNC2=C3C=NNC3=NC=N2)C=C1                                                                                                                                            :      9.4902:     13.8700:     14.3383:     -0.4683:      0.0001:    YES   
*:          15679:NC1=NC2=C(N=CN2)C(=N1)SCCC3=CC=CC=C3                                                                                                                                         :      9.1599:     10.5190:     13.9730:     -3.4540:      0.0001:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                  :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15692:NC1=CC=C(CCC2=CC=NC=C2)C=C1                                                                                                                                                  :      3.9562:      9.5300:      8.2202:      1.3098:      0.0000:    YES   
*:          15697:C(CC1=CC=NC=C1)CC2=CC=NC=C2                                                                                                                                                  :      3.3641:      8.8390:      7.5657:      1.2733:      0.0000:    YES   
*:          15711:CN1C(=O)NC(=O)C(=C1C)CC2=CC=CC=C2                                                                                                                                            :      7.2170:     10.4240:     11.8251:     -1.4011:      0.0001:    YES   
*:          15713:CC1=CC=C(NC(=O)NCC2=CC=CO2)C=C1                                                                                                                                              :      7.8007:     10.4060:     12.4704:     -2.0644:      0.0001:    YES   
*:          15760:CC1=CC(=O)CC[CH]1C2=CC=CC=C2                                                                                                                                                 :      1.5225:      5.5190:      5.5296:     -0.0106:      0.0000:    YES   
*:          15764:COC1=CC2=C(C=C1)C=C(CCO)C=C2                                                                                                                                                 :      2.8202:      8.7770:      6.9643:      1.8127:      0.0000:    YES   
*:          15791:COC1=C(OC)C=C(C=C1)C(=O)[CH]2COC(=O)C2                                                                                                                                       :      5.1809:     10.3210:      9.5741:      0.7469:      0.0000:    YES   
*:          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   
*:          15796:CC(=O)OC[CH]1CO[CH](O1)C2=CC3=C(OCO3)C=C2                                                                                                                                    :      8.8358:     11.1800:     13.6148:     -2.4348:      0.0001:    YES   
*:          15825:CC1=C(CC(O)=O)C2=C(N1)C(=C(C)C=C2)C                                                                                                                                          :      6.1786:     11.0100:     10.6771:      0.3329:      0.0000:    YES   
*:          15831:O[CH]1CCC[CH]1OC(=S)NC(=O)C2=CC=CC=C2                                                                                                                                        :      3.9602:     13.4390:      8.2247:      5.2143:      0.0001:    YES   
*:          15876:CN1CC[CH](C1)C2=CNC3=C2C=CC=C3                                                                                                                                               :      6.2914:      9.4240:     10.8018:     -1.3778:      0.0001:    YES   
*:          15881:CC1=CC(C)(C)NC(=S)N1C2=C(O)C=CC=C2                                                                                                                                           :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15882:CC1=CC(C)(C)NC(=S)N1C2=CC=C(O)C=C2                                                                                                                                           :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15884:CCOC(=O)NN=C1CCCC2=C1C=CC=C2                                                                                                                                                 :      4.5401:      8.0120:      8.8657:     -0.8537:      0.0000:    YES   
*:          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   
*:          15930:CCN(CC)CCOC(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                           :      8.4385:     14.6070:     13.1755:      1.4315:      0.0001:    YES   
*:          15944:C[CH]1CCO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                              :      3.1891:      5.6360:      7.3721:     -1.7361:      0.0000:    YES   
*:          15978:CCCCCC(=O)OC1=C(C=CC=C1)C(O)=O                                                                                                                                               :      5.5864:      8.3930:     10.0225:     -1.6295:      0.0000:    YES   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                             :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          15989:CC(=O)OC[CH]1CO[C](C)(O1)C2=CC=CC=C2                                                                                                                                         :      5.7326:      8.1220:     10.1841:     -2.0621:      0.0001:    YES   
*:          16003:CCOC(=O)C(CC#C)(CC#C)C(=O)OCC                                                                                                                                                :      3.7693:      7.2100:      8.0136:     -0.8036:      0.0001:    YES   
*:          16008:COC1=CC2=C(C[CH]([CH](CO)[CH]2O)C(O)=O)C=C1                                                                                                                                  :      7.4596:     14.4000:     12.0933:      2.3067:      0.0001:    YES   
*:          16019:O=C(NC1CCCCC1)C2=CC=CC=C2                                                                                                                                                    :      2.8793:      8.0540:      7.0296:      1.0244:      0.0000:    YES   
*:          16048:CCOC1=CC2=C(C=C1OC)C(=NCC2)C                                                                                                                                                 :      3.2879:      5.9280:      7.4814:     -1.5534:      0.0000:    YES   
*:          16060:C[CH](CN(C)C)C(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                        :      6.3134:     12.7620:     10.8262:      1.9358:      0.0000:    YES   
*:          16079:C[CH]1CCC(=O)[CH](C1)C(=O)C[CH]2CC(=O)NC2=O                                                                                                                                  :      6.1372:     13.6800:     10.6314:      3.0486:      0.0001:    YES   
*:          16081:CCCCCCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                        :      2.5985:      6.2480:      6.7192:     -0.4712:      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   
*:          16112:CCCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                            :      9.3122:     10.6970:     14.1415:     -3.4445:      0.0001:    YES   
*:          16131:COC1=CC2=C(CCC[CH]2CC(=O)NN)C=C1                                                                                                                                             :      5.8374:     12.5950:     10.3000:      2.2950:      0.0000:    YES   
*:          16147:N[CH](CCSCC1=CC=CC=C1)C(=O)NCC(O)=O                                                                                                                                          :      8.9896:     16.9430:     13.7848:      3.1582:      0.0001:    YES   
*:          16175:CN1C(=O)N(C)C2=C(N=C(CCCCCC(O)=O)N2)C1=O                                                                                                                                     :     12.1656:     16.3690:     17.2960:     -0.9270:      0.0001:    YES   
*:          16189:CC(C)C1=CC=C(C=C1)C(C)(C)C=O                                                                                                                                                 :      0.1857:      4.7260:      4.0518:      0.6742:      0.0000:    YES   
*:          16203:CCOC(=O)C1=CC=C(C=C1)C(C)(C)C                                                                                                                                                :      1.6654:      3.9240:      5.6877:     -1.7637:      0.0000:    YES   
*:          16204:CC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                 :      2.2158:      5.2530:      6.2961:     -1.0431:      0.0000:    YES   
*:          16231:CC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                   :      1.9938:      5.2530:      6.0508:     -0.7978:      0.0000:    YES   
*:          16233:C[CH]1C[CH](C)O[CH](CC2=CC=CC=C2)O1                                                                                                                                          :      3.5805:      5.2530:      7.8049:     -2.5519:      0.0000:    YES   
*:          16255:CC[CH](CC1=CC=C(OC)C=C1)C(C)=O                                                                                                                                               :      1.5857:      6.2560:      5.5995:      0.6565:      0.0000:    YES   
*:          16303:CO[CH](C)CCOC(=O)COC1=CC=CC=C1                                                                                                                                               :      3.1168:      6.8330:      7.2922:     -0.4592:      0.0000:    YES   
*:          16331:CCCC[CH](C)NC(=O)C1=CC=CC=C1                                                                                                                                                 :      2.9182:      7.6990:      7.0727:      0.6263:      0.0000:    YES   
*:          16332:CCCCN(C(=O)CC)C1=CC=CC=C1                                                                                                                                                    :      3.0564:      6.4060:      7.2254:     -0.8194:      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   
*:          16404:CCOC(=O)CCC(=O)ON=C(C1CC1)C2CC2                                                                                                                                              :      5.1072:      5.8890:      9.4927:     -3.6037:      0.0001:    YES   
*:          16412:CC(C)C[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                                                                   :      5.3973:      9.3260:      9.8133:     -0.4873:      0.0001:    YES   
*:          16418:CC1=CC(=C(S)C=C1)CN2CCCCC2                                                                                                                                                   :      2.2669:      6.4880:      6.3526:      0.1354:      0.0000:    YES   
*:          16436:CC1=C(N2C(=N)NC(=N)NC2(C)C)C(=CC=C1)C                                                                                                                                        :      9.5822:     12.0520:     14.4399:     -2.3879:      0.0001:    YES   
*:          16456:CN(C)CCCN1CC2=CC=CC=C2C1                                                                                                                                                     :      4.4644:      9.0250:      8.7820:      0.2430:      0.0000:    YES   
*:          16468:CCN(CC)CCOC(=O)NC1=CC=CC=C1                                                                                                                                                  :      6.1941:     10.5970:     10.6943:     -0.0973:      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   
*:          16483:COC1=CC(=CC(=C1OC)OC)C(=O)NNC(C)C                                                                                                                                            :      8.1604:     14.1300:     12.8681:      1.2619:      0.0000:    YES   
*:          16491:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4                                                                                                                                          :     13.9739:     10.0220:     19.2951:     -9.2731:      0.0001:    YES   
*:          16507:CC(=O)C=C[CH]1C(=CCCC1(C)C)C                                                                                                                                                 :      0.3651:      3.7420:      4.2501:     -0.5081:      0.0000:    YES   
*:          16515:CC(C)=C[CH]1[CH](C(=O)OCC=C)C1(C)C                                                                                                                                           :      1.8390:      2.9910:      5.8796:     -2.8886:      0.0000:    YES   
*:          16539:CCCCCCSC1=CC=C(C)C=C1                                                                                                                                                        :      0.2894:      3.1460:      4.1664:     -1.0204:      0.0000:    YES   
*:          16552:CCN(CC)CCOC1=CC=C(C)C=C1                                                                                                                                                     :      2.3245:      6.3890:      6.4163:     -0.0273:      0.0000:    YES   
*:          16561:CN(C)CC1=CC(=CC=C1O)C(C)(C)C                                                                                                                                                 :      4.0040:      9.1010:      8.2731:      0.8279:      0.0000:    YES   
*:          16577:CCOC(=O)CC[CH](NC(=O)OCC=C)C(=O)OCC                                                                                                                                          :      8.3486:     10.3970:     13.0762:     -2.6792:      0.0000:    YES   
*:          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   
*:          16629:O=C(C1CCCCC1)C2CCCCC2                                                                                                                                                        :     -0.4227:      3.7850:      3.3792:      0.4058:      0.0000:    YES   
*:          16656:CC[N+](CC)(CC)CC1=CC=CC=C1                                                                                                                                                   :      5.8788:     13.3040:     10.3457:      2.9583:      0.0000:    YES   
*:          16665:CC1=[N+](CCC2CCCCC2)C(=CS1)C                                                                                                                                                 :      7.8725:      9.4960:     12.5498:     -3.0538:      0.0001:    YES   
*:          16670:O=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                      :      4.6722:      8.2360:      9.0117:     -0.7757:      0.0000:    YES   
*:          16671:CC[CH](C)OC(=N)N(CC(C)=C)CC(C)=C                                                                                                                                             :      3.4376:      6.8960:      7.6469:     -0.7509:      0.0000:    YES   
*:          16676:CCCCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                            :      8.9009:     10.7640:     13.6867:     -2.9227:      0.0000:    YES   
*:          16678:NC(=S)N(C1CCCCC1)C2CCCCC2                                                                                                                                                    :      2.1139:      5.5990:      6.1835:     -0.5845:      0.0001:    YES   
*:          16683:CN1C(=O)N(C)C2=C(N(C)C(=N2)NCC[N+](C)(C)C)C1=O                                                                                                                               :     17.5128:     24.8790:     23.2074:      1.6716:      0.0001:    YES   
*:          16760:CCCCC#CCN(CCC)CCC                                                                                                                                                            :      1.1073:      4.4110:      5.0707:     -0.6597:      0.0001:    YES   
*:          16774:C[CH](CC[CH](NC(C)=O)C(O)=O)CC(C)(C)C                                                                                                                                        :      5.4841:     10.3310:      9.9094:      0.4216:      0.0000:    YES   
*:          16785:N=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                      :      4.6673:      9.4280:      9.0063:      0.4217:      0.0000:    YES   
*:          16812:CCC[CH]1O[C](C)(CCC)OC[CH]1CC                                                                                                                                                :      1.4133:      3.4210:      5.4090:     -1.9880:      0.0000:    YES   
*:          16844:CCCCCC1(C)OCC(C)(CC)CO1                                                                                                                                                      :      0.6152:      3.4210:      4.5267:     -1.1057:      0.0000:    YES   
*:          16845:CCC[CH](OCC)[CH]1CCCO[CH]1OCC                                                                                                                                                :      1.2968:      6.3760:      5.2801:      1.0959:      0.0000:    YES   
*:          16849:CCCCCC[CH]1OC[CH](CCCCO)O1                                                                                                                                                   :      1.8996:      7.8570:      5.9466:      1.9104:      0.0000:    YES   
*:          16876:COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C                                                                                                                                              :      8.4255:     16.1310:     13.1612:      2.9698:      0.0000:    YES   
*:          16893:CCCCC(O)(CCCC)CCCC                                                                                                                                                           :      0.8025:      3.8930:      4.7337:     -0.8407:      0.0000:    YES   
*:          16899:CCCCCC[CH](C[CH](OC)OCC)OC                                                                                                                                                   :      2.5091:      5.1200:      6.6204:     -1.5004:      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   
*:          16951:O=C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                :      1.4357:      6.1690:      5.4337:      0.7353:      0.0001:    YES   
*:          16974:OC1=C2C=C3C=CC=CC3=NC2=CC=C1                                                                                                                                                 :      4.3688:     11.1560:      8.6763:      2.4797:      0.0001:    YES   
*:          16984:OC1=CC(=C2C(=N1)C=CC3=C2C=CC=C3)O                                                                                                                                            :      5.8585:     15.1380:     10.3233:      4.8147:      0.0001:    YES   
*:          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   
*:          17004:O=C=NC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                             :      5.1709:      6.1970:      9.5630:     -3.3660:      0.0001:    YES   
*:          17032:O=C1SSC(=NC2=CC=CC=C2)N1C3=CC=CC=C3                                                                                                                                          :      6.3028:      7.1290:     10.8144:     -3.6854:      0.0001:    YES   
*:          17075:OC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                 :      3.2081:      8.2720:      7.3932:      0.8788:      0.0000:    YES   
*:          17078:CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2                                                                                                                                            :      3.6372:      7.7010:      7.8675:     -0.1665:      0.0001:    YES   
*:          17095:OC(=O)C1=C(C=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                          :      4.1468:     10.4080:      8.4309:      1.9771:      0.0000:    YES   
*:          17097:OC(=O)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                          :      4.1468:     10.4800:      8.4309:      2.0491:      0.0000:    YES   
*:          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   
*:          17167:COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1                                                                                                                                            :      7.0590:      9.7470:     11.6505:     -1.9035:      0.0001:    YES   
*:          17178:OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                         :      6.6942:     13.6090:     11.2471:      2.3619:      0.0000:    YES   
*:          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   
*:          17218:CC1=NC2=C(C=CC=C2)C3=C(N)C=CC=C13                                                                                                                                            :      4.7059:     10.5820:      9.0491:      1.5329:      0.0001:    YES   
*:          17225:O=C(C=NNC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                              :      4.4884:      7.8700:      8.8086:     -0.9386:      0.0000:    YES   
*:          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   
*:          17240:NC1=CC=C(N)C2=C(O)C3=C(C=CC=C3)C(=C12)O                                                                                                                                      :     10.7344:     19.1590:     15.7138:      3.4452:      0.0001:    YES   
*:          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   
*:          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   
*:          17299:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(O)=O)C=NC2=N1)O                                                                                                                               :     16.2131:     22.5950:     21.7706:      0.8244:      0.0001:    YES   
*:          17338:O=S(=O)(C=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                           :      1.6037:      6.8040:      5.6194:      1.1846:      0.0001:    YES   
*:          17339:OC(=O)CC1=CC=C(SC2=CC=CC=C2)C=C1                                                                                                                                             :      3.2998:      9.5880:      7.4946:      2.0934:      0.0000:    YES   
*:          17377:NC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3                                                                                                                                              :      3.8911:      7.1050:      8.1482:     -1.0432:      0.0001:    YES   
*:          17389:CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                              :      4.6674:      9.3240:      9.0064:      0.3176:      0.0000:    YES   
*:          17394:NC(=O)CC1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                             :      4.8428:      7.9960:      9.2003:     -1.2043:      0.0001:    YES   
*:          17396:CC1=CC=C(NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                              :      4.5597:      8.8700:      8.8874:     -0.0174:      0.0000:    YES   
*:          17403:C[CH](O)C1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                          :      6.4527:     10.8210:     10.9802:     -0.1592:      0.0001:    YES   
*:          17426:COC1=CC=C(C=C1)C(=O)CC2=CC=CC=N2                                                                                                                                             :      2.9639:     10.2130:      7.1232:      3.0898:      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   
*:          17445:CCOC1=C(OCC)C(=O)C2=C(C=CC=C2C1=O)[N+]([O-])=O                                                                                                                               :      6.5891:     11.2280:     11.1310:      0.0970:      0.0001:    YES   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                             :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17515:[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                   :      5.0864:      9.5920:      9.4697:      0.1223:      0.0001:    YES   
*:          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   
*:          17530:CC1=CC=C[N+](=C1)CC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                             :     10.0595:     16.0590:     14.9676:      1.0914:      0.0001:    YES   
*:          17554:OCCSC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                          :      8.2912:     13.7260:     13.0127:      0.7133:      0.0001:    YES   
*:          17567:CN1C(=O)N(C)C2=C(N=C(COC3=CC=CC=C3)N2)C1=O                                                                                                                                   :     10.7242:     14.0960:     15.7025:     -1.6065:      0.0001:    YES   
*:          17615:O[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                         :      4.9725:      9.0700:      9.3438:     -0.2738:      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   
*:          17647:C=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C                                                                                                                                            :      4.8512:      6.4130:      9.2097:     -2.7967:      0.0000:    YES   
*:          17653:COC1=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=CC=C1                                                                                                                                      :      5.6360:      7.7120:     10.0773:     -2.3653:      0.0001:    YES   
*:          17670:CC(=C)CCC1=C2C=CC=CC2=CC=N1                                                                                                                                                  :      1.2292:      5.6820:      5.2055:      0.4765:      0.0000:    YES   
*:          17715:OC1=C(CNCC2=C(O)C=CC=C2)C=CC=C1                                                                                                                                              :      6.9064:     14.9320:     11.4818:      3.4502:      0.0000:    YES   
*:          17729:CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                       :      6.0502:      5.2780:     10.5352:     -5.2572:      0.0001:    YES   
*:          17730:CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=CC=C2                                                                                                                                       :      6.0502:      6.5470:     10.5352:     -3.9882:      0.0001:    YES   
*:          17764:C[N+]1=C2C=C(N)C=CC2=CC3=C1C=C(N)C=C3                                                                                                                                        :     13.2113:     18.7470:     18.4520:      0.2950:      0.0001:    YES   
*:          17777:COC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                   :      7.1169:     11.7190:     11.7145:      0.0045:      0.0001:    YES   
*:          17787:S=C(NCCC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                              :      5.1492:     10.5720:      9.5392:      1.0328:      0.0001:    YES   
*:          17816:NC1=NC2=C(N=CN2)C(=N1)SCCCC3=CC=CC=C3                                                                                                                                        :      9.0138:     10.3960:     13.8116:     -3.4156:      0.0001:    YES   
*:          17827:C(CC1=CC=CC=N1)NCC2=CC=CC=C2                                                                                                                                                 :      3.6535:      9.7260:      7.8856:      1.8404:      0.0000:    YES   
*:          17832:CC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                              :      4.0143:     13.1530:      8.2845:      4.8685:      0.0001:    YES   
*:          17881:O=C1C(=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4)N5CC5                                                                                                                                   :     11.9258:     17.0740:     17.0309:      0.0431:      0.0003:    YES   
*:          17890:CN1C=NC(=C1S(=O)(=O)NC2=CC=CC=C2)N(C(C)=O)C(C)=O                                                                                                                             :     13.3017:     12.7210:     18.5519:     -5.8309:      0.0001:    YES   
*:          17893:NC(=N)NN=C(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                         :     14.5464:     22.2680:     19.9280:      2.3400:      0.0001:    YES   
*:          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   
*:          17932:CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3S[CH]13)C4=CC=CC=C4                                                                                                                           :      6.2846:     12.9430:     10.7943:      2.1487:      0.0002:    YES   
*:          17935:CCOC(=O)[CH](C(=O)C(=O)OCC)C1=CC=CC=C1                                                                                                                                       :      5.0806:      9.6270:      9.4633:      0.1637:      0.0000:    YES   
*:          17940:CCC(=O)OC1=CC=C(C=C1)C(OC(C)=O)OC(C)=O                                                                                                                                       :      7.2360:      9.2690:     11.8461:     -2.5771:      0.0000:    YES   
*:          17943:COC1=CC(=CC=C1OC(C)=O)C(OC(C)=O)OC(C)=O                                                                                                                                      :      6.9897:     10.6200:     11.5738:     -0.9538:      0.0000:    YES   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                               :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                         :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    YES   
*:          17975:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C(O)=O                                                                                                                                  :     12.3151:     16.4550:     17.4612:     -1.0062:      0.0000:    YES   
*:          17978:NNC(=O)C1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                         :     12.3463:     19.5580:     17.4957:      2.0623:      0.0001:    YES   
*:          17992:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)[CH]2CCOC2=O                                                                                                                             :     10.5976:     14.4980:     15.5625:     -1.0645:      0.0001:    YES   
*:          17994:CCOC(=O)C[CH](C(=O)OCC)C1=C(O)N=C2N=C(N)N=C(O)C2=N1                                                                                                                          :     14.3794:     22.5130:     19.7435:      2.7695:      0.0001:    YES   
*:          17995:CCOC(=O)[CH](NC(C)=O)C(C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                          :     11.2003:     16.1920:     16.2288:     -0.0368:      0.0001:    YES   
*:          18010:CCOC(=O)C1=C(CN(C)C)C2=C(N1)C=CC=C2                                                                                                                                          :      6.1986:     11.3820:     10.6993:      0.6827:      0.0001:    YES   
*:          18014:CC1(OCCO1)[CH](N)CC2=CNC3=C2C=CC=C3                                                                                                                                          :      8.8770:     13.1480:     13.6603:     -0.5123:      0.0001:    YES   
*:          18028:O=C1C=C(N2CCOCC2)C(=O)C=C1N3CCOCC3                                                                                                                                           :      6.5505:     16.6110:     11.0883:      5.5227:      0.0001:    YES   
*:          18048:CC(C)C1=CC=C(C=C1)C=C(C)C(C)=O                                                                                                                                               :      0.2333:      5.4470:      4.1044:      1.3426:      0.0000:    YES   
*:          18069:OC(=O)CCC[CH]1CCCC2=C1C=CC=C2                                                                                                                                                :      1.5948:      7.0520:      5.6096:      1.4424:      0.0000:    YES   
*:          18072:CCOC1=C(C=CC=C1)C(=O)OC2CCCC2                                                                                                                                                :      3.5211:      5.4280:      7.7392:     -2.3112:      0.0000:    YES   
*:          18097:CC(=O)OC[CH]1CO[C](C)(CC2=CC=CC=C2)O1                                                                                                                                        :      5.4789:      8.0000:      9.9036:     -1.9036:      0.0001:    YES   
*:          18111:C=CCOC(=O)[CH]1C[CH]2O[CH]2C[CH]1C(=O)OCC=C                                                                                                                                  :      5.3554:      8.7930:      9.7671:     -0.9741:      0.0001:    YES   
*:          18114:COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1                                                                                                                                  :      6.9092:     15.3130:     11.4849:      3.8281:      0.0000:    YES   
*:          18123:C[CH]1C[CH](C)[CH]2[CH](C1)NC3=C2C=CC=C3                                                                                                                                     :      2.8414:      5.3090:      6.9878:     -1.6788:      0.0001:    YES   
*:          18185:COC(=O)C1=CC(=CC(=C1)C(=O)OC)N(CCO)CCO                                                                                                                                       :      8.8602:     14.0770:     13.6418:      0.4352:      0.0000:    YES   
*:          18199:CCCCCC[C]1(NC(=O)NC1=O)C2=CC=CN=C2                                                                                                                                           :      8.5343:     12.0420:     13.2814:     -1.2394:      0.0001:    YES   
*:          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   
*:          18208:CCC1=C(NC2=CC=C(C)C(=C2)C)N=C(N)N=C1N                                                                                                                                        :      8.3750:     12.3470:     13.1054:     -0.7584:      0.0001:    YES   
*:          18217:CC(C)C1=C2[CH](C)CCC2=C(C)C=C1                                                                                                                                               :     -0.3443:      1.9630:      3.4658:     -1.5028:      0.0000:    YES   
*:          18222:CC1=CC=CC=[N+]1CC[N+]2=C(C)C=CC=C2                                                                                                                                           :     14.0551:     12.3040:     19.3849:     -7.0809:      0.0000:    YES   
*:          18234:CC(C)C1=CC(=C(C)C=C1O)NC(=S)NCC=C                                                                                                                                            :      5.4772:     10.2510:      9.9017:      0.3493:      0.0001:    YES   
*:          18246:CCOC(=O)C1=C(NC(=O)CNC(C)C)C=CC=C1                                                                                                                                           :      7.6189:     12.3780:     12.2695:      0.1085:      0.0000:    YES   
*:          18266:CN1C(=O)N(C)C2=C(N=C(CCCCCCC(O)=O)N2)C1=O                                                                                                                                    :     12.0196:     16.2460:     17.1345:     -0.8885:      0.0001:    YES   
*:          18292:CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C                                                                                                                                           :      2.1009:      7.7850:      6.1691:      1.6159:      0.0000:    YES   
*:          18293:CCC(CC)COC(=O)C1=C(C)C=CC=C1                                                                                                                                                 :      0.8948:      3.8010:      4.8357:     -1.0347:      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   
*:          18320:CCC1(OCC(C)(C)CO1)C2=CC=CC=C2                                                                                                                                                :      2.2262:      5.1300:      6.3077:     -1.1777:      0.0000:    YES   
*:          18329:CCC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                  :      1.8478:      5.1300:      5.8893:     -0.7593:      0.0000:    YES   
*:          18334:O=C(OC[CH]1CCC=CC1)[CH]2CCC=CC2                                                                                                                                              :      1.1350:      3.2250:      5.1013:     -1.8763:      0.0000:    YES   
*:          18355:COC1=CC=C(C=C1)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                       :      3.0706:      6.4800:      7.2411:     -0.7611:      0.0001:    YES   
*:          18371:CCOC(=O)[CH]1[CH](C)[CH](C(=O)OCC)C(=O)C=C1C                                                                                                                                 :      4.5374:      9.3030:      8.8628:      0.4402:      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   
*:          18403:C1CCN(CC1)CCOCC2=CC=CC=C2                                                                                                                                                    :      2.8907:      7.3250:      7.0423:      0.2827:      0.0000:    YES   
*:          18413:COC1=CC=C(C=C1)[CH](O)[CH](C)N2CCCC2                                                                                                                                         :      4.8046:     11.0590:      9.1582:      1.9008:      0.0001:    YES   
*:          18422:CCC[C]1(C)NCCO[C]1(O)C2=CC=CC=C2                                                                                                                                             :      5.1169:     11.9830:      9.5034:      2.4796:      0.0001:    YES   
*:          18429:CCCC(C)(C)COC(=O)C1=CC(=CC=C1)N                                                                                                                                              :      3.1216:      7.1730:      7.2976:     -0.1246:      0.0000:    YES   
*:          18433:COC1=CC=C(C=C1)[CH]2C[C](C)(O)[CH](O)C[CH]2N                                                                                                                                 :      6.6255:     12.9320:     11.1712:      1.7608:      0.0001:    YES   
*:          18438:COC1=CC=C(C[CH](O)CN2CCOCC2)C=C1                                                                                                                                             :      5.5040:     13.1140:      9.9314:      3.1826:      0.0000:    YES   
*:          18450:CCOC(=O)COC1=CC(=CC=C1)N(CCO)CCO                                                                                                                                             :      6.5928:     12.5730:     11.1351:      1.4379:      0.0000:    YES   
*:          18459:CC(C)C[CH](NC(=O)OCC1=CC=CC=C1)C(=O)NN                                                                                                                                       :      9.3074:     12.3600:     14.1361:     -1.7761:      0.0000:    YES   
*:          18485:CC1=CC=C(C=C1)N2CCN(CCCO)CC2                                                                                                                                                 :      5.7761:     11.7520:     10.2322:      1.5198:      0.0000:    YES   
*:          18494:CCN(CC)CCOC1=CC=C(NC(C)=O)C=C1                                                                                                                                               :      5.9896:     12.3730:     10.4682:      1.9048:      0.0000:    YES   
*:          18511:CC[N+](C)(CC)CCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                  :     12.1067:     19.6460:     17.2308:      2.4152:      0.0001:    YES   
*:          18516:C1CCN(CC1)C2=CC=NC(=N2)N3CCCCC3                                                                                                                                              :      6.9306:      5.5540:     11.5085:     -5.9545:      0.0001:    YES   
*:          18519:CCCCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                        :      9.8389:     11.0590:     14.7238:     -3.6648:      0.0001:    YES   
*:          18523:CCCCCCN(N=O)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                   :     13.7880:     12.8790:     19.0896:     -6.2106:      0.0001:    YES   
*:          18528:CC(C)=CCCC1=CC[C](C)(CC1)C=O                                                                                                                                                 :     -0.3528:      3.0150:      3.4565:     -0.4415:      0.0000:    YES   
*:          18551:CCOC(=O)[CH]1C2CCC(CC2)[CH]1C(=O)OCC                                                                                                                                         :      3.9132:      5.9830:      8.1727:     -2.1897:      0.0000:    YES   
*:          18588:CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1                                                                                                                                              :      4.3517:      4.9550:      8.6574:     -3.7024:      0.0000:    YES   
*:          18613:CCC[CH](O)CNCC1=CC=C(C=C1)N(C)C                                                                                                                                              :      6.9896:     11.6160:     11.5737:      0.0423:      0.0000:    YES   
*:          18642:CCC(C)(C)C1CCC(CC1)OC(=O)C=C                                                                                                                                                 :      1.6704:      3.1590:      5.6932:     -2.5342:      0.0000:    YES   
*:          18647:C[CH]1CC(C)(C)O[CH](O1)[CH]2CC=CC[CH]2C                                                                                                                                      :      3.4456:      3.7100:      7.6557:     -3.9457:      0.0001:    YES   
*:          18650:CCC1(C)COC(OC1)[CH]2CC=CC[CH]2C                                                                                                                                              :      1.6065:      3.7100:      5.6225:     -1.9125:      0.0000:    YES   
*:          18674:CC(=O)N(C1CCCCC1)C2CCCCC2                                                                                                                                                    :      2.4441:      6.7500:      6.5485:      0.2015:      0.0000:    YES   
*:          18697:CCCC[CH]1CC[CH]2CCCC[CH]2C1                                                                                                                                                  :     -1.3216:     -0.0370:      2.3854:     -2.4224:      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   
*:          18721:CC(C)[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                :      1.4198:      3.6540:      5.4161:     -1.7621:      0.0000:    YES   
*:          18735:CCCCCCCCCCC=CCC(O)=O                                                                                                                                                         :      1.3414:      4.8420:      5.3294:     -0.4874:      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   
*:          18752:CCC[CH]1O[C](C)(CC(=O)OCC)OC[CH]1CC                                                                                                                                          :      4.0964:      6.1670:      8.3752:     -2.2082:      0.0000:    YES   
*:          18759:CCCCCCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                   :      4.8077:     10.0370:      9.1616:      0.8754:      0.0000:    YES   
*:          18774:CCCCN(CCCC)CC#CCCC                                                                                                                                                           :      0.9613:      4.2890:      4.9092:     -0.6202:      0.0001:    YES   
*:          18782:CCN(CC)CCOC(=O)CC1CCCCC1                                                                                                                                                     :      2.3974:      6.3090:      6.4970:     -0.1880:      0.0000:    YES   
*:          18802:CCC(CC)C(=O)NCCNC(=O)C(CC)CC                                                                                                                                                 :      5.9313:      9.7800:     10.4037:     -0.6237:      0.0000:    YES   
*:          18807:OCCN(CCO)C(=O)CCCCC(=O)N(CCO)CCO                                                                                                                                             :      9.8570:     18.0900:     14.7437:      3.3463:      0.0000:    YES   
*:          18848:CCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                                                    :      3.4058:      5.5920:      7.6117:     -2.0197:      0.0000:    YES   
*:          18869:CCCCCCCCCCN1CCNCC1                                                                                                                                                           :      2.9493:      7.2090:      7.1070:      0.1020:      0.0000:    YES   
*:          18871:C1CC[N+]2(C1)CCCC[N+]3(CCCC3)CC2                                                                                                                                             :     13.1931:     18.2310:     18.4320:     -0.2010:      0.0001:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                                                              :     -1.1766:      3.7700:      2.5457:      1.2243:      0.0000:    YES   
*:          18907:CCCCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                  :      7.6373:     15.3000:     12.2898:      3.0102:      0.0000:    YES   
*:          18919:OC1=C2C(=O)C3=C(C=C(C(=C3C(=O)C2=C(C=C1S(O)(=O)=O)[N+]([O-])=O)O)S(O)(=O)=O)[N+]([O-])=O                                                                                     :     21.7011:     27.7330:     27.8378:     -0.1048:      0.0002:    YES   
*:          18996:OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3)S(O)(=O)=O)C2=O                                                                                                                   :     12.8654:     21.1590:     18.0696:      3.0894:      0.0001:    YES   
*:          19013:NC1=CC2=C(C=C1S)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                       :      6.1600:     12.9630:     10.6565:      2.3065:      0.0001:    YES   
*:          19023:NC1=CC2=C(C=C1S(O)(=O)=O)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                              :     11.4005:     18.2800:     16.4501:      1.8299:      0.0001:    YES   
*:          19045:N1C=NC2=C(SC3=CC4=CC=CC=C4C=C3)N=CN=C12                                                                                                                                      :      7.5964:     11.3580:     12.2446:     -0.8866:      0.0002:    YES   
*:          19089:O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                         :      4.8651:      8.7420:      9.2250:     -0.4830:      0.0001:    YES   
*:          19096:CC(=O)NC1=CC2=C(C=C1)C(=O)C3=CC=CC=C23                                                                                                                                       :      6.7302:     12.1100:     11.2869:      0.8231:      0.0001:    YES   
*:          19136:COC1=CC=C(C=C1)C(=CC2=CC=NC=C2)C#N                                                                                                                                           :      5.0518:     10.6700:      9.4315:      1.2385:      0.0001:    YES   
*:          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   
*:          19265:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CS3                                                                                                                                        :     10.5178:     14.9750:     15.4743:     -0.4993:      0.0001:    YES   
*:          19266:OC(=O)CCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                          :      4.7195:     10.1300:      9.0641:      1.0659:      0.0001:    YES   
*:          19274:CC(=O)OC1=CC=C(C=C1)C=CC2=CC=CC=N2                                                                                                                                           :      4.0722:      8.7100:      8.3484:      0.3616:      0.0000:    YES   
*:          19283:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(O)C=C3C2                                                                                                                                        :      8.0520:     13.7010:     12.7482:      0.9528:      0.0001:    YES   
*:          19292:OC(=O)C(=NOCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                          :      4.6939:      8.8630:      9.0358:     -0.1728:      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   
*:          19320:C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC=CC=C3                                                                                                                                         :     10.3573:     14.8100:     15.2968:     -0.4868:      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   
*:          19413:OCCOC1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                              :      2.0642:     10.0220:      6.1286:      3.8934:      0.0001:    YES   
*:          19423:COC(=O)C1=C(CC2=CC=CC=C2)C=CC=C1                                                                                                                                             :      2.4566:      5.5100:      6.5623:     -1.0523:      0.0000:    YES   
*:          19431:CC1=CC(=C(C=C1)C(=O)CC2=CC=CC=C2)O                                                                                                                                           :      4.1433:      6.9430:      8.4271:     -1.4841:      0.0000:    YES   
*:          19439:COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                          :      5.2189:      6.7500:      9.6161:     -2.8661:      0.0000:    YES   
*:          19450:COC1=CC=C(C=C1)C(=O)C2=C(OC)C=CC=C2                                                                                                                                          :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    YES   
*:          19452:CC1(C)CC(=O)C2=C(C1)OC(=O)C3=C2C=CC=C3                                                                                                                                       :      5.3822:      7.4930:      9.7968:     -2.3038:      0.0001:    YES   
*:          19474:COC1=C2C=CC(C)(C)OC2=CC3=C1C=CC(=O)O3                                                                                                                                        :      6.7002:      7.9430:     11.2538:     -3.3108:      0.0001:    YES   
*:          19477:CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C)C=C2)C(O)=O                                                                                                                                :      6.7028:     11.2140:     11.2567:     -0.0427:      0.0001:    YES   
*:          19503:CCC(=CC1=C(O)C=CC=C1)C2=CC=NC=C2                                                                                                                                             :      4.7394:     10.4550:      9.0860:      1.3690:      0.0000:    YES   
*:          19514:NCCCC1=CC2=C(C=C1)C3=CC=CC=C3O2                                                                                                                                              :      4.3855:      8.0850:      8.6948:     -0.6098:      0.0001:    YES   
*:          19560:CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC                                                                                                                                    :      9.1119:     11.3500:     13.9200:     -2.5700:      0.0001:    YES   
*:          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   
*:          19602:CC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                          :      6.9026:      9.8700:     11.4776:     -1.6076:      0.0001:    YES   
*:          19627:CCOC(=O)[CH](C)NC(=O)C1=CC2=C(C=CC=C2)N=C1                                                                                                                                   :      6.7800:     13.2840:     11.3420:      1.9420:      0.0001:    YES   
*:          19632:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3CCCC3=N2)N                                                                                                                                  :      8.2294:     12.9670:     12.9444:      0.0226:      0.0001:    YES   
*:          19653:CC(C)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                              :      5.4378:     11.3840:      9.8581:      1.5259:      0.0001:    YES   
*:          19662:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CS4)N=CN=C23                                                                                                                    :     15.0187:     19.8040:     20.4502:     -0.6462:      0.0002:    YES   
*:          19670:C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C                                                                                                                                          :      3.4852:      7.1350:      7.6995:     -0.5645:      0.0000:    YES   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                              :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19689:CCCCC(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                :      3.1138:      6.5320:      7.2889:     -0.7569:      0.0000:    YES   
*:          19692:CC(C)OC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                              :      3.2960:      5.6130:      7.4904:     -1.8774:      0.0000:    YES   
*:          19693:COC(=O)C=CC=C1CCCC2=C1C=CC=C2                                                                                                                                                :      1.9727:      5.2770:      6.0274:     -0.7504:      0.0000:    YES   
*:          19703:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=CC=CC=C2)C                                                                                                                                    :      5.4405:      6.3980:      9.8612:     -3.4632:      0.0001:    YES   
*:          19709:O=S(=O)(CC1=CC=CC=C1)CS(=O)(=O)CC2=CC=CC=C2                                                                                                                                  :      4.4031:     11.4620:      8.7143:      2.7477:      0.0001:    YES   
*:          19718:CCN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                 :      3.2576:      5.0370:      7.4479:     -2.4109:      0.0000:    YES   
*:          19729:C1CCN(CC1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                :      3.7616:      5.0640:      8.0051:     -2.9411:      0.0001:    YES   
*:          19760:CC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O                                                                                                                                          :      3.0718:      8.6880:      7.2425:      1.4455:      0.0000:    YES   
*:          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   
*:          19792:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](SC#N)[CH]1O)C3=CC=CC=C3                                                                                                                       :      9.8855:     18.1570:     14.7752:      3.3818:      0.0001:    YES   
*:          19833:CCC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                             :      3.8683:     13.0300:      8.1230:      4.9070:      0.0001:    YES   
*:          19854:NS(=O)(=O)C1=CC=C(N[CH](C[CH](C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1                                                                                                         :     15.1102:     21.1960:     20.5513:      0.6447:      0.0002:    YES   
*:          19872:CCC(=O)C1=CC(=CC(=C1)C(=O)CC)C(=O)CC                                                                                                                                         :      3.3705:     10.1190:      7.5727:      2.5463:      0.0000:    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   
*:          19886:CCOC(=O)CC1=CCC2=C(OC)C(=CC=C12)OC                                                                                                                                           :      5.4307:      7.5610:      9.8503:     -2.2893:      0.0001:    YES   
*:          19895:CCOC(=O)C1=CC(=CC(=C1)C(=O)OCC)C(=O)OCC                                                                                                                                      :      7.0915:      8.4720:     11.6864:     -3.2144:      0.0000:    YES   
*:          19896:C=CCOC(=O)CC(=CC(=O)OCC=C)C(=O)OCC=C                                                                                                                                         :      6.5722:      8.9320:     11.1123:     -2.1803:      0.0000:    YES   
*:          19903:O=C1[CH](CN2CCCCC2)CC3=C1C=CC=C3                                                                                                                                             :      3.1832:      8.4890:      7.3656:      1.1234:      0.0001:    YES   
*:          19940:CN1CCN(CC1)CCN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                        :      9.3870:     14.3680:     14.2242:      0.1438:      0.0001:    YES   
*:          19941:CCC1(CC)C(=O)NC(=O)N(CCC2=NC=CC=C2)C1=O                                                                                                                                      :      9.0871:     15.9550:     13.8926:      2.0624:      0.0001:    YES   
*:          19950:CCN(CC)C1=CC=NC(=N1)SCC2=CC=CC=C2                                                                                                                                            :      5.2416:      8.1260:      9.6412:     -1.5152:      0.0001:    YES   
*:          19969:CCN1C[CH](CC2=C1C=CC=C2)C(=O)N[CH](C)C(O)=O                                                                                                                                  :      7.9988:     14.3170:     12.6895:      1.6275:      0.0001:    YES   
*:          19977:CCOC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                                                         :      8.2840:     14.4460:     13.0048:      1.4412:      0.0001:    YES   
*:          20010:OC(=O)[CH](CC1=CC=CC=C1)C2CCCCC2                                                                                                                                             :      2.0170:      6.8480:      6.0764:      0.7716:      0.0000:    YES   
*:          20061:CCCCOC1=CC2=C(C=C1OC)C(=NCC2)C                                                                                                                                               :      2.9958:      5.6840:      7.1585:     -1.4745:      0.0000:    YES   
*:          20062:O=C(OCCCN1CCCCC1)C2=CC=CC=C2                                                                                                                                                 :      3.5870:      7.5040:      7.8120:     -0.3080:      0.0000:    YES   
*:          20072:CCCCCCC(=NOCC1=CC=CC=C1)C(O)=O                                                                                                                                               :      4.4222:      7.0320:      8.7354:     -1.7034:      0.0001:    YES   
*:          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   
*:          20112:CCN(CC)CCC[CH](C#N)C1=CC=CC=C1                                                                                                                                               :      3.8305:      8.2980:      8.0812:      0.2168:      0.0001:    YES   
*:          20129:COC(=O)CCN1CCN(CC1)C2=CC(=CC=C2)C                                                                                                                                            :      6.4217:     10.0620:     10.9459:     -0.8839:      0.0001:    YES   
*:          20134:COC1=CC=C(C=C1)C(=O)NCCCN2CCOCC2                                                                                                                                             :      6.9332:     14.7640:     11.5113:      3.2527:      0.0000:    YES   
*:          20155:CCN(CC)S(=O)(=O)NC1=C(C)N(C)N(C1=O)C2=CC=CC=C2                                                                                                                               :     13.5352:     12.6500:     18.8101:     -6.1601:      0.0001:    YES   
*:          20172:CCCC[C](CC)(CC1=CC=CC=C1)C(O)=O                                                                                                                                              :      2.3208:      6.4930:      6.4122:      0.0808:      0.0000:    YES   
*:          20212:CCC1(C)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                               :      1.9237:      5.0070:      5.9732:     -0.9662:      0.0000:    YES   
*:          20241:CCCCC[C](C)(O)[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                        :      5.1291:     10.9320:      9.5169:      1.4151:      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   
*:          20276:C=CC[N+]1(CCOCC1)CCC2=CC=CC=C2                                                                                                                                               :      7.1012:     15.5950:     11.6971:      3.8979:      0.0000:    YES   
*:          20288:CCCCCC[CH](C)OC(=O)C1=CC=C(N)C=C1                                                                                                                                            :      3.7675:      7.0500:      8.0115:     -0.9615:      0.0000:    YES   
*:          20294:CCOC(=O)C1=C(OCCN(CC)CC)C=CC=C1                                                                                                                                              :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20296:CCN(CCO)CC1=CC=C(CCC(=O)OC)C=C1                                                                                                                                              :      5.8365:     12.1780:     10.2990:      1.8790:      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   
*:          20302:CCCCCCCCS(=O)(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                        :      8.2374:      9.7700:     12.9532:     -3.1832:      0.0001:    YES   
*:          20309:C1CCN(CC1)C2(CCCCC2)C3=CC=CS3                                                                                                                                                :      4.1887:      5.5230:      8.4772:     -2.9542:      0.0001:    YES   
*:          20351:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNCC                                                                                                                                             :      7.9193:     12.1700:     12.6015:     -0.4315:      0.0000:    YES   
*:          20398:CCCCN(CCCC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                           :      4.1472:      4.9100:      8.4313:     -3.5213:      0.0000:    YES   
*:          20427:CC[N+](C)(CC)C1=CC(=C(C)C=C1)OC(=O)N(C)C                                                                                                                                     :     11.0198:     17.7720:     16.0292:      1.7428:      0.0000:    YES   
*:          20428:CC[N+](C)(CC)CCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                    :      9.7302:     18.2510:     14.6036:      3.6474:      0.0001:    YES   
*:          20435:CC(=O)[C]1(C)CC[CH]2CCCC(C)(C)[CH]2C1                                                                                                                                        :     -0.2603:      3.5390:      3.5587:     -0.0197:      0.0001:    YES   
*:          20448:OC(=O)[CH](C1CCCCC1)C2(O)CCCCCC2                                                                                                                                             :      3.2519:      9.8100:      7.4416:      2.3684:      0.0000:    YES   
*:          20454:CCCCC([CH](C)C=C)(C(=O)OCC)C(=O)OCC                                                                                                                                          :      3.8836:      5.2770:      8.1399:     -2.8629:      0.0000:    YES   
*:          20457:CC(C)C[CH](C)N=C1C=CCC[CH]1C(C)C                                                                                                                                             :     -0.7644:      1.1260:      3.0014:     -1.8754:      0.0000:    YES   
*:          20462:CC1(COC(CCCCCCCCC=C)OC1)[N+]([O-])=O                                                                                                                                         :      1.8308:      6.5450:      5.8705:      0.6745:      0.0000:    YES   
*:          20472:O=C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                    :      3.2528:     10.6400:      7.4426:      3.1974:      0.0000:    YES   
*:          20558:CCCOCCCNC1=NC(=NC(=N1)NCCCOCCC)N                                                                                                                                             :     10.3472:     14.9170:     15.2856:     -0.3686:      0.0001:    YES   
*:          20592:CCCCCCCCCCCC(=O)OCCOC                                                                                                                                                        :      1.3337:      4.3340:      5.3210:     -0.9870:      0.0000:    YES   
*:          20594:C[CH](CCCC(C)(C)O)CC1OCC(C)(C)CO1                                                                                                                                            :      1.8574:      7.6130:      5.8999:      1.7131:      0.0000:    YES   
*:          20620:CCCCS(=O)(=O)OCC(CC)(CC)COS(=O)(=O)CCCC                                                                                                                                      :      6.1408:      8.1800:     10.6353:     -2.4553:      0.0001:    YES   
*:          20642:OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                     :      5.8720:     13.1940:     10.3382:      2.8558:      0.0001:    YES   
*:          20646:OC(=O)C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                                               :      9.9404:     14.9590:     14.8359:      0.1231:      0.0001:    YES   
*:          20664:OC1=C(C=CC=C1)C2=NC3=C(S2)N=C(S3)C4=C(O)C=CC=C4                                                                                                                              :      9.1065:     19.7700:     13.9140:      5.8560:      0.0002:    YES   
*:          20671:S1C(=NC2=C1N=C(S2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                    :      4.7836:     11.8040:      9.1349:      2.6691:      0.0002:    YES   
*:          20704:CC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                  :      7.5571:     14.4390:     12.2011:      2.2379:      0.0001:    YES   
*:          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   
*:          20752:O=C(CN1C(=O)C2=C(C=CC=C2)C1=O)NC3=CC=CC=C3                                                                                                                                   :      9.0741:     13.4260:     13.8782:     -0.4522:      0.0001:    YES   
*:          20766:OC1=C2C=CC=CC2=C(C=C1N=NC3=CC=CC=C3)S(O)(=O)=O                                                                                                                               :      9.5606:     16.1560:     14.4161:      1.7399:      0.0001:    YES   
*:          20768:CC(=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                :      5.4342:     11.2480:      9.8542:      1.3938:      0.0001:    YES   
*:          20777:NC(=O)C1=CC=C(C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                :     12.4346:     23.0780:     17.5933:      5.4847:      0.0001:    YES   
*:          20780:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                                 :     12.4109:     18.0290:     17.5672:      0.4618:      0.0001:    YES   
*:          20782:NC1=CC2=CC(=C(N=NC3=CC=C(C=C3)[N+]([O-])=O)C(=C2C=C1)O)S(O)(=O)=O                                                                                                            :     15.6793:     22.0120:     21.1805:      0.8315:      0.0001:    YES   
*:          20786:NC1=CC=C(C=C1)C2=NC3=C(S2)N=C(S3)C4=CC=C(N)C=C4                                                                                                                              :      9.8656:     18.7080:     14.7533:      3.9547:      0.0002:    YES   
*:          20792:O(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                            :      3.9095:      4.9390:      8.1685:     -3.2295:      0.0001:    YES   
*:          20828:OC1=C(O)C2=C(C=C1)C3=C4C=C(O)C(=O)C=C4C[C]3(O)CO2                                                                                                                            :     12.1590:     17.2680:     17.2886:     -0.0206:      0.0001:    YES   
*:          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   
*:          20878:NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=CC=C3                                                                                                                                         :      6.6353:      9.2950:     11.1821:     -1.8871:      0.0001:    YES   
*:          20923:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC=CC=C3                                                                                                                                      :     10.6122:     15.0920:     15.5786:     -0.4866:      0.0001:    YES   
*:          20932:O=C(NCC1=CC=CO1)NC2=C3C=CC=CC3=CC=C2                                                                                                                                         :      8.1666:     11.4580:     12.8750:     -1.4170:      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   
*:          20958:OC1=C(C=NCCN=CC2=CC(=CC=C2O)[N+]([O-])=O)C=C(C=C1)[N+]([O-])=O                                                                                                               :      9.3459:     18.3320:     14.1787:      4.1533:      0.0001:    YES   
*:          20980:CC(=O)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                         :      3.0916:      9.2950:      7.2644:      2.0306:      0.0000:    YES   
*:          20985:COC1=CC=CC(=C1)C=CC(=O)C2=CC=CC=C2                                                                                                                                           :      2.7846:      7.8630:      6.9250:      0.9380:      0.0000:    YES   
*:          20997:OC(=O)C=CC1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                          :      4.3279:     10.2090:      8.6311:      1.5779:      0.0000:    YES   
*:          21011:COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2                                                                                                                                        :      3.6820:     10.1120:      7.9170:      2.1950:      0.0000:    YES   
*:          21064:CC1=CSC=[N+]1CC(=O)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                     :     10.9114:     14.9320:     15.9095:     -0.9775:      0.0001:    YES   
*:          21079:CC1=[N+](CC(=O)C2=CC=CC=C2)C3=C(O1)C=CC=C3                                                                                                                                   :     11.5897:     14.6680:     16.6593:     -1.9913:      0.0001:    YES   
*:          21081:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=CS3                                                                                                                                    :     11.8802:     16.2010:     16.9804:     -0.7794:      0.0001:    YES   
*:          21107:CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2                                                                                                                                        :      7.6087:     11.3850:     12.2581:     -0.8731:      0.0001:    YES   
*:          21194:CC(C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                           :      1.7694:      5.8760:      5.8027:      0.0733:      0.0000:    YES   
*:          21237:COC1=CC=C(CC(=O)OCC2=CC=CC=C2)C=C1                                                                                                                                           :      3.8759:      7.1700:      8.1314:     -0.9614:      0.0000:    YES   
*:          21258:COC1=CC(=CC=C1)[CH](O)C(=O)C2=CC=CC(=C2)OC                                                                                                                                   :      7.0184:      9.3650:     11.6056:     -2.2406:      0.0001:    YES   
*:          21270:COC1=CC=C(C=C1)C(=O)C2=C(O)C(=C(OC)C=C2)OC                                                                                                                                   :      8.4036:     10.2780:     13.1370:     -2.8590:      0.0000:    YES   
*:          21272:CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1                                                                                                                                            :      2.2459:      5.4170:      6.3295:     -0.9125:      0.0001:    YES   
*:          21273:C1CN[CH](C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                         :      3.8622:      7.0960:      8.1162:     -1.0202:      0.0001:    YES   
*:          21278:O=C1CCCC[CH]1NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                          :      3.2713:      8.2480:      7.4630:      0.7850:      0.0001:    YES   
*:          21279:O=CNC(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                              :      3.9099:      9.4130:      8.1690:      1.2440:      0.0000:    YES   
*:          21289:CN(C)C1=CC=C(CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                          :      4.2092:      7.9000:      8.4999:     -0.5999:      0.0000:    YES   
*:          21319:NC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                       :      5.6803:     10.7030:     10.1263:      0.5767:      0.0001:    YES   
*:          21329:N[CH]([CH](O)C1=CC=CC(=C1)OCC2=CC=CC=C2)C(O)=O                                                                                                                               :      9.4559:     16.6780:     14.3003:      2.3777:      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   
*:          21352:COC1=C(C=CC=C1)C=NNS(=O)(=O)C2=CC=C(NC(C)=O)C=C2                                                                                                                             :      8.4541:     14.2090:     13.1928:      1.0162:      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   
*:          21366:C1CN[CH]([CH](N1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                     :      5.5130:     10.8450:      9.9414:      0.9036:      0.0001:    YES   
*:          21372:C[CH](NC1=CC=CC=C1)C=CNC2=CC=CC=C2                                                                                                                                           :      6.1656:      9.0630:     10.6628:     -1.5998:      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   
*:          21391:CC(C)C[CH](NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                :      8.4263:     15.5440:     13.1621:      2.3819:      0.0001:    YES   
*:          21412:CN1C(=O)N(C)C2=C(N(CCO)C(=N2)CC3=CC=CC=C3)C1=O                                                                                                                               :     11.4358:     15.8100:     16.4892:     -0.6792:      0.0001:    YES   
*:          21435:C[CH](O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                           :      2.9078:      7.3860:      7.0612:      0.3248:      0.0000:    YES   
*:          21443:CCCC(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                           :      5.5279:     10.9140:      9.9578:      0.9562:      0.0000:    YES   
*:          21449:O=C(CC1=CC=CC=C1)OC[CH]2C[CH]3C[CH]2C=C3                                                                                                                                     :      3.2745:      4.7540:      7.4666:     -2.7126:      0.0001:    YES   
*:          21475:C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2                                                                                                                                               :      2.6525:      6.1060:      6.7789:     -0.6729:      0.0001:    YES   
*:          21517:COC1=C2C=CC=CC2=C(C=C1)C(=O)CCN(C)C                                                                                                                                          :      5.1743:     10.4280:      9.5669:      0.8611:      0.0000:    YES   
*:          21524:CCN[CH](CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                       :      7.9371:     14.6840:     12.6213:      2.0627:      0.0001:    YES   
*:          21569:CCCN1C=NC2=C1N=C(N)N=C2SCCC3=CC=CC=C3                                                                                                                                        :      8.5319:      8.9430:     13.2788:     -4.3358:      0.0001:    YES   
*:          21585:CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                    :      9.5840:     13.6700:     14.4419:     -0.7719:      0.0001:    YES   
*:          21597:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(N)C=CC=C2                                                                                                                                :      7.9959:      9.6720:     12.6862:     -3.0142:      0.0001:    YES   
*:          21600:CC[CH](C)C1(CCC2=CC=CC=C2)C(=O)NC(=O)NC1=O                                                                                                                                   :      7.9875:     13.2900:     12.6770:      0.6130:      0.0001:    YES   
*:          21622:CC(C=CC1=CC=C(O1)[N+]([O-])=O)=NN2C[CH](CN3CCOCC3)OC2=O                                                                                                                      :     11.8787:     15.8480:     16.9788:     -1.1308:      0.0001:    YES   
*:          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   
*:          21629:CC1=CC2=C(CCCC2(C)C)C3=C1C(=O)CC3                                                                                                                                            :      2.0390:      5.0560:      6.1007:     -1.0447:      0.0000:    YES   
*:          21645:CCOC(=O)C[CH](CC1=CC2=C(OCO2)C=C1)C(=O)OCC                                                                                                                                   :      7.0076:      9.9140:     11.5937:     -1.6797:      0.0001:    YES   
*:          21660:O=C(CCN1CCCCC1)C=CC2=CC=CC=C2                                                                                                                                                :      2.1549:      9.1000:      6.2288:      2.8712:      0.0000:    YES   
*:          21670:CCN(CC)CCCOC(=O)C1=CC2=CC=CC=C2S1                                                                                                                                            :      4.5580:      8.5470:      8.8855:     -0.3385:      0.0001:    YES   
*:          21678:COC(=O)C1=CC(=CC(=C1)OC(C)=O)CN2CCCCC2                                                                                                                                       :      6.5942:      9.6270:     11.1366:     -1.5096:      0.0000:    YES   
*:          21704:CCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                                                 :     12.3240:     17.6350:     17.4711:      0.1639:      0.0001:    YES   
*:          21717:CCCC(=O)N[CH](C)C(=O)NC1=C(C=CC=C1)C(=O)OCC                                                                                                                                  :      9.2067:     11.8860:     14.0248:     -2.1388:      0.0000:    YES   
*:          21723:CCOC(=O)CNC(=O)CC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                                                        :     11.0484:     17.2490:     16.0609:      1.1881:      0.0001:    YES   
*:          21726:CCN(CC)CCCCNC(=O)C1=NOC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                             :      9.6352:     16.3950:     14.4985:      1.8965:      0.0001:    YES   
*:          21751:CCOC(=O)[CH](CCC(C)C)C(=O)C1=CC=CC=C1                                                                                                                                        :      1.9010:      6.8930:      5.9481:      0.9449:      0.0000:    YES   
*:          21812:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN                                                                                                                                              :      6.1904:     13.8730:     10.6902:      3.1828:      0.0000:    YES   
*:          21815:CCCCNCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                              :      8.5633:     13.6540:     13.3135:      0.3405:      0.0001:    YES   
*:          21816:CC[CH](C)NCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                         :      8.0011:     13.6540:     12.6919:      0.9621:      0.0001:    YES   
*:          21819:CC1=C(C=CC=C1)N2CCN(CCOCCC#N)CC2                                                                                                                                             :      7.0356:     12.6290:     11.6246:      1.0044:      0.0001:    YES   
*:          21829:CCC1=CC2=C(C=C1)[CH](C)CC[C]2(C)CC                                                                                                                                           :     -0.2121:      1.6350:      3.6120:     -1.9770:      0.0000:    YES   
*:          21848:CCCCNCC(=O)NC1=CC=C(C=C1)C(=O)OC(C)C                                                                                                                                         :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          21853:CCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                         :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          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   
*:          21936:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)C                                                                                                                                               :      3.1573:      7.1900:      7.3369:     -0.1469:      0.0000:    YES   
*:          21939:CCCN(CCC)C(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                             :      3.0117:      7.1900:      7.1760:      0.0140:      0.0000:    YES   
*:          21949:CCCCCCCCCCOC(=O)C1=CC=CC=N1                                                                                                                                                  :      0.9695:      6.2350:      4.9183:      1.3167:      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   
*:          21990:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNC(C)C                                                                                                                                          :      7.7148:     12.0470:     12.3754:     -0.3284:      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   
*:          22004:CC1=CC(=C(O)C(=C1)C)C(C)(C)CC(C)(C)C                                                                                                                                         :      2.0267:      5.2610:      6.0871:     -0.8261:      0.0000:    YES   
*:          22031:CC(C)CNC[CH](O)CCCCC1=CC=CC=C1                                                                                                                                               :      4.0637:      9.3240:      8.3391:      0.9849:      0.0000:    YES   
*:          22034:CCN(CC)CC[CH](C)[CH](CC1=CC=CS1)OC(C)=O                                                                                                                                      :      4.2580:      7.5580:      8.5539:     -0.9959:      0.0001:    YES   
*:          22064:CC[CH](C)OC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                             :      0.5358:      2.5690:      4.4389:     -1.8699:      0.0000:    YES   
*:          22077:CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OC(C)C                                                                                                                                    :      7.9441:      8.0020:     12.6290:     -4.6270:      0.0000:    YES   
*:          22146:CCCCCCC=NNC(=N)C(=N)NN=CCCCCCC                                                                                                                                               :      6.0481:      9.6990:     10.5328:     -0.8338:      0.0001:    YES   
*:          22151:CCCCCCCCCCCCCCCC(O)=O                                                                                                                                                        :      0.7700:      4.5390:      4.6978:     -0.1588:      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   
*:          22172:CCCCCCCCCCCCSCCCC(O)=O                                                                                                                                                       :      1.8142:      6.6350:      5.8522:      0.7828:      0.0000:    YES   
*:          22202:CCCCOC(OCCCC)[CH](CC)CCCC                                                                                                                                                    :     -0.1585:      2.6970:      3.6713:     -0.9743:      0.0000:    YES   
*:          22220:C[N+]1(CCCC1)CCC[CH](O)CC[N+]2(C)CCCC2                                                                                                                                       :     13.9919:     22.0670:     19.3150:      2.7520:      0.0000:    YES   
*:          22271:OC(=O)[CH](CC1=CC(=CC=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                 :      9.2110:     14.8510:     14.0296:      0.8214:      0.0001:    YES   
*:          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   
*:          22306:OC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2                                                                                                                                         :      3.3213:     11.7830:      7.5183:      4.2647:      0.0001:    YES   
*:          22353:C(C1=CC=CC=C1)C2=CC3=CC=CC=C3C=C2                                                                                                                                            :      2.0254:      4.3290:      6.0856:     -1.7566:      0.0001:    YES   
*:          22362:O=C(NC1=CC=CC=C1)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                      :      7.5264:     10.9670:     12.1672:     -1.2002:      0.0001:    YES   
*:          22379:CC1=C(C=CC=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O                                                                                                                            :     11.1209:     16.1140:     16.1410:     -0.0270:      0.0001:    YES   
*:          22396:NC1=CC=C(C=C1)C(=O)NC2=C3C=CC(=CC3=CC(=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                              :     17.8657:     26.0360:     23.5976:      2.4384:      0.0001:    YES   
*:          22434:O=C(COC(=O)C1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                        :      2.9843:      8.4090:      7.1457:      1.2633:      0.0000:    YES   
*:          22443:COC1=CC=C(C=C1)C2=C(O)C(=O)C3=CC(=CC=C3O2)C                                                                                                                                  :      7.2593:      8.5350:     11.8719:     -3.3369:      0.0001:    YES   
*:          22487:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3C=CC=CC3=N2)C                                                                                                                               :      6.9807:     10.3340:     11.5639:     -1.2299:      0.0001:    YES   
*:          22506:COC1=CC(=C(OC)C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                :     11.3284:     19.1480:     16.3705:      2.7775:      0.0001:    YES   
*:          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   
*:          22523:ON=C(C[N+]1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                   :     10.5607:     16.0240:     15.5217:      0.5023:      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   
*:          22539:C[CH]([CH](CC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                          :      4.7310:     11.3790:      9.0768:      2.3022:      0.0001:    YES   
*:          22541:CC(=O)[CH](N=NC1=C(C=C(C)C=C1)[N+]([O-])=O)C(=O)NC2=CC=CC=C2                                                                                                                 :      9.4774:     15.5420:     14.3240:      1.2180:      0.0001:    YES   
*:          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   
*:          22596:CC1=C(C[N+]2=CC=CC=C2)C3=C(C=CC=C3)C=C1                                                                                                                                      :      8.4105:     11.8830:     13.1446:     -1.2616:      0.0001:    YES   
*:          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   
*:          22636:O=C(C1=CC=CC=C1)C(CCC#N)(CCC#N)CCC#N                                                                                                                                         :      6.5730:     14.4170:     11.1131:      3.3039:      0.0002:    YES   
*:          22654:CCC(=O)NC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                      :      8.0404:     11.6880:     12.7355:     -1.0475:      0.0001:    YES   
*:          22684:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CC=C4)N=CN=C23                                                                                                                  :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    YES   
*:          22708:CCOC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                        :      2.3067:      5.6970:      6.3967:     -0.6997:      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   
*:          22768:CCN(CCO)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                          :      4.4731:     11.2720:      8.7916:      2.4804:      0.0001:    YES   
*:          22770:CCC[CH](C(=O)C1=CC=CC=C1)C2=CC(=CC=N2)C                                                                                                                                      :      2.2286:      8.5720:      6.3103:      2.2617:      0.0000:    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   
*:          22778:OCCN(CCO)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                         :      5.2361:     12.7080:      9.6352:      3.0728:      0.0001:    YES   
*:          22791:CNC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                      :      6.5666:     10.3610:     11.1060:     -0.7450:      0.0001:    YES   
*:          22795:CCOC(=O)[CH](CCC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                       :      3.4877:      8.4560:      7.7022:      0.7538:      0.0001:    YES   
*:          22820:CC(CCC1=CC=CC=N1)(CCC2=CC=CC=N2)C#N                                                                                                                                          :      3.2984:     11.8510:      7.4929:      4.3581:      0.0001:    YES   
*:          22832:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=CC=C4                                                                                                               :     16.4688:     19.4420:     22.0533:     -2.6113:      0.0002:    YES   
*:          22859:CC(C)(C)C(=O)NC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1                                                                                                                             :      7.0724:     12.2050:     11.6653:      0.5397:      0.0001:    YES   
*:          22950:CC(C)(C)C1=CC(=C(O)C=C1)CNC2=CC=CC=C2                                                                                                                                        :      5.9559:     10.0420:     10.4309:     -0.3889:      0.0001:    YES   
*:          22962:COC1=C(OC)C=C(CC[CH](N)C2=CC=CC=C2)C=C1                                                                                                                                      :      4.3929:      9.5160:      8.7030:      0.8130:      0.0000:    YES   
*:          23010:C1CCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCOCC4                                                                                                                                      :      8.7663:     12.2930:     13.5379:     -1.2449:      0.0001:    YES   
*:          23018:CC1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CC3(C)C                                                                                                                                       :      2.8012:      4.9320:      6.9433:     -2.0113:      0.0001:    YES   
*:          23024:COC1=CC=C(C=CC(=O)OCC2CCCCC2)C=C1                                                                                                                                            :      3.2546:      6.2280:      7.4446:     -1.2166:      0.0000:    YES   
*:          23048:CCCCCCOCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                           :      4.1465:      8.7190:      8.4306:      0.2884:      0.0000:    YES   
*:          23059:CCOC(=O)CSCC[CH](NC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                  :      8.5717:     13.7400:     13.3228:      0.4172:      0.0001:    YES   
*:          23080:CCN(CC)C(=O)C1CCN(CC1)C(=O)C2=CC=CC=C2                                                                                                                                       :      6.8788:     10.6480:     11.4512:     -0.8032:      0.0001:    YES   
*:          23088:CCCCOC(=O)C1=CC=C(NC(=O)CN2CCOCC2)C=C1                                                                                                                                       :      7.7972:     14.2000:     12.4665:      1.7335:      0.0001:    YES   
*:          23093:CC[C]1(C)CC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                     :     -0.0538:      4.4980:      3.7871:      0.7109:      0.0001:    YES   
*:          23107:CCOC(=O)C(C(=O)OCC)C(C)(C)CC1=CC=CC=C1                                                                                                                                       :      3.4000:      6.7350:      7.6053:     -0.8703:      0.0000:    YES   
*:          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   
*:          23118:CCCC[CH](CC)CN1C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                           :      3.1028:      6.5450:      7.2767:     -0.7317:      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   
*:          23171:CCCCCCNC(=O)C[CH](NCC1=CC=CC=C1)C(O)=O                                                                                                                                       :      8.7591:     15.4390:     13.5300:      1.9090:      0.0000:    YES   
*:          23231:CCCCOCCOCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                            :      3.8515:      9.7450:      8.1044:      1.6406:      0.0000:    YES   
*:          23243:CCN(CC)CCOC1=CC=C(C[CH](C)C(C)=O)C=C1                                                                                                                                        :      2.8075:      9.3150:      6.9502:      2.3648:      0.0000:    YES   
*:          23259:CCCCN(CCCC)C(=N)C1=CC=C(OC)C(=C1)OC                                                                                                                                          :      5.9430:      8.7720:     10.4167:     -1.6447:      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   
*:          23276:CCC1=CC(=C(C=C1)C(C)(C)CC(C)(C)C)OC                                                                                                                                          :      0.8770:      2.4270:      4.8160:     -2.3890:      0.0000:    YES   
*:          23291:CCCCCC[CH](C)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                          :      4.0327:      8.6090:      8.3048:      0.3042:      0.0000:    YES   
*:          23301:CCN(CC)CCSCCN(CC)C(=O)C1=CC=C(N)C=C1                                                                                                                                         :      8.1288:     16.0850:     12.8331:      3.2519:      0.0001:    YES   
*:          23308:COC1=CC2=C(C=C1OC)C=[N+](CCC[N+](C)(C)C)CC2                                                                                                                                  :     14.2147:     19.5190:     19.5613:     -0.0423:      0.0001:    YES   
*:          23312:CCCCCCCCCCCCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                            :      6.2101:     11.7170:     10.7119:      1.0051:      0.0000:    YES   
*:          23313:CN(C)CCOC(=O)C1CC2(C1)CC(C2)C(=O)OCCN(C)C                                                                                                                                    :      8.4219:     12.7140:     13.1572:     -0.4432:      0.0001:    YES   
*:          23335:CCCCCCCCCCCC[N+]1=CC=CC=C1                                                                                                                                                   :      5.2389:      8.4700:      9.6383:     -1.1683:      0.0000:    YES   
*:          23350:CCCCCCCCCCCCCCSC1=NC=CN1                                                                                                                                                     :      2.6472:      5.3620:      6.7731:     -1.4111:      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   
*:          23361:CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC                                                                                                                                         :      3.1395:      4.9030:      7.3174:     -2.4144:      0.0000:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                                                   :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23389:CCCCCC(=O)O[CH](C)CC[CH](CC)CCCC                                                                                                                                             :      1.0330:      2.0330:      4.9885:     -2.9555:      0.0000:    YES   
*:          23400:CCCCCCS(=O)(=O)CCCCCCCCCCC(O)=O                                                                                                                                              :      3.8487:      8.6110:      8.1014:      0.5096:      0.0000:    YES   
*:          23411:CCCCN(CCCC)C(=O)N(CCCC)CCCC                                                                                                                                                  :      3.4983:      6.5950:      7.7140:     -1.1190:      0.0000:    YES   
*:          23416:CCCCN(CCCC)C(=N)OCC(C)(C)CC(C)C                                                                                                                                              :      2.7972:      6.2920:      6.9389:     -0.6469:      0.0000:    YES   
*:          23421:CCCCCCCCCCCCCCCCCO                                                                                                                                                           :     -1.6147:      3.4010:      2.0614:      1.3396:      0.0000:    YES   
*:          23438:O=C1C(=O)C2=C(C=CC3=C2C=CC=C3)C4=CC=CC=C14                                                                                                                                   :      4.7665:      9.5800:      9.1160:      0.4640:      0.0001:    YES   
*:          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   
*:          23513:C1=CC=C(C=C1)C2=CC=CC(=C2)C3=CC=CC=C3                                                                                                                                        :      2.3512:      4.4980:      6.4458:     -1.9478:      0.0001:    YES   
*:          23517:COC1=CC2=C(SC3=NC4=CC=CC=C4S3)C=C(C)N=C2C=C1                                                                                                                                 :      7.1965:     13.7400:     11.8025:      1.9375:      0.0002:    YES   
*:          23528:COC1=CC(=CC=C1O)C2=NC3=C(S2)N=C(S3)C4=CC=C(O)C(=C4)OC                                                                                                                        :     12.2666:     22.2260:     17.4076:      4.8184:      0.0002:    YES   
*:          23534:COC(=O)NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)OC)C=C1                                                                                                                         :     13.6624:     16.0820:     18.9507:     -2.8687:      0.0001:    YES   
*:          23571:COC1=CC=C2C(=O)C(OC2=C1OC)=CC3=CC4=C(OCO4)C=C3                                                                                                                               :      9.2109:     11.9830:     14.0295:     -2.0465:      0.0001:    YES   
*:          23617:O=S(=O)(NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)N3N=N3)C4=CC=CC=C4                                                                                                              :     12.0154:     13.2400:     17.1300:     -3.8900:      0.0002:    YES   
*:          23618:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3)N=C1                                                                                                                 :     15.0341:     20.1840:     20.4671:     -0.2831:      0.0001:    YES   
*:          23654:CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NNC4=CC=CC=C4                                                                                                                               :     11.9403:     18.1950:     17.0469:      1.1481:      0.0001:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                       :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23663:COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                         :      3.5487:      6.7470:      7.7697:     -1.0227:      0.0001:    YES   
*:          23668:CC1=CC2=C(C(=C1)C)C(=O)C3=C(C(=CC(=C3)C)C)C2=O                                                                                                                               :      3.5398:      8.3270:      7.7599:      0.5671:      0.0001:    YES   
*:          23669:O=C([CH]1CCC=C(O1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                    :      3.5618:      6.6540:      7.7842:     -1.1302:      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   
*:          23763:CCOC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=C(NO)C=CC=C2                                                                                                                                :     10.1773:     16.9710:     15.0978:      1.8732:      0.0001:    YES   
*:          23768:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3                                                                                                                                     :      9.2638:     10.0780:     14.0879:     -4.0099:      0.0002:    YES   
*:          23769:C(CCC1=NC2=CC=CC=C2N1)CC3=NC4=CC=CC=C4N3                                                                                                                                     :      8.7638:     11.2840:     13.5351:     -2.2511:      0.0002:    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   
*:          23818:O=CO[CH](CCCC1=CC=CC=C1)C2=CC3=C(OCO3)C=C2                                                                                                                                   :      5.2290:      8.3720:      9.6273:     -1.2553:      0.0001:    YES   
*:          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   
*:          23836:CCOC(=O)OC1=C(OC)C=C(C=C1)C(=O)OC2=C(OC)C=CC=C2                                                                                                                              :      9.5343:      8.5950:     14.3870:     -5.7920:      0.0001:    YES   
*:          23845:CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                     :      6.5272:     11.8660:     11.0626:      0.8034:      0.0001:    YES   
*:          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   
*:          23943:CCCC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                           :      1.5358:      6.1210:      5.5444:      0.5766:      0.0000:    YES   
*:          23949:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CCC2=O                                                                                                                                :      4.7618:      9.4050:      9.1108:      0.2942:      0.0002:    YES   
*:          23950:C[C]12CCC3=C(C=CC4=C3C=CC(=C4)O)[CH]1CC[CH]2O                                                                                                                                :      5.3583:     11.5870:      9.7702:      1.8168:      0.0002:    YES   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                                                         :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23989:CCN(CC)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                        :      4.0248:      9.2080:      8.2960:      0.9120:      0.0000:    YES   
*:          24016:O=C(C[N+]1(CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                    :      8.8086:     17.9170:     13.5847:      4.3323:      0.0001:    YES   
*:          24040:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=C2C=CC(=C3)O)OC                                                                                                                             :     10.3149:     15.1850:     15.2499:     -0.0649:      0.0001:    YES   
*:          24071:C1CCN(C1)CC[CH](C2=CC=CC=C2)C3=CC=CC=N3                                                                                                                                      :      3.9122:      9.3700:      8.1716:      1.1984:      0.0001:    YES   
*:          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   
*:          24079:COC1=C(C=CC=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                       :      7.3116:      8.8330:     11.9297:     -3.0967:      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   
*:          24135:COC[C](O)(C1=CC=CC=C1)C2=C(C)C=C(C)C=C2C                                                                                                                                     :      3.6877:      9.4350:      7.9234:      1.5116:      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   
*:          24172:CN(C)CC1=CC(=CC=C1O)C(C)(C)C2=CC=CC=C2                                                                                                                                       :      4.5205:     10.3170:      8.8441:      1.4729:      0.0000:    YES   
*:          24177:CCN(CC)CCOC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                           :      3.3514:      7.5470:      7.5515:     -0.0045:      0.0000:    YES   
*:          24192:C1CCN(CC1)C[CH](OCC2=CC=CS2)C3=CC=CC=C3                                                                                                                                      :      5.1490:      8.6840:      9.5388:     -0.8548:      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   
*:          24235:CC(C)OCCCNC1=NC(=NC2=C1C=NN2C3=CC=CC=C3)C                                                                                                                                    :     10.9347:     16.6560:     15.9351:      0.7209:      0.0001:    YES   
*:          24256:CCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCC)C=C1                                                                                                                       :     10.7746:     13.0200:     15.7582:     -2.7382:      0.0001:    YES   
*:          24272:CC1=C2CCC(=O)C2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                      :      2.6551:      4.8100:      6.7818:     -1.9718:      0.0001:    YES   
*:          24278:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CCC2=O                                                                                                                            :      2.3213:      7.5580:      6.4128:      1.1452:      0.0002:    YES   
*:          24316:CCCCCCCCS(=O)(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                      :      5.6573:      6.0820:     10.1008:     -4.0188:      0.0001:    YES   
*:          24317:OC1(CCCCC1)[CH](C(=O)N2CCOCC2)C3=CC=CC=C3                                                                                                                                    :      4.7834:     14.5800:      9.1347:      5.4453:      0.0001:    YES   
*:          24349:CCC1=C(C=C2C(=C1[N+]([O-])=O)[C](C)(CC)CC[C]2(C)CC)[N+]([O-])=O                                                                                                              :      2.2086:      6.1960:      6.2882:     -0.0922:      0.0001:    YES   
*:          24378:CCCCCC(=CC1=CC=CC=C1)[CH]2O[CH](C)[CH](C)O2                                                                                                                                  :      2.9850:      4.9510:      7.1465:     -2.1955:      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   
*:          24414:CCCOC1=CC=C(C=C1)C(=O)OCCCN2CCC[CH]2C                                                                                                                                        :      5.3308:      8.4870:      9.7399:     -1.2529:      0.0000:    YES   
*:          24418:CC(C)OC1=CC=C(C=C1)C(=O)OCCCCN2CCCC2                                                                                                                                         :      5.8392:      8.4870:     10.3019:     -1.8149:      0.0000:    YES   
*:          24422:CCCOC1=CC=C(C=C1)C(=O)OC[CH](C)CN2CCCC2                                                                                                                                      :      4.7260:      8.4870:      9.0712:     -0.5842:      0.0000:    YES   
*:          24424:CCOC1=C(OCCCN2CCOCC2)C=C(C=CC)C=C1                                                                                                                                           :      4.3623:      9.9210:      8.6692:      1.2518:      0.0000:    YES   
*:          24436:CCN(CC)CCCNC1=C2N=C(OC)C=CC2=CC(=C1)OC                                                                                                                                       :      9.3541:     13.5800:     14.1877:     -0.6077:      0.0001:    YES   
*:          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   
*:          24447:CC(C)(C)N1COC2=C(C1)C=C3OCN(CC3=C2)C(C)(C)C                                                                                                                                  :      5.9370:      8.8660:     10.4100:     -1.5440:      0.0001:    YES   
*:          24451:CCCCCOC(=O)C1=CC=C(NC(=O)CNCC(C)C)C=C1                                                                                                                                       :      7.0348:     11.8860:     11.6237:      0.2623:      0.0000:    YES   
*:          24469:CCC(=O)OC1=C(C=C(C(=C1)C)C(C)(C)C)C(C)(C)C                                                                                                                                   :      1.9362:      3.1990:      5.9871:     -2.7881:      0.0000:    YES   
*:          24472:CCCCC1(CC)COC(C)(CC2=CC=CC=C2)OC1                                                                                                                                            :      1.3779:      4.6360:      5.3698:     -0.7338:      0.0000:    YES   
*:          24478:CCCCC1(CC)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                            :      1.4856:      4.6360:      5.4889:     -0.8529:      0.0000:    YES   
*:          24499:CCOCCOCCO[CH](C)O[CH](C)CC1=CC2=C(OCO2)C=C1                                                                                                                                  :      6.6118:     11.4490:     11.1560:      0.2930:      0.0001:    YES   
*:          24500:CCCCOCCOCCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                         :      5.2194:     10.5530:      9.6167:      0.9363:      0.0000:    YES   
*:          24512:CCN(CC)CCOC(=O)C1=C(C)C(=C(C)C(=C1C)C)C                                                                                                                                      :      3.2620:      7.1810:      7.4527:     -0.2717:      0.0000:    YES   
*:          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   
*:          24578:CC(=O)NCCSC(=O)CCCCCCCCC(=O)SCCNC(C)=O                                                                                                                                       :      8.7579:     15.9240:     13.5287:      2.3953:      0.0001:    YES   
*:          24607:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2(C)C                                                                                                                                          :      3.4351:      6.1730:      7.6441:     -1.4711:      0.0000:    YES   
*:          24627:C[CH]1C[CH](CC(C)(C)C1)N(N=O)[CH]2C[CH](C)CC(C)(C)C2                                                                                                                         :      1.9449:      4.4290:      5.9967:     -1.5677:      0.0001:    YES   
*:          24635:CCCCCCCCCCCCCC[CH]1CCC(=O)O1                                                                                                                                                 :      0.3177:      2.2660:      4.1977:     -1.9317:      0.0000:    YES   
*:          24640:CCCCCCCCCCCC[CH](C(C)=O)C(=O)OCC                                                                                                                                             :      1.3724:      5.3290:      5.3637:     -0.0347:      0.0000:    YES   
*:          24656:CCCCCCCCC=CCCCCCCCC(N)=O                                                                                                                                                     :      0.3988:      6.0380:      4.2874:      1.7506:      0.0000:    YES   
*:          24664:CCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO                                                                                                                                             :      2.4575:      8.6880:      6.5634:      2.1246:      0.0000:    YES   
*:          24670:CCCC[CH](CC)C=NNC(=N)C(=N)NN=C[CH](CC)CCCC                                                                                                                                   :      5.3627:      9.4530:      9.7751:     -0.3221:      0.0001:    YES   
*:          24675:CCCCCC[CH](O)CC=CCCCCCCCCO                                                                                                                                                   :      0.8622:      4.9710:      4.7997:      0.1713:      0.0000:    YES   
*:          24686:CCCCCCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                                                :      2.8217:      5.1000:      6.9659:     -1.8659:      0.0000:    YES   
*:          24687:CCCCCC[CH](O)CCCCCCCCCCC(O)=O                                                                                                                                                :      2.8217:      8.7300:      6.9659:      1.7641:      0.0000:    YES   
*:          24694:CCCCCCCCCCCCCCCC(=O)NCCO                                                                                                                                                     :      2.0504:     10.2010:      6.1133:      4.0877:      0.0000:    YES   
*:          24700:CCN(CC)CCNC(=O)CCCCC(=O)NCCN(CC)CC                                                                                                                                           :     10.4420:     16.3880:     15.3905:      0.9975:      0.0000:    YES   
*:          24701:CCCCCCCCCC(CO)CCCCCCC                                                                                                                                                        :     -1.0170:      3.2780:      2.7222:      0.5558:      0.0000:    YES   
*:          24724:CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1                                                                                                                                         :     11.8970:     13.2010:     16.9990:     -3.7980:      0.0001:    YES   
*:          24729:[O-][N+](=O)C1=CC=C2C3=CC=CC=C3C(=NC4=CC=CC=C4)C2=C1                                                                                                                         :      6.3678:      7.9630:     10.8863:     -2.9233:      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   
*:          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   
*:          24763:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                           :     10.9395:     14.9360:     15.9405:     -1.0045:      0.0001:    YES   
*:          24776:O=C(C=CC1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                       :      2.4454:      7.6460:      6.5499:      1.0961:      0.0001:    YES   
*:          24782:O=C1C[CH](C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3O1                                                                                                                                  :      3.0397:      6.6040:      7.2070:     -0.6030:      0.0001:    YES   
*:          24790:OC(=O)C(=CC1=CC=C(O)C=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                 :      6.6084:     14.2310:     11.1523:      3.0787:      0.0001:    YES   
*:          24795:OC1=CC=C(C=C1)C2(OS(=O)(=O)C3=CC=CC=C23)C4=CC=C(O)C=C4                                                                                                                       :     10.2848:     16.6820:     15.2166:      1.4654:      0.0001:    YES   
*:          24815:[N-]=[N+]=N[CH](C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                         :      3.3484:      7.0520:      7.5483:     -0.4963:      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   
*:          24824:N#CCCC1(CCC#N)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                      :      4.5599:     10.0490:      8.8876:      1.1614:      0.0002:    YES   
*:          24830:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=CC=C3                                                                                                                           :      7.7984:     11.7930:     12.4679:     -0.6749:      0.0001:    YES   
*:          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   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                        :      5.3198:      8.0400:      9.7277:     -1.6877:      0.0001:    YES   
*:          24907:COC1=CC(=C(OC)C=C1)NC(=O)C2=CC3=C(C=CC=C3)C=C2O                                                                                                                              :      9.2481:     13.2620:     14.0705:     -0.8085:      0.0001:    YES   
*:          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   
*:          24947:CC1=C(C=C2CCCCC2=C1)C(=O)C3=C(C=CC=C3)C(O)=O                                                                                                                                 :      5.9601:     10.3890:     10.4356:     -0.0466:      0.0001:    YES   
*:          24976:COC1=CC(=CC(=C1OC)OC)C2=NCCC3=C2C=C4OCOC4=C3                                                                                                                                 :      7.8622:     11.4320:     12.5384:     -1.1064:      0.0001:    YES   
*:          24983:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O                                                                                                           :     22.5359:     32.6560:     28.7607:      3.8953:      0.0001:    YES   
*:          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   
*:          24995:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3C                                                                                                                                    :      9.3565:      8.7500:     14.1904:     -5.4404:      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   
*:          25038:O=C(CN1CCCCC1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                       :      3.4295:      8.1140:      7.6379:      0.4761:      0.0001:    YES   
*:          25042:COC1=CC2=C3C=CC=CC3=C(C=C2C=C1)[CH](O)CN(C)C                                                                                                                                 :      7.5961:     13.0930:     12.2443:      0.8487:      0.0001:    YES   
*:          25052:CCN(CC)CCOC1=CC2=C(C=C1)C3=CC=CC=C3C2=O                                                                                                                                      :      5.1500:     10.3330:      9.5400:      0.7930:      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   
*:          25092:CCN(CC)CCOC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                                                  :      7.3198:     11.4620:     11.9388:     -0.4768:      0.0001:    YES   
*:          25106:COC1=C(OC)C=C(C=C1)C=NNC(=S)NN=CC2=CC(=C(OC)C=C2)OC                                                                                                                          :     10.6668:     13.0450:     15.6390:     -2.5940:      0.0001:    YES   
*:          25115:CC(C)C1=CC=C(C=C1)C(=O)OCCCC2=CC=CC=C2                                                                                                                                       :      2.8967:      5.0180:      7.0488:     -2.0308:      0.0000:    YES   
*:          25149:C[CH](CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C                                                                                                                               :      6.3738:     11.3830:     10.8930:      0.4900:      0.0001:    YES   
*:          25157:O[CH](CN1CCOCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                    :      5.1869:     12.9790:      9.5808:      3.3982:      0.0001:    YES   
*:          25169:CCN1CCO[C](O)([CH]1C2=CC=CC=C2)C3=CC=C(OC)C=C3                                                                                                                               :      8.3850:     14.3300:     13.1164:      1.2136:      0.0001:    YES   
*:          25172:COC1=CC2=C(C=C1)C3=C(OC)C(=C(OC)C=C3CC[CH]2N)OC                                                                                                                              :      8.4012:     12.4290:     13.1343:     -0.7053:      0.0001:    YES   
*:          25176:CCOC(=O)CCC1=C(NC2=C1C(=CC=C2)C(=O)OCC)C(=O)OCC                                                                                                                              :      9.9532:     12.5230:     14.8501:     -2.3271:      0.0001:    YES   
*:          25185:COC1=CC2=C(NCCNC[CH](O)CO)C3=C(C=CC=C3)N=C2C=C1                                                                                                                              :     12.2386:     20.6620:     17.3767:      3.2853:      0.0001:    YES   
*:          25190:NCC(CN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                        :      5.0501:     10.4750:      9.4296:      1.0454:      0.0001:    YES   
*:          25234:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(C)C=C2                                                                                                                                 :      2.3873:      6.6440:      6.4858:      0.1582:      0.0001:    YES   
*:          25248:CC12CC3OC34C(CCC5=CC(=O)CCC45C)C1CCC2=O                                                                                                                                      :      3.8473:     10.3440:      8.0999:      2.2441:      0.0003:    YES   
*:          25263:CCN(CC)[CH](C)[CH](O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                               :      6.1153:     10.7540:     10.6071:      0.1469:      0.0001:    YES   
*:          25275:CC(C)(C)C1=CC(=C(O)C(=C1)C[N+](C)(C)[O-])C2=CC=CC=C2                                                                                                                         :      3.1899:     17.3120:      7.3731:      9.9389:      0.0001:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                 :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    YES   
*:          25298:CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C                                                                                               :     20.8571:     24.5990:     26.9047:     -2.3057:      0.0002:    YES   
*:          25303:CCCCN(CCCC)C1=CC(=C2C=CC=CC2=N1)C(C)=O                                                                                                                                       :      3.6806:      9.9630:      7.9155:      2.0475:      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   
*:          25311:CCOC(=O)C1=C(C)C(=C(C)N1)CC2=C(C)NC(=C2C)C(=O)OCC                                                                                                                            :      8.9012:     12.8300:     13.6871:     -0.8571:      0.0001:    YES   
*:          25320:CC(C)(C)C1=C(O)C(=CC(=C1)CC2=CC=CS2)C(C)(C)C                                                                                                                                 :      3.2515:      6.7420:      7.4411:     -0.6991:      0.0001:    YES   
*:          25321:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)[CH](S)CC[CH]4[CH]3CC2                                                                                                                         :      1.1939:      4.6970:      5.1664:     -0.4694:      0.0002:    YES   
*:          25322:CS[CH]1CC[CH]2[CH]3CCC4=C(C=CC(=C4)O)[CH]3CC[C]12C                                                                                                                           :      4.0050:      7.9750:      8.2741:     -0.2991:      0.0002:    YES   
*:          25328:C[C]12CC[CH]3[CH](CC=C4CC(=O)CC[C]34C)[CH]1CCC2=O                                                                                                                            :      1.5776:      7.1610:      5.5906:      1.5704:      0.0002:    YES   
*:          25419:CC1=CC2=C(C(=C1)C)[C](O)(CC(C)(C)C2)[CH]3CCCCN3                                                                                                                              :      5.3090:      9.9070:      9.7158:      0.1912:      0.0001:    YES   
*:          25428:CC(C)OC1=CC(=C(C(=O)OC[CH](C)N2CCCC2)C(=C1)C)C                                                                                                                               :      5.5909:      8.5240:     10.0274:     -1.5034:      0.0001:    YES   
*:          25459:CC1=CC(=C(O)C(=C1)CN2CCCCC2)CN3CCCCC3                                                                                                                                        :      7.4873:     12.7060:     12.1240:      0.5820:      0.0001:    YES   
*:          25477:CCCCCCCCCC1=CC=C(OC(=O)CCC)C=C1                                                                                                                                              :      1.1981:      2.9140:      5.1710:     -2.2570:      0.0000:    YES   
*:          25499:CCC[CH]1O[C](C)(CCC2=CC=C(OC)C=C2)OC[CH]1CC                                                                                                                                  :      3.6934:      5.8660:      7.9296:     -2.0636:      0.0001:    YES   
*:          25502:C[C]1(O)CC[CH]2[CH]3CCC(=O)[C](C)(CCC(O)=O)[CH]3CC[C]12C                                                                                                                     :      6.3437:     13.0920:     10.8597:      2.2323:      0.0001:    YES   
*:          25527:CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCSC(N)=N)C=C1                                                                                                                                   :      4.9856:     11.7590:      9.3583:      2.4007:      0.0001:    YES   
*:          25568:CN1CCCC[CH]1C[C]2(O)CCCC[CH]2C3CCCCC3                                                                                                                                        :      3.6084:      7.9710:      7.8358:      0.1352:      0.0001:    YES   
*:          25610:CCCCCCCCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                               :      3.2210:      6.4470:      7.4074:     -0.9604:      0.0000:    YES   
*:          25614:CCCCCCCCN(CCCCCCCC)C(=O)[CH](C)O                                                                                                                                             :      2.7970:      6.2290:      6.9386:     -0.7096:      0.0000:    YES   
*:          25617:CCCCCCCCCCCCCCN1COCC1(CO)CO                                                                                                                                                  :      2.6767:      9.4520:      6.8057:      2.6463:      0.0000:    YES   
*:          25632:CCCCN(CCCC)CCCN(CCCC)CCCC                                                                                                                                                    :      2.3081:      6.0200:      6.3981:     -0.3781:      0.0000:    YES   
*:          25634:C[N+]1(CCCCCCC1)CCC[N+]2(C)CCCCCCC2                                                                                                                                          :     11.2101:     17.2600:     16.2396:      1.0204:      0.0000:    YES   
*:          25638:CCCCCCCCCCCCCCCC[N+](C)(C)C                                                                                                                                                  :      3.9053:     10.7330:      8.1639:      2.5691:      0.0000:    YES   
*:          25641:[O-][N+]1=C(C(=O)C2=CSC3=C2C=CC=C3)C(=NO1)C(=O)C4=CSC5=C4C=CC=C5                                                                                                             :      9.8107:     18.1600:     14.6925:      3.4675:      0.0003:    YES   
*:          25678:C1=CC2=CC=CC(=C2C=C1)C3=CC=CC4=C3C=CC=C4                                                                                                                                     :      3.4029:      5.4050:      7.6085:     -2.2035:      0.0001:    YES   
*:          25686:N#CC(C1=CC=CC=C1)=C(C2=CC=CC=C2)C3=CC=NC=C3                                                                                                                                  :      5.3791:     10.7900:      9.7933:      0.9967:      0.0001:    YES   
*:          25716:OC1=C(N=NC2=CC3=C(C=C2)C=C(C=C3)S(O)(=O)=O)C4=C(C=CC=C4)C=C1                                                                                                                 :     11.1295:     17.1670:     16.1506:      1.0164:      0.0002:    YES   
*:          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   
*:          25759:OC(=O)C1(OC2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                              :      6.5524:     10.4190:     11.0903:     -0.6713:      0.0001:    YES   
*:          25792:NS(=O)(=O)C1=CC=CC2=C1C=CC(=C2)N=NC3=CC=CC4=C(C=CC=C34)S(O)(=O)=O                                                                                                            :     12.4039:     17.2900:     17.5594:     -0.2694:      0.0002:    YES   
*:          25798:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC4=C(C=CC=C4)C=C3                                                                                                                            :     11.4790:     16.1020:     16.5369:     -0.4349:      0.0001:    YES   
*:          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   
*:          25841:OC(=O)[C](O)(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                            :      6.5674:     10.3690:     11.1069:     -0.7379:      0.0001:    YES   
*:          25843:O=C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3                                                                                                                                  :      5.5355:      7.2130:      9.9662:     -2.7532:      0.0001:    YES   
*:          25855:O[C](CC1=CC=CC=N1)(C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                              :      5.1376:     10.7620:      9.5263:      1.2357:      0.0001:    YES   
*:          25924:OC(=O)C[CH]1CCCC2=C1C=C3C=CC4=C(C=CC=C4)C3=C2                                                                                                                                :      3.7768:      9.3190:      8.0219:      1.2971:      0.0001:    YES   
*:          25928:O=S(=O)(SCC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                              :      2.9647:      8.2950:      7.1241:      1.1709:      0.0001:    YES   
*:          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   
*:          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   
*:          25970:C1CCC2(CC1)N=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4                                                                                                                                 :      3.3587:      3.2770:      7.5597:     -4.2827:      0.0001:    YES   
*:          26001:CCOC(=O)[CH]([CH](OC(C)=O)C1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                                     :      8.2201:     11.2540:     12.9341:     -1.6801:      0.0001:    YES   
*:          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   
*:          26035:N#CC(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                     :      5.4736:     11.9240:      9.8977:      2.0263:      0.0001:    YES   
*:          26042:O=C(N(CCN1CCOCC1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                :      7.3194:     13.6520:     11.9384:      1.7136:      0.0001:    YES   
*:          26048:CC(=O)NC1=CC=C(C=C1)C=NCCN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                             :     10.4643:     14.2400:     15.4151:     -1.1751:      0.0001:    YES   
*:          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   
*:          26105:O=C(SCCN1CCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                     :      3.8080:      9.6820:      8.0564:      1.6256:      0.0001:    YES   
*:          26106:CCCCCCSC(=S)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                    :      4.7537:      6.8480:      9.1018:     -2.2538:      0.0001:    YES   
*:          26118:CCN(CC)CCOC(=O)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                   :      4.3237:      9.3350:      8.6265:      0.7085:      0.0001:    YES   
*:          26124:C[C](O)([CH](C(=O)N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                           :      6.7696:     15.8100:     11.3305:      4.4795:      0.0001:    YES   
*:          26152:C[N+]1(C)CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                            :     11.7485:     21.5920:     16.8348:      4.7572:      0.0001:    YES   
*:          26160:COC1=CC(=CC=C1)C[CH]2N(CCN(C)C)C(=O)C3=C2C=CC=C3                                                                                                                             :      7.2733:     13.7880:     11.8874:      1.9006:      0.0001:    YES   
*:          26164:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCNCC(C)(C)O)C=C1                                                                                                                               :     10.6779:     17.9470:     15.6512:      2.2958:      0.0001:    YES   
*:          26187:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                 :     12.3066:     16.1440:     17.4519:     -1.3079:      0.0001:    YES   
*:          26198:CCC(=C(CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                    :      3.3017:      5.7280:      7.4966:     -1.7686:      0.0000:    YES   
*:          26218:CC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                     :      3.1230:      6.4440:      7.2991:     -0.8551:      0.0001:    YES   
*:          26238:O[CH]([CH](NC1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                 :      5.0506:     11.0190:      9.4301:      1.5889:      0.0001:    YES   
*:          26245:C[C](CN1CCCC1)(OC2=CC=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                               :      6.8464:     12.0720:     11.4154:      0.6566:      0.0001:    YES   
*:          26246:CCCCN(CCO)[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                  :      5.3326:     12.0510:      9.7418:      2.3092:      0.0001:    YES   
*:          26286:CN(C)C1=CC=C(C=C1)C(C)(C(C)=O)C2=CC=C(C=C2)N(C)C                                                                                                                             :      6.2561:      9.9670:     10.7629:     -0.7959:      0.0001:    YES   
*:          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   
*:          26326:CCCC1=C(O)C=C(CSCC2=CC=C(C(C)C)C(=C2)O)C=C1                                                                                                                                  :      5.8504:     12.6780:     10.3143:      2.3637:      0.0001:    YES   
*:          26349:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(N=C=O)[CH]3CC2                                                                                                                           :      2.1451:      3.5210:      6.2180:     -2.6970:      0.0001:    YES   
*:          26360:C[CH](CN1CCCC1)OC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                            :      4.8189:      7.8120:      9.1740:     -1.3620:      0.0001:    YES   
*:          26374:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)N4CCCCC4                                                                                                                              :      8.9383:     15.8510:     13.7281:      2.1229:      0.0001:    YES   
*:          26390:CCOC(=O)C1=C(C)C(=C(C)N1)C(C)C2=C(C)NC(=C2C)C(=O)OCC                                                                                                                         :      8.6967:     12.7080:     13.4610:     -0.7530:      0.0001:    YES   
*:          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   
*:          26406:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)C[C](C)(O)C[CH]4[CH]3CC2                                                                                                                       :      3.4043:      7.5610:      7.6101:     -0.0491:      0.0002:    YES   
*:          26414:CCOC(=O)C(C1CCCCCC1)(C(=O)OCC)C2=CC=CC=C2                                                                                                                                    :      3.6742:      6.7210:      7.9084:     -1.1874:      0.0000:    YES   
*:          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   
*:          26502:CCCN(CCC)C(=O)[CH](C1=CC=CC=C1)C2(O)CCCCC2                                                                                                                                   :      5.3509:     11.9240:      9.7621:      2.1619:      0.0001:    YES   
*:          26537:C[CH](N1CCN(C)CC1)[C](O)(C2CCCCC2)C3=CC=CC=C3                                                                                                                                :      6.6499:     12.8760:     11.1982:      1.6778:      0.0001:    YES   
*:          26556:CCCCCCCCCCCCC1=CC=C(C=C1)C(C)=O                                                                                                                                              :     -0.8053:      3.6130:      2.9563:      0.6567:      0.0000:    YES   
*:          26564:CC(C)[CH]1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O                                                                                                                        :      1.8059:      5.0970:      5.8429:     -0.7459:      0.0001:    YES   
*:          26566:C[CH]1C[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)CC1=O                                                                                                                :      2.1958:      8.0730:      6.2740:      1.7990:      0.0002:    YES   
*:          26571:C[CH]1[CH]2CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]3[C]2(C)CCC1=O                                                                                                                  :      2.0180:      8.0730:      6.0774:      1.9956:      0.0002:    YES   
*:          26595:C[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)C1                                                                                                                  :      1.0925:      4.6540:      5.0543:     -0.4003:      0.0002:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                                                    :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26635:CCCCCCC(C1CCCCCC1)(C(=O)OCC)C(=O)OCC                                                                                                                                         :      3.4025:      4.8890:      7.6081:     -2.7191:      0.0000:    YES   
*:          26649:CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1                                                                                                                                              :      0.9405:      4.5470:      4.8863:     -0.3393:      0.0001:    YES   
*:          26670:CC(C)(C)CC(C)(C)NCC#CCNC(C)(C)CC(C)(C)C                                                                                                                                      :      3.2797:      7.5380:      7.4723:      0.0657:      0.0001:    YES   
*:          26680:CCCCCCCCCCCCCCCC(=O)O[CH](C)COC                                                                                                                                              :      1.3819:      3.7190:      5.3742:     -1.6552:      0.0000:    YES   
*:          26709:CC(C)[N+]1(CC[N+](C(C)C)(C(C)C)[CH]2CCCC[CH]12)C(C)C                                                                                                                         :     11.0390:     17.1380:     16.0505:      1.0875:      0.0001:    YES   
*:          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   
*:          26754:C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                           :      6.2892:      9.2620:     10.7995:     -1.5375:      0.0001:    YES   
*:          26777:COC1=CC=C(C=C1)C23C(C4=CC=CC=C24)C5=CC=CC=C35                                                                                                                                :      2.4895:      6.3880:      6.5987:     -0.2107:      0.0002:    YES   
*:          26823:O=C1[CH]2CCCC[CH]2C(=O)N1C3=CC4=C(C=C3)C5=CC=CC=C5C4=O                                                                                                                       :      6.2341:     10.6480:     10.7385:     -0.0905:      0.0002:    YES   
*:          26855:OC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                :      4.0255:      9.4170:      8.2968:      1.1202:      0.0001:    YES   
*:          26867:COC1=CC=CC(=C1)C2=C(C)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC2=O                                                                                                                     :      8.7276:     11.3790:     13.4951:     -2.1161:      0.0001:    YES   
*:          26873:COC1=C(C=CC=C1)C2=C3C=CC=CC3=[N+](C)C4=C2C=CC=C4                                                                                                                             :     10.3081:     14.1860:     15.2424:     -1.0564:      0.0001:    YES   
*:          26885:CC1=C(C)C=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                      :      9.7632:      9.1360:     14.6400:     -5.5040:      0.0002:    YES   
*:          26903:CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                       :     13.1240:     16.3350:     18.3555:     -2.0205:      0.0001:    YES   
*:          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   
*:          26928:C(SC(SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                   :      2.8750:      8.3560:      7.0249:      1.3311:      0.0001:    YES   
*:          26929:CC1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                    :      4.0078:      6.2100:      8.2773:     -2.0673:      0.0001:    YES   
*:          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   
*:          26997:O=C1OC2=C(C=CC=C2)[C]1(CCCN3CCOCC3)C4=CC=CC=C4                                                                                                                               :      5.5533:     10.8180:      9.9858:      0.8322:      0.0001:    YES   
*:          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   
*:          27011:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                               :      6.0355:     11.8010:     10.5189:      1.2821:      0.0001:    YES   
*:          27033:CCOC(=O)[CH]([CH](C(=O)OCC)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                       :      6.0346:      9.4240:     10.5180:     -1.0940:      0.0001:    YES   
*:          27059:C1CCC(CC1)N2COC3=CC=C(OCC4=CC=CC=C4)C=C3C2                                                                                                                                   :      5.3688:      8.0000:      9.7818:     -1.7818:      0.0001:    YES   
*:          27062:CN1CCC[CH](COC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                            :      6.8354:      9.9170:     11.4033:     -1.4863:      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   
*:          27109:CC1=CC=C(O)C2=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C#C                                                                                                                       :      5.7336:     11.0570:     10.1852:      0.8718:      0.0002:    YES   
*:          27131:CCC(=O)C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                   :      3.7009:      9.3040:      7.9380:      1.3660:      0.0001:    YES   
*:          27137:C[CH]1CCN([CH](C)C1)[CH]([CH](O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                      :      5.6590:     10.6780:     10.1027:      0.5753:      0.0001:    YES   
*:          27146:OCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                  :      4.3304:     12.0290:      8.6339:      3.3951:      0.0001:    YES   
*:          27148:CC(C)C1=CC(=C(C)C=C1O)C=NC2=CC(=C(O)C=C2C)C(C)C                                                                                                                              :      5.8794:     11.3090:     10.3463:      0.9627:      0.0001:    YES   
*:          27158:CC[N+](C)(CC)CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                            :     10.5384:     18.0230:     15.4971:      2.5259:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                       :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          27227:CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                               :      5.8235:     11.4120:     10.2846:      1.1274:      0.0002:    YES   
*:          27234:C[C]12CCC(=O)C[CH]1CC[CH]3[CH]4CC[C](O)(C(=O)C=O)[C]4(C)CC(=O)[CH]23                                                                                                         :      6.1516:     13.4190:     10.6473:      2.7717:      0.0002:    YES   
*:          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   
*:          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   
*:          27308:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C=C                                                                                                                      :      3.3516:      8.3340:      7.5518:      0.7822:      0.0002:    YES   
*:          27310:C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C#C                                                                                                                    :      4.8297:      6.8600:      9.1859:     -2.3259:      0.0002:    YES   
*:          27322:C[CH]1C[C]2(C)C(=CC1=O)CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH]5O[C]235                                                                                                           :      3.7058:     11.1170:      7.9434:      3.1736:      0.0003:    YES   
*:          27347:C[CH]1CC[CH](C)N1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                            :      3.0915:      7.6350:      7.2643:      0.3707:      0.0001:    YES   
*:          27362:COC1=CC(=C2N=CC=CC2=C1)NCCN(CC(C)C)C3CCCC3                                                                                                                                   :      7.0658:     13.1770:     11.6579:      1.5191:      0.0001:    YES   
*:          27427:COC1=CC(=C2N=CC=CC2=C1)NCCCN(CC(C)C)CC(C)C                                                                                                                                   :      5.9516:     12.8210:     10.4262:      2.3948:      0.0001:    YES   
*:          27445:CCOC(=O)N1CCN(CCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                 :      5.2286:     11.7170:      9.6269:      2.0901:      0.0001:    YES   
*:          27448:CCCCCOC1=CC=C(OCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                    :      8.4311:     12.9870:     13.1674:     -0.1804:      0.0001:    YES   
*:          27458:CC(=O)O[CH]1CC[CH]2[CH]3CC[CH]4CCCC[C]4(C)[CH]3CC[C]12C                                                                                                                      :      1.7834:      2.9630:      5.8181:     -2.8551:      0.0002:    YES   
*:          27465:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCCO[C]4(C)CC[CH]23)C1                                                                                                                 :      2.0537:      5.9170:      6.1170:     -0.2000:      0.0002:    YES   
*:          27474:CCCN1CCN(CCCCOC(=O)NC2=CC=C(OCC)C=C2)C[CH]1C                                                                                                                                 :      9.3276:     14.8700:     14.1585:      0.7115:      0.0001:    YES   
*:          27479:CCCCCCCCCCCC(=O)N(CCO)C(=O)C[N+]1=CC=CC=C1                                                                                                                                   :     10.8710:     18.6720:     15.8647:      2.8073:      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   
*:          27519:CCCCCCCCC=CCCCCCCCC1=NC[CH](C)O1                                                                                                                                             :      0.5622:      2.4420:      4.4681:     -2.0261:      0.0000:    YES   
*:          27546:CCCCCCCCCCCCCCCCCCSCCC(O)=O                                                                                                                                                  :      1.0840:      6.0190:      5.0449:      0.9741:      0.0000:    YES   
*:          27557:CCCCCCCCN(CCCCCCCC)CCCC(=O)OC                                                                                                                                                :      2.3561:      5.0920:      6.4513:     -1.3593:      0.0000:    YES   
*:          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   
*:          27576:O=C1C2=C(C=CC=C2)C(=O)C3=C1C4=C(C=CC=C4)C5=C3C=CC=C5                                                                                                                         :      4.6740:     10.5190:      9.0138:      1.5052:      0.0002:    YES   
*:          27622:OC1=CC=C2C=C(C=C(C2=C1N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4)S(O)(=O)=O)S(O)(=O)=O                                                                                                   :     17.8771:     25.0510:     23.6103:      1.4407:      0.0002:    YES   
*:          27624:NC1=C2C(=C(C=CC2=C(C=C1N=NC3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)N=NC4=CC=C(C=C4)[N+]([O-])=O)O                                                                                  :     23.2964:     30.9070:     29.6014:      1.3056:      0.0002:    YES   
*:          27674:CC(=O)NC1=CC=C2C=CC=CC2=C1S[CH]3CC(=O)N(C3=O)C4=CC=CC=C4                                                                                                                     :     11.7554:     16.5070:     16.8425:     -0.3355:      0.0002:    YES   
*:          27701:N#C[CH]([CH](CC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                            :      3.4361:      7.5480:      7.6452:     -0.0972:      0.0001:    YES   
*:          27783:O=C(C(CCC1=CC=CC=N1)CCC2=CC=CC=N2)C3=CC=CC=C3                                                                                                                                :      2.6162:     12.4690:      6.7388:      5.7302:      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   
*:          27889:COC1=CC(=CC(=C1OC)OC)C[CH]2[CH](COC2=O)[CH](O)C3=CC4=C(OCO4)C=C3                                                                                                             :     10.9757:     16.9830:     15.9805:      1.0025:      0.0002:    YES   
*:          27906:O=C(NCC1=CC=CC=C1)C2CCN(CC2)CC3=CNC4=C3C=CC=C4                                                                                                                               :     10.5076:     16.8700:     15.4630:      1.4070:      0.0001:    YES   
*:          27919:O=C(CCCSCCCC(=O)NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                              :      8.0963:     14.3810:     12.7972:      1.5838:      0.0001:    YES   
*:          27928:COC1=C(O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)C=O                                                                                              :     13.0733:     20.5160:     18.2995:      2.2165:      0.0001:    YES   
*:          27955:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC3=CC=CC=C3                                                                                                                                 :      8.9108:     14.5290:     13.6977:      0.8313:      0.0001:    YES   
*:          27979:CCCCCCCCCC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                      :      2.4093:      3.8630:      6.5101:     -2.6471:      0.0000:    YES   
*:          27981:CC1=CC(C=C(C1=O)C(C)(C)C)=C2C=C(C)C(=O)C(=C2)C(C)(C)C                                                                                                                        :      2.6641:      7.3910:      6.7917:      0.5993:      0.0001:    YES   
*:          27982:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C)C#C                                                                                                                  :      3.8513:      7.4240:      8.1042:     -0.6802:      0.0002:    YES   
*:          27987:COC1=CC=C(C=C1OC)[CH]2[CH](CO)[CH](CO)CC3=C2C=C(OC)C(=C3)OC                                                                                                                  :      8.2154:     13.9240:     12.9289:      0.9951:      0.0001:    YES   
*:          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   
*:          28009:CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                      :     12.4884:     18.0590:     17.6528:      0.4062:      0.0001:    YES   
*:          28014:CCCCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                :      5.7106:      9.8360:     10.1597:     -0.3237:      0.0001:    YES   
*:          28025:CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C                                                                                                                             :      5.6570:     12.7030:     10.1005:      2.6025:      0.0001:    YES   
*:          28102:CC[N+](C)(CC)CC1=C(OC(=O)N(C)C)C=CC(=C1)CC2=CC=CC=C2                                                                                                                         :     11.2442:     19.3600:     16.2774:      3.0826:      0.0001:    YES   
*:          28123:C[CH]1C[CH]2[CH](CC[C]3(C)[CH]2CC[C]3(O)C(C)=O)[C]4(C)CCC(=O)C=C14                                                                                                           :      4.3866:      7.8730:      8.6960:     -0.8230:      0.0002:    YES   
*:          28125:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3CCC2=CC1=O                                                                                                         :      3.5723:     11.5020:      7.7958:      3.7062:      0.0002:    YES   
*:          28152:CCN(CC)C1=CC(=C(CCC2=C(N)C=C(C=C2)N(CC)CC)C=C1)N                                                                                                                             :      8.3117:     13.2040:     13.0354:      0.1686:      0.0001:    YES   
*:          28159:CCCCCC(=CC1=CC=CC=C1)[CH]2OCC(C)(C)[CH](O2)C(C)C                                                                                                                             :      2.0225:      4.4570:      6.0824:     -1.6254:      0.0001:    YES   
*:          28162:CC1(C)[CH]2CC[CH]3[CH](CC[C]4(C)[CH](O)CC[C]34C)[C]2(C)C=CC1=O                                                                                                               :      2.1393:      8.1560:      6.2116:      1.9444:      0.0002:    YES   
*:          28197:CC1=CC=CC=[N+]1CCCCCCCCCC[N+]2=C(C)C=CC=C2                                                                                                                                   :     12.8868:     11.3200:     18.0933:     -6.7733:      0.0000:    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   
*:          28233:CCCCCCCCCCCCCCCCNC1=CC=CC=C1                                                                                                                                                 :      0.9023:      3.5330:      4.8440:     -1.3110:      0.0000:    YES   
*:          28287:CCCCCC[CH](O)CCCCCCCCCCC(=O)OCCCC                                                                                                                                            :      2.0648:      5.8540:      6.1292:     -0.2752:      0.0000:    YES   
*:          28292:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCO                                                                                                                                           :      7.9114:     17.9000:     12.5928:      5.3072:      0.0000:    YES   
*:          28294:CCCCCCCC(O)(CCCCCCC)CCCCCCC                                                                                                                                                  :     -0.5118:      2.7850:      3.2807:     -0.4957:      0.0000:    YES   
*:          28301:C[N+]1(C)CCC(CCCCCCCCC2CC[N+](C)(C)CC2)CC1                                                                                                                                   :     10.8638:     16.8930:     15.8568:      1.0362:      0.0000:    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   
*:          28418:CC1(C)[CH](N2CCOCC2)C3=CC4=CC=CC=C4N=C3C5=C1C=CC=C5                                                                                                                          :      6.0226:     12.7700:     10.5047:      2.2653:      0.0002:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                       :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          28480:CCOC(=O)[CH](CC(=O)C1=CC2=C(OCO2)C=C1)CC3=CC(=C(OC)C(=C3)OC)OC                                                                                                               :     11.2060:     14.9750:     16.2351:     -1.2601:      0.0001:    YES   
*:          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   
*:          28532:CCOC(=O)C1=C(C)C(=C(CC2=C(C(=C(N2)C(=O)OCC)C)C(=O)OCC)N1)C(=O)OCC                                                                                                            :     12.8458:     17.0520:     18.0479:     -0.9959:      0.0001:    YES   
*:          28540:CC(=O)OCC(=O)[C]12O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                         :      5.7268:     11.0210:     10.1777:      0.8433:      0.0003:    YES   
*:          28545:CC(=O)OCC(=O)[C]1(O)CC[C]2(O)[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C                                                                                                         :     10.0368:     11.5330:     14.9425:     -3.4095:      0.0002:    YES   
*:          28551:CCCC(=O)C(CCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                 :      3.4089:      9.0570:      7.6151:      1.4419:      0.0001:    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   
*:          28575:C[CH](O)CNS(=O)(=O)C1=CC=C(NC(=O)CCCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC[CH](C)O)C=C1                                                                                              :     20.1985:     24.7500:     26.1766:     -1.4266:      0.0002:    YES   
*:          28581:COC1=CC=C(C=C1)C(C[CH](C)CC(C)(C)C)C2=CC=C(OC)C=C2                                                                                                                           :      1.4398:      4.7900:      5.4382:     -0.6482:      0.0001:    YES   
*:          28604:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                      :      7.6979:     12.9280:     12.3568:      0.5712:      0.0002:    YES   
*:          28631:CC[N+](C)(CC)CCCN(C)C(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                        :     12.5244:     21.2150:     17.6926:      3.5224:      0.0001:    YES   
*:          28637:CCC(=O)O[CH]1CC[CH]2[CH]3[CH](C)CC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                             :      3.2529:      6.3930:      7.4427:     -1.0497:      0.0002:    YES   
*:          28644:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3C[CH]5O[C]25C1                                                                                                    :      3.4757:      9.0460:      7.6890:      1.3570:      1.0003:          No
*:          28665:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CCC45SCCS5)C1                                                                                                            :      1.9399:      7.2640:      5.9912:      1.2728:      2.0003:          No
*:          28667:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                                                       :      2.3634:      6.1360:      6.4593:     -0.3233:      0.0002:    YES   
*:          28692:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C2CCCCC2                                                                                                                                :      3.6773:      8.3060:      7.9119:      0.3941:      0.0000:    YES   
*:          28708:CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O                                                                                                                                     :      2.2748:      6.2750:      6.3614:     -0.0864:      0.0000:    YES   
*:          28711:CCCCCCCCC(=O)OCCNC(=O)[CH](C)OC(=O)CCCCCCCC                                                                                                                                  :      6.5569:     10.0380:     11.0954:     -1.0574:      0.0000:    YES   
*:          28744:O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C(=C12)C5=CC=CC=C5                                                                                                                   :      5.4368:      8.4380:      9.8571:     -1.4191:      0.0002:    YES   
*:          28760:O=C(NC1=CC2=C(C=C1)C3=CC=CC=C3C2)C4=C5C=CC=CC5=CC=C4                                                                                                                         :      6.4479:     11.4320:     10.9749:      0.4571:      0.0002:    YES   
*:          28787:C1=CC=C(C=C1)N(N(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                         :      7.4251:      6.9360:     12.0552:     -5.1192:      0.0001:    YES   
*:          28789:O=C(NCCNC(=O)OC1=C2C=CC=CC2=CC=C1)OC3=C4C=CC=CC4=CC=C3                                                                                                                       :     12.8758:     12.5510:     18.0811:     -5.5301:      0.0001:    YES   
*:          28810:NC1=C(CC(C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5)C=CC=C1                                                                                                                         :     10.8907:     15.3090:     15.8866:     -0.5776:      0.0002:    YES   
*:          28818:CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=C2C=C(NC(C)=O)C=C4                                                                                                                       :      9.0566:     13.4530:     13.8588:     -0.4058:      0.0001:    YES   
*:          28838:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                  :     19.2105:     21.2770:     25.0844:     -3.8074:      0.0004:    YES   
*:          28867:C[CH](S[CH](C)C(=O)NN=CC=CC1=CC=CC=C1)C(=O)NN=CC=CC2=CC=CC=C2                                                                                                                :      7.8195:     14.9030:     12.4912:      2.4118:      0.0001:    YES   
*:          28885:COC1=C(O)C=C2OC3=CC(=C(CC=C(C)C)C(=C3C(=O)C2=C1CC=C(C)C)O)O                                                                                                                  :     10.8257:     15.6880:     15.8147:     -0.1267:      0.0001:    YES   
*:          28889:CCO[CH]1[CH]2COC(=O)[CH]2[CH](C3=CC(=C(OC)C(=C3)OC)OC)C4=C1C=C5OCOC5=C4                                                                                                      :     10.6572:     14.7900:     15.6284:     -0.8384:      0.0003:    YES   
*:          28897:CCOC(=O)[CH]1[CH](N(C)[CH]([CH](C(=O)OCC)C1=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                        :      8.4312:     15.0290:     13.1675:      1.8615:      0.0001:    YES   
*:          28909:CN(C)C1=CC=C(C=C1)C([CH](O)C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C                                                                                                                    :      8.7288:     12.3230:     13.4965:     -1.1735:      0.0001:    YES   
*:          28911:COC1=CC(=CC=C1O)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                      :      8.0824:     13.2200:     12.7819:      0.4381:      0.0001:    YES   
*:          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   
*:          28938:CC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                   :      8.2722:     15.5730:     12.9917:      2.5813:      0.0001:    YES   
*:          28967:O=C(OCCN1CCCCCCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                 :      4.2647:      8.7400:      8.5612:      0.1788:      0.0001:    YES   
*:          28969:CCCCCCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                :      6.0726:      9.1430:     10.5599:     -1.4169:      0.0001:    YES   
*:          28990:CC(=O)OC[CH]1OC=C[CH](OC(C)=O)[CH]1O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O                                                                               :     15.2751:     21.8240:     20.7336:      1.0904:      0.0001:    YES   
*:          29013:CCN(CC)C[CH](OC)[CH](COC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                     :      6.6490:     12.4950:     11.1972:      1.2978:      0.0001:    YES   
*:          29016:CCOC1=CC=C(CCNC(=O)CC2=CC(=C(OCC)C=C2)OCC)C=C1OCC                                                                                                                            :      8.3080:     14.0930:     13.0312:      1.0618:      0.0001:    YES   
*:          29045:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[C]4(O)C(=O)COC(C)=O)[CH]3CCC2=CC1=O                                                                                                :      7.7276:     11.0820:     12.3896:     -1.3076:      0.0002:    YES   
*:          29047:C[CH]1C[CH]2[CH]3CC[C](O)(C(=O)COC(C)=O)[C]3(C)C[CH](O)[CH]2[C]4(C)CCC(=O)C=C14                                                                                              :      7.3466:     11.0820:     11.9684:     -0.8864:      0.0002:    YES   
*:          29050:CCCCN(CCCC)C[CH](O)C1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                :      4.1208:     10.0330:      8.4022:      1.6308:      0.0001:    YES   
*:          29053:CCCCN(CCCC)CCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                   :      4.5394:      9.9550:      8.8650:      1.0900:      0.0001:    YES   
*:          29072:CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1                                                                                                                                         :      2.0670:      6.3530:      6.1316:      0.2214:      0.0000:    YES   
*:          29087:CCCCCC[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)CCCCCC                                                                                                                          :      4.3890:      4.9280:      8.6987:     -3.7707:      0.0000:    YES   
*:          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   
*:          29136:CCCCCCCCCCCCCCCCNC(=O)NC1=C(OC)C=CC=C1                                                                                                                                       :      5.9283:      8.7380:     10.4004:     -1.6624:      0.0000:    YES   
*:          29143:CCCCOC(=O)C[CH](S[CH](CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC                                                                                                                      :      6.5528:     11.8760:     11.0909:      0.7851:      0.0001:    YES   
*:          29149:CCCCCCCCCCCCCCCCCC(=O)NC[N+]1=CC=CC=C1                                                                                                                                       :      8.0278:     14.3310:     12.7215:      1.6095:      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   
*:          29154:CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC                                                                                                                                          :      1.5624:      4.6440:      5.5738:     -0.9298:      0.0000:    YES   
*:          29160:CCCCCC(=O)OCCCC[CH](COC(=O)CCCCC)OC(=O)CCCCC                                                                                                                                 :      3.9155:      6.9100:      8.1753:     -1.2653:      0.0000:    YES   
*:          29167:OCCN1CCN=C1CCCCCS(=O)(=O)CCCCS(=O)(=O)CCCCCC2=NCCN2CCO                                                                                                                       :     12.8179:     22.9870:     18.0171:      4.9699:      0.0001:    YES   
*:          29208:O=C(C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                        :      3.3482:      7.9390:      7.5480:      0.3910:      0.0001:    YES   
*:          29240:CC1=C(C(C2=CC=C(C=C2)[N+]([O-])=O)C3=C(C)NC4=C3C=CC=C4)C5=CC=CC=C5N1                                                                                                         :      9.6866:     14.2980:     14.5554:     -0.2574:      0.0003:    YES   
*:          29306:CC1=CC2=C(C=CC=C2)C=[N+]1CCCCC[N+]3=CC4=CC=CC=C4C=C3C                                                                                                                        :     15.7360:     13.9550:     21.2432:     -7.2882:      0.0001:    YES   
*:          29320:CCCCN(CCCC)CCC(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                            :      4.3039:      9.4720:      8.6046:      0.8674:      0.0001:    YES   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                          :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29350:CCCCN(CCCC)CCC[CH](O)C1=C2C=CC=CC2=NC3=C1C=CC=C3                                                                                                                             :      6.8522:     13.7640:     11.4219:      2.3421:      0.0001:    YES   
*:          29425:COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                 :      4.7690:      8.3460:      9.1188:     -0.7728:      0.0002:    YES   
*:          29439:CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                   :      0.8734:      3.9590:      4.8121:     -0.8531:      0.0000:    YES   
*:          29446:CCCCCCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                 :      5.9791:      9.3410:     10.4565:     -1.1155:      0.0000:    YES   
*:          29453:CCCCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                         :      0.5579:      3.3900:      4.4633:     -1.0733:      0.0000:    YES   
*:          29460:CCCCCCCCCCCCCCCC[N+](C)(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                  :     15.2504:     21.6160:     20.7063:      0.9097:      0.0001:    YES   
*:          29481:O=C(OC1=C(C=CC=C1)C2=CC=CC=C2)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4                                                                                                                  :      6.0312:      9.4500:     10.5142:     -1.0642:      0.0001:    YES   
*:          29482:O=C1O[C](OC2=C(C=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=C1C=CC=C5                                                                                                                 :      6.5592:      9.4670:     11.0979:     -1.6309:      0.0002:    YES   
*:          29496:C1=CC=C(C=C1)C(C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                        :      3.1357:      6.6060:      7.3131:     -0.7071:      0.0001:    YES   
*:          29499:C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=CC4=CC=CC=C4                                                                                                                     :      5.3242:      6.8600:      9.7325:     -2.8725:      0.0001:    YES   
*:          29528:CC(C)=NN=C1[CH](C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C1C=CC=C4                                                                                                             :      5.8891:     11.5290:     10.3571:      1.1719:      0.0001:    YES   
*:          29539:CC(C1=C2C=CC=CC2=CC=C1OC(C)=O)C3=C4C=CC=CC4=CC=C3OC(C)=O                                                                                                                     :      5.4111:      9.0560:      9.8286:     -0.7726:      0.0002:    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   
*:          29582:CC1=CC=C(C=C1)N=C(C(C2=CC=CC=C2)C3=CC=CC=C3)N4CCCCC4                                                                                                                         :      5.6957:      8.2250:     10.1433:     -1.9183:      0.0001:    YES   
*:          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   
*:          29612:O=C(CCCSCCCC(=O)NN=CC=CC1=CC=CC=C1)NN=CC=CC2=CC=CC=C2                                                                                                                        :      8.0706:     14.6560:     12.7689:      1.8871:      0.0001:    YES   
*:          29627:CC(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                    :      5.4378:      7.7210:      9.8582:     -2.1372:      0.0001:    YES   
*:          29636:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)COC(=O)C5=CC=CO5)[C]4(C)C[CH](O)[CH]23                                                                                            :     10.3363:     11.9100:     15.2736:     -3.3636:      0.0004:    YES   
*:          29642:O=C(OCCN(CCOC(=O)C1=CC=CC=C1)CCC2CCCCC2)C3=CC=CC=C3                                                                                                                          :      6.7409:     10.3390:     11.2988:     -0.9598:      0.0001:    YES   
*:          29643:CCOC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                           :     12.3816:     20.8860:     17.5348:      3.3512:      0.0002:    YES   
*:          29668:COC(=O)C=C1CC[CH]2[CH]3CC=C4C=C(CC[C]4(C)[CH]3C(=O)C[C]12C)N5CCCC5                                                                                                           :      4.8488:      9.7380:      9.2070:      0.5310:      0.0003:    YES   
*:          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   
*:          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   
*:          29766:CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC                                                                                                                                         :      4.2958:      8.3030:      8.5956:     -0.2926:      0.0000:    YES   
*:          29775:OC1(C2=C(C=CC=C2)C3=CC=CC=C13)C4=C5C=CC=CC5=C6C=CC=CC6=C4                                                                                                                    :      5.1379:     11.3270:      9.5266:      1.8004:      0.0003:    YES   
*:          29794:O=C1C2=CC=CC=C2C3=C1C=C(C=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5                                                                                                                     :      5.5961:     10.1540:     10.0331:      0.1209:      0.0002:    YES   
*:          29813:CC1=CC=C(N[CH](C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1                                                                                                                 :      7.1385:     12.9280:     11.7384:      1.1896:      0.0001:    YES   
*:          29836:C1CCN(CC1)CCOC2=CC=C(CC3C4=C(C=CC=C4)C5=CC=CC=C35)C=C2                                                                                                                       :      4.6528:      9.1430:      8.9903:      0.1527:      0.0002:    YES   
*:          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   
*:          29869:CCCCN(C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1)CC4=CC=CC=C4                                                                                                                         :      6.6261:     11.6020:     11.1719:      0.4301:      0.0001:    YES   
*:          29903:CC(C)(C1=CC=CC=C1)C2=CC(=C(O)C(=C2)CN3CCCCC3)CN4CCCCC4                                                                                                                       :      9.0730:     13.5510:     13.8770:     -0.3260:      0.0001:    YES   
*:          29907:CCCCCC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                    :      7.7764:     12.6950:     12.4435:      0.2515:      0.0002:    YES   
*:          29916:CCCCCCCC(CCCCCCCC1=CC(=CC=C1)O)C2=CC=C(O)C=C2                                                                                                                                :      4.0086:      9.5620:      8.2781:      1.2839:      0.0000:    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   
*:          29948:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C                                                                                          :      4.5424:      8.8120:      8.8683:     -0.0563:      0.0004:    YES   
*:          29971:COC1=CC2=C(C=C1)N(CCCCCCCN(CCC(C)C)CCC(C)C)CCC2                                                                                                                              :      3.2057:      7.0670:      7.3906:     -0.3236:      0.0000:    YES   
*:          29979:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4[CH](O)CCC[C]4(C)[CH]3CC[C]12C                                                                                                  :      2.7230:      5.2300:      6.8569:     -1.6269:      0.0002:    YES   
*:          30003:NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O                                                                                                     :     14.7184:     21.8890:     20.1181:      1.7709:      0.0003:    YES   
*:          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   
*:          30059:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(NS(=O)(=O)C4=CC=C(NC(C)=O)C=C4)C=C3                                                                              :     20.9504:     24.0140:     27.0078:     -2.9938:      0.0003:    YES   
*:          30074:O=S1(=O)CCN(CC1)C2=C(CC(C3=CNC4=C3C=CC=C4)C5=CNC6=C5C=CC=C6)C=CC=C2                                                                                                          :     13.1468:     17.9590:     18.3808:     -0.4218:      0.0003:    YES   
*:          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   
*:          30114:C(CCCCC[N+]1=CC2=CC=CC=C2C=C1)CCCC[N+]3=CC4=C(C=CC=C4)C=C3                                                                                                                   :     15.2163:     13.4260:     20.6686:     -7.2426:      0.0001:    YES   
*:          30148:CCCCCN(CCCCC)C[CH](OC(C)=O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                         :      4.7971:      8.0800:      9.1498:     -1.0698:      0.0001:    YES   
*:          30159:CC(C)(C)C1=C(O)C(=CC(=C1)C2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C                                                                                                         :      4.5744:      9.7010:      8.9037:      0.7973:      0.0001:    YES   
*:          30170:OCC[N+]1(CCC(CC1)C2CC[N+](CCO)(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4                                                                                                                 :     16.2061:     25.6900:     21.7629:      3.9271:      0.0001:    YES   
*:          30206:CCCCCCCCN(CCCCCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                :      4.4762:     10.0300:      8.7951:      1.2349:      0.0001:    YES   
*:          30214:CO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3C[CH](O)[C]2(O)C1)[CH](C)CCCC(C)C                                                                                             :      3.2140:      7.1620:      7.3997:     -0.2377:      0.0002:    YES   
*:          30249:COC1=CC=C(C=C1)C2(C3=CC=C(OC)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=C(OC)C=C5                                                                                                         :      7.8089:     11.9750:     12.4795:     -0.5045:      0.0002:    YES   
*:          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   
*:          30311:CCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=C(CCCC)C=C2                                                                                                                :      7.8399:     18.0670:     12.5137:      5.5533:      0.0001:    YES   
*:          30313:CCN(CC)CCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(OCCCN(CC)CC)C=C2                                                                                                                      :      5.7966:     11.1540:     10.2548:      0.8992:      0.0001:    YES   
*:          30347:CCCC[CH](CC)CC[CH](CC(C)C)NC(=S)N[CH](CC[CH](CC)CCCC)CC(C)C                                                                                                                  :     -1.3976:      2.9210:      2.3014:      0.6196:      0.0001:    YES   
*:          30358:NC1=CC2=C(C=C1)N=C3C=C(NC4=CC=CC=C4)C(C=C3N2C5=CC=CC=C5)=NC6=CC=CC=C6                                                                                                        :     13.6371:     14.4810:     18.9228:     -4.4418:      0.0003:    YES   
*:          30396:COC1=CC=C(C[CH](N=CC2=CC=C(OC)C=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                             :     21.4680:     29.7400:     27.5801:      2.1599:      0.0004:    YES   
*:          30404:CC(=O)OC=C(C)[CH]1CC[CH]2[C]1(C)CC=C3[C]4(C)CC[CH](C[C]45C=C[C]23[CH]6[CH]5C(=O)OC6=O)OC(C)=O                                                                                :      9.1807:      8.3170:     13.9961:     -5.6791:      1.0004:          No
*:          30413:CCN(CC)CCN(C)C[CH](N(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                            :      8.7385:     16.6640:     13.5072:      3.1568:      0.0001:    YES   
*:          30432:CC(C)(C)C1=C(O)C(=CC(=C1)C=CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C                                                                                                      :      4.5616:     10.2250:      8.8895:      1.3355:      0.0001:    YES   
*:          30492:CC(=O)OC1=CC=C(C=C1OC(C)=O)C2=COC3=C4C=CC(C)(C)OC4=C(CC=C(C)C)C(=C3C2=O)OC(C)=O                                                                                              :     11.5616:     14.2060:     16.6283:     -2.4223:      0.0001:    YES   
*:          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   
*:          30528:CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC                                                                                                                                          :     -3.1586:      0.8600:      0.3546:      0.5054:      0.0000:    YES   
*:          30539:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C5C=CC=C(C5=C(NC6=CC=CC=C6)C=C4)S(O)(=O)=O                                                                              :     20.6350:     25.7880:     26.6592:     -0.8712:      0.0004:    YES   
*:          30563:CC1=CC=C(C=C1)S(=O)(=O)C[CH]2[CH](CS(=O)(=O)C3=CC=C(C)C=C3)C4C5=C(C=CC=C5)C2C6=C4C=CC=C6                                                                                     :      9.4131:     13.0320:     14.2530:     -1.2210:      0.0003:    YES   
*:          30580:CC(C)(C)C1=C2CN(COC2=C(C3=C1OCN(CC4=CC=CC=C4)C3)C(C)(C)C)CC5=CC=CC=C5                                                                                                        :      8.1640:     10.9670:     12.8721:     -1.9051:      0.0002:    YES   
*:          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   
*:          30652:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCCCC(O)=O                                                                                           :      2.9472:      6.7240:      7.1048:     -0.3808:      0.0002:    YES   
*:          30675:NC1=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(N)C=C5)S(O)(=O)=O)S(O)(=O)=O                                                                      :     24.1589:     30.6220:     30.5549:      0.0671:      0.0004:    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   
*:          30709:CC(=O)C1=C(C)C2=CC3=NC(=CC4=C(CCC(O)=O)C(=C(N4)C=C5N=C(C=C1N2)C(=C5C(C)=O)C)C)C(=C3C)CCC(O)=O                                                                                :     17.7524:     27.0480:     23.4723:      3.5757:      0.0004:    YES   
*:          30750:CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC                                                                                                                                   :      1.7147:      8.8890:      5.7422:      3.1468:      0.0000:    YES   
*:          30759:CC1=CC(=CC=C1N=NC2=CC3=C(C=CC=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)NC(=O)NC4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)C                                            :     37.3745:     42.3400:     45.1652:     -2.8252:      0.0005:    YES   
*:          30794:C1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3)C(=C2C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                   :      5.6462:      8.0530:     10.0886:     -2.0356:      0.0003:    YES   
*:          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   
*:          30877:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4C=C)C)C(=C3C=C)C                                                                                    :     13.7580:     14.8420:     19.0564:     -4.2144:      0.0003:    YES   
*:          30878:CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C4C=CC=CC4=C(NC5=CC=C(C)C=C5)C=C3                                                                                          :     14.0192:     19.1010:     19.3452:     -0.2442:      0.0003:    YES   
*:          30881:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4CC)C)C(=C3CC)C                                                                                      :     13.1995:     14.4080:     18.4390:     -4.0310:      0.0003:    YES   
*:          30899:COC1=CC2=C(C=C1OC)[CH](NCC2)[CH](CCCCC[CH](CCC(C)C)[CH]3NCCC4=C3C=C(OC)C(=C4)OC)CCC(C)C                                                                                      :      8.3399:     13.9360:     13.0665:      0.8695:      0.0002:    YES   
*:          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   
*:          30968:CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[CH]4O[CH]5CC(=O)[CH](C)O[CH]5O[CH]4[CH](C)O3)[CH](C)O2)N(C)C)C6=C(O)C7=C(C=C6[CH]1C(=O)OC)C(=O)C8=C(O)C=CC(=C8C7=O)O                 :     31.8939:     37.6480:     39.1062:     -1.4582:      1.0012:          No

The number of outliers is 4
