This file contains prediction for the invisible validation set

Data taken from file #ValidationSet6.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           =    1797
r2          =    0.8105
r02         =    0.7733
rr02        =    0.8105
(r2-r02)/r2 =    0.0459 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9662 should be 0.85 <  k < 1.15
kk          =    0.9985 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6543 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1797
r2          =    0.8105
r02         =    0.8105
rr02        =    0.7733
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0459 should be < 0.1
k           =    0.9985 should be 0.85 <  k < 1.15
kk          =    0.9662 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8086 should be > 0.5

Average Rm2 = 0.7314 should be larger 0.5
Delta Rm2 = 0.1543 should be lower 0.2

IIC(validation)             =   0.8452
CII(validation)             =   0.8876
RMSE(validation)            =   2.1300
MAE(validation)             =   1.6405
CCC(validation)             =   0.8952
Y-randomization(validation) =   0.0006

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


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                                    :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:             20:NC(=N)NN=O                                                                                                                                                                                                                :      5.9501:     11.5390:     10.4246:      1.1144:      0.0000:    YES   
*:             40:NNC(NN)=NN                                                                                                                                                                                                                :      9.6954:     17.7700:     14.5651:      3.2049:      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   
*:             74:N=C1NNC(=N)S1                                                                                                                                                                                                             :      5.4257:     12.6540:      9.8447:      2.8093:      0.0001:    YES   
*:             83:OS(=O)(=O)C=C                                                                                                                                                                                                             :      3.6454:      7.4520:      7.8766:     -0.4246:      0.0000:    YES   
*:             91:CC(=O)NO                                                                                                                                                                                                                  :      4.2063:     10.6500:      8.4967:      2.1533:      0.0001:    YES   
*:            116:NCC(=O)NO                                                                                                                                                                                                                 :      6.0870:     13.3370:     10.5758:      2.7612:      0.0001:    YES   
*:            162:NCCOS(O)(=O)=O                                                                                                                                                                                                            :      6.8121:     11.9550:     11.3775:      0.5775:      0.0000:    YES   
*:            170:CNC(=N)NN(O)O                                                                                                                                                                                                             :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            189:O=C1OC=CO1                                                                                                                                                                                                                :      1.8666:      1.9630:      5.9101:     -3.9471:      0.0000:    YES   
*:            225:NC1=NC(=NC(=N1)O)O                                                                                                                                                                                                        :     10.1025:     13.7850:     15.0151:     -1.2301:      0.0000:    YES   
*:            226:NC1=NC(=NC(=N1)S)S                                                                                                                                                                                                        :      5.9001:      4.6680:     10.3693:     -5.7013:      0.0001:    YES   
*:            238:OC(=O)CC(O)=O                                                                                                                                                                                                             :      4.6953:     11.3900:      9.0373:      2.3527:      0.0000:    YES   
*:            297:CCC1=NN=NN1                                                                                                                                                                                                               :      3.6619:      6.0480:      7.8948:     -1.8468:      0.0000:    YES   
*:            301:NC(=O)NC(=O)NC(N)=O                                                                                                                                                                                                       :     11.8131:     17.9100:     16.9062:      1.0038:      0.0000:    YES   
*:            312:CCOC(S)=S                                                                                                                                                                                                                 :     -0.7649:      4.5850:      3.0009:      1.5841:      0.0000:    YES   
*:            331:OC(=O)CCS(O)(=O)=O                                                                                                                                                                                                        :      6.6563:     12.9070:     11.2053:      1.7017:      0.0000:    YES   
*:            334:SCC=C                                                                                                                                                                                                                     :      0.5369:      2.4650:      4.4400:     -1.9750:      0.0000:    YES   
*:            362:CC(=O)NCS(O)(=O)=O                                                                                                                                                                                                        :      8.4407:     11.7080:     13.1779:     -1.4699:      0.0000:    YES   
*:            376:CCN(N=O)C(N)=O                                                                                                                                                                                                            :      6.8495:      9.8790:     11.4189:     -1.5399:      0.0000:    YES   
*:            385:NC(=O)NCCS                                                                                                                                                                                                                :      5.9494:     10.4240:     10.4238:      0.0002:      0.0000:    YES   
*:            393:CNC(=S)NC                                                                                                                                                                                                                 :      4.0340:      6.1190:      8.3062:     -2.1872:      0.0000:    YES   
*:            395:NNC(=O)CC(=O)NN                                                                                                                                                                                                           :      9.0683:     16.3280:     13.8718:      2.4562:      0.0000:    YES   
*:            435:NCCSC(N)=N                                                                                                                                                                                                                :      5.2300:     12.4800:      9.6284:      2.8516:      0.0000:    YES   
*:            453:CCN(CC)[N+]([O-])=O                                                                                                                                                                                                       :      2.9985:      5.2490:      7.1614:     -1.9124:      0.0000:    YES   
*:            457:C[CH](CO)OC(=O)NN                                                                                                                                                                                                         :      6.9727:     13.9710:     11.5551:      2.4159:      0.0000:    YES   
*:            460:ONC(=N)CCC(=N)NO                                                                                                                                                                                                          :      8.3924:     17.1810:     13.1246:      4.0564:      0.0001:    YES   
*:            473:CC(C)(C)O                                                                                                                                                                                                                 :      1.3146:      5.0000:      5.2998:     -0.2998:      0.0000:    YES   
*:            482:CCOCCO                                                                                                                                                                                                                    :      0.8741:      7.2550:      4.8128:      2.4422:      0.0000:    YES   
*:            508:CC(CS)CS                                                                                                                                                                                                                  :      0.5776:      3.6640:      4.4851:     -0.8211:      0.0000:    YES   
*:            513:CSSC(SSC)SSC                                                                                                                                                                                                              :      1.9811:      6.4830:      6.0367:      0.4463:      0.0001:    YES   
*:            523:CC[CH](N)CO                                                                                                                                                                                                               :      2.2690:      9.1880:      6.3549:      2.8331:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                                    :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            581:O=NC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                     :      9.8542:     14.1510:     14.7406:     -0.5896:      0.0000:    YES   
*:            584:OC1=C2N=NNC2=NC=N1                                                                                                                                                                                                        :      7.2202:     14.0820:     11.8286:      2.2534:      0.0001:    YES   
*:            594:O=C1CC=NC(=S)N1                                                                                                                                                                                                           :      1.9310:      6.8420:      5.9813:      0.8607:      0.0000:    YES   
*:            612:O=C1CC(=O)NC(=O)N1                                                                                                                                                                                                        :      6.6389:     12.9360:     11.1860:      1.7500:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                                                              :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            701:NC1=CC(=NC=N1)S                                                                                                                                                                                                           :      4.5397:      8.4100:      8.8653:     -0.4553:      0.0000:    YES   
*:            715:CC1=NNC(=O)C1                                                                                                                                                                                                             :      4.2433:      7.7570:      8.5376:     -0.7806:      0.0000:    YES   
*:            722:C[CH]1SC(=N)NC1=O                                                                                                                                                                                                         :      5.0168:     11.4600:      9.3928:      2.0672:      0.0000:    YES   
*:            730:OC1=C2CSC[N+]2=NO1                                                                                                                                                                                                        :     11.3677:     15.6990:     16.4138:     -0.7148:      0.0001:    YES   
*:            733:CC(C)(O[N+]([O-])=O)C#N                                                                                                                                                                                                   :      5.5951:      6.8390:     10.0320:     -3.1930:      0.0001:    YES   
*:            743:NC1=CN=C(N)N=C1                                                                                                                                                                                                           :      6.6184:      8.8890:     11.1634:     -2.2744:      0.0000:    YES   
*:            753:O=C1NC2NC(=O)NC2N1                                                                                                                                                                                                        :      9.8195:     15.4110:     14.7023:      0.7087:      0.0001:    YES   
*:            759:NNC1=NC(=NC=C1)S                                                                                                                                                                                                          :      7.2099:     10.7900:     11.8173:     -1.0273:      0.0000:    YES   
*:            776:O=C1CCCO1                                                                                                                                                                                                                 :      0.6944:      3.9870:      4.6142:     -0.6272:      0.0000:    YES   
*:            780:CC(=O)C(C)=O                                                                                                                                                                                                              :      1.2459:      6.7060:      5.2239:      1.4821:      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   
*:            836:O=C1CSCCN1                                                                                                                                                                                                                :      2.9736:      9.9360:      7.1340:      2.8020:      0.0000:    YES   
*:            844:N[CH]1CCOC1=O                                                                                                                                                                                                             :      2.0198:      6.6760:      6.0795:      0.5965:      0.0000:    YES   
*:            849:CC(=O)NCC(O)=O                                                                                                                                                                                                            :      6.3337:     11.4390:     10.8486:      0.5904:      0.0000:    YES   
*:            851:CCOC(=O)C(N)=O                                                                                                                                                                                                            :      4.0181:      9.6800:      8.2887:      1.3913:      0.0000:    YES   
*:            856:CN1CC(=O)NC1=N                                                                                                                                                                                                            :      6.4062:     11.6160:     10.9288:      0.6872:      0.0000:    YES   
*:            890:CCC(=O)NC(N)=O                                                                                                                                                                                                            :      5.9752:      9.8450:     10.4523:     -0.6073:      0.0000:    YES   
*:            927:NC(=S)NN=CC=NNC(N)=S                                                                                                                                                                                                      :      7.4965:     11.4920:     12.1341:     -0.6421:      0.0001:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                                                                :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:            993:CCOC(=O)CN                                                                                                                                                                                                                :      3.2554:      6.3210:      7.4455:     -1.1245:      0.0000:    YES   
*:           1002:CN(C)CC(O)=O                                                                                                                                                                                                              :      5.0115:      8.2660:      9.3868:     -1.1208:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                                                                                                          :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1045:CN1CSCSC1                                                                                                                                                                                                                 :      3.5850:      3.5200:      7.8098:     -4.2898:      0.0000:    YES   
*:           1048:OC1CNC(=N)NC1                                                                                                                                                                                                             :      6.8615:     14.6180:     11.4321:      3.1859:      0.0000:    YES   
*:           1053:NC(=S)NN=C[CH](O)CO                                                                                                                                                                                                       :      6.2488:     12.0020:     10.7547:      1.2473:      0.0000:    YES   
*:           1058:CC(C)N1N=NNC1=N                                                                                                                                                                                                           :      5.6203:      9.8040:     10.0599:     -0.2559:      0.0000:    YES   
*:           1069:OCCN1CCNC1=S                                                                                                                                                                                                              :      4.6417:     10.4460:      8.9780:      1.4680:      0.0000:    YES   
*:           1097:CNS(=O)(=O)C1=C(N)N=CN1C                                                                                                                                                                                                  :      8.7790:     11.3120:     13.5520:     -2.2400:      0.0001:    YES   
*:           1124:CCCCOC=O                                                                                                                                                                                                                  :      0.3978:      3.2500:      4.2863:     -1.0363:      0.0000:    YES   
*:           1156:CC(=O)OC[CH](O)CO                                                                                                                                                                                                         :      5.3105:      9.3840:      9.7174:     -0.3334:      0.0000:    YES   
*:           1165:NCC1CCC1                                                                                                                                                                                                                  :      1.2494:      4.9830:      5.2278:     -0.2448:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                               :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1248:NCCN1CCNC1=O                                                                                                                                                                                                              :      7.2476:     12.6330:     11.8589:      0.7741:      0.0000:    YES   
*:           1255:COC(=O)NCCSC(N)=N                                                                                                                                                                                                         :      7.4588:     14.4200:     12.0924:      2.3276:      0.0000:    YES   
*:           1271:CCOC(=N)N(C)C                                                                                                                                                                                                             :      3.2117:      7.7700:      7.3972:      0.3728:      0.0000:    YES   
*:           1285:CN(C)C(=S)SCCN                                                                                                                                                                                                            :      3.1756:      7.7990:      7.3573:      0.4417:      0.0000:    YES   
*:           1312:OCCSCSCCO                                                                                                                                                                                                                 :      2.9891:     10.7030:      7.1510:      3.5520:      0.0000:    YES   
*:           1323:CCS(=O)(=O)CS(=O)(=O)CC                                                                                                                                                                                                   :      5.8241:      9.0310:     10.2852:     -1.2542:      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   
*:           1364:CC(C)NC(=N)NC(N)=N                                                                                                                                                                                                        :      8.1728:     15.2130:     12.8818:      2.3312:      0.0000:    YES   
*:           1374:CC(C)CNC(=N)NN(O)O                                                                                                                                                                                                        :     11.4934:     17.6970:     16.5529:      1.1441:      0.0000:    YES   
*:           1400:OC1=C(C=NC=C1)[N+]([O-])=O                                                                                                                                                                                                :      3.8567:      8.0390:      8.1102:     -0.0712:      0.0000:    YES   
*:           1404:OC(=O)C1=CC(=NC(=N1)S)O                                                                                                                                                                                                   :      6.2401:     13.6360:     10.7451:      2.8909:      0.0000:    YES   
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                                                                                                          :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1489:OC(=O)CN1C(=O)CSC1=S                                                                                                                                                                                                      :      5.3004:     11.0710:      9.7062:      1.3648:      0.0001:    YES   
*:           1490:OCC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                 :      4.1183:      9.0680:      8.3994:      0.6686:      0.0000:    YES   
*:           1498:ONC(=O)C1=CN=CC=N1                                                                                                                                                                                                        :      6.6618:     14.6200:     11.2114:      3.4086:      0.0001:    YES   
*:           1519:NC1=NC(=C2C=NNC2=N1)O                                                                                                                                                                                                     :     10.2151:     13.5930:     15.1397:     -1.5467:      0.0001:    YES   
*:           1544:CC1=NC(=NC=C1)O                                                                                                                                                                                                           :      5.1109:      9.4750:      9.4967:     -0.0217:      0.0000:    YES   
*:           1550:NNC(=O)C1=CC=CS1                                                                                                                                                                                                          :      5.9425:     11.2980:     10.4161:      0.8819:      0.0000:    YES   
*:           1561:CC1=CC(=NC(=N1)O)O                                                                                                                                                                                                        :      6.7488:     13.4570:     11.3075:      2.1495:      0.0000:    YES   
*:           1582:CCOC(=O)C(=NO)C#N                                                                                                                                                                                                         :      5.9621:      6.1160:     10.4378:     -4.3218:      0.0001:    YES   
*:           1649:CC(=O)CCC#N                                                                                                                                                                                                               :      2.4982:      7.5640:      6.6084:      0.9556:      0.0001:    YES   
*:           1651:CC(=C)[CH](O)C#N                                                                                                                                                                                                          :      4.0588:      4.8180:      8.3336:     -3.5156:      0.0001:    YES   
*:           1657:CCOC(=O)CC#N                                                                                                                                                                                                              :      3.0886:      7.0150:      7.2610:     -0.2460:      0.0001:    YES   
*:           1676:CC1=NC(=CS1)C                                                                                                                                                                                                             :      2.7788:      5.3310:      6.9186:     -1.5876:      0.0000:    YES   
*:           1689:CC1=CC(=NC(=N1)O)N                                                                                                                                                                                                        :      6.5259:     12.9280:     11.0611:      1.8669:      0.0000:    YES   
*:           1700:CC1=C(N)C(=NC(=N1)O)O                                                                                                                                                                                                     :      8.8722:     16.9100:     13.6550:      3.2550:      0.0000:    YES   
*:           1722:N#CN1CCCC1                                                                                                                                                                                                                :      3.2105:      3.9070:      7.3958:     -3.4888:      0.0001:    YES   
*:           1730:C[CH]1CC(=O)NC(=S)N1                                                                                                                                                                                                      :      3.5649:      9.1820:      7.7876:      1.3944:      0.0000:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                           :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    YES   
*:           1737:CC(=CC(N)=O)C(N)=O                                                                                                                                                                                                        :      5.7716:     11.8540:     10.2271:      1.6269:      0.0000:    YES   
*:           1738:C[CH]1CC(=O)NC(=O)N1                                                                                                                                                                                                      :      5.9218:      9.8570:     10.3933:     -0.5363:      0.0000:    YES   
*:           1749:C[CH]1CNC(=S)SSC(=S)N1                                                                                                                                                                                                    :      2.2400:      5.4880:      6.3229:     -0.8349:      0.0001:    YES   
*:           1780:CC(C)=CC(O)=O                                                                                                                                                                                                             :      2.6844:      6.1490:      6.8142:     -0.6652:      0.0000:    YES   
*:           1793:CCOC(=O)C=C                                                                                                                                                                                                               :      1.5080:      3.9100:      5.5136:     -1.6036:      0.0000:    YES   
*:           1805:CC1=CCS(=O)(=O)C1                                                                                                                                                                                                         :      3.1382:      5.1750:      7.3158:     -2.1408:      0.0000:    YES   
*:           1814:CC(C)(C(O)=O)C(O)=O                                                                                                                                                                                                       :      6.2363:     11.1440:     10.7410:      0.4030:      0.0000:    YES   
*:           1828:N[CH]1CCCC1=O                                                                                                                                                                                                             :      1.2835:      7.1020:      5.2654:      1.8366:      0.0000:    YES   
*:           1834:CC[C](C)(O)C#N                                                                                                                                                                                                            :      3.5719:      4.7620:      7.7953:     -3.0333:      0.0001:    YES   
*:           1848:CC[CH]1COC(=O)N1                                                                                                                                                                                                          :      2.7010:      7.1710:      6.8325:      0.3385:      0.0000:    YES   
*:           1857:NCC(=O)CCC(O)=O                                                                                                                                                                                                           :      5.5209:     12.0000:      9.9500:      2.0500:      0.0000:    YES   
*:           1884:NC(=O)CC(=N)CC(N)=O                                                                                                                                                                                                       :      6.2857:     12.8480:     10.7956:      2.0524:      0.0000:    YES   
*:           1911:C=CCN(CC=C)N=O                                                                                                                                                                                                            :      3.5243:      5.4500:      7.7427:     -2.2927:      0.0000:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                                                                                                         :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           1934:CN(C)C1=NC(=CC(=N1)O)N                                                                                                                                                                                                    :      8.8688:     11.2180:     13.6513:     -2.4333:      0.0000:    YES   
*:           1935:NC(=O)C1=C(N)N(CCO)N=C1                                                                                                                                                                                                   :      9.8187:     18.2560:     14.7013:      3.5547:      0.0000:    YES   
*:           1958:CC(C)C=CC=O                                                                                                                                                                                                               :     -0.1178:      4.0050:      3.7163:      0.2887:      0.0000:    YES   
*:           1977:CCC(=O)C(=O)CC                                                                                                                                                                                                            :      1.7561:      6.4580:      5.7879:      0.6701:      0.0000:    YES   
*:           2024:CCOC(=O)C(=O)OCC                                                                                                                                                                                                          :      3.9118:      5.3620:      8.1711:     -2.8091:      0.0000:    YES   
*:           2058:O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O                                                                                                                                                                                  :     15.1251:     12.5090:     20.5678:     -8.0588:      0.0001:    YES   
*:           2061:C=CCSSCC=C                                                                                                                                                                                                                :      0.9732:      2.6800:      4.9224:     -2.2424:      0.0000:    YES   
*:           2062:CCCCCC#N                                                                                                                                                                                                                  :      1.0884:      4.0230:      5.0498:     -1.0268:      0.0000:    YES   
*:           2116:CC(C)(S)[CH](NC=O)C(O)=O                                                                                                                                                                                                  :      6.0497:     12.3830:     10.5346:      1.8484:      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   
*:           2162:CC=CC(C)C                                                                                                                                                                                                                 :     -0.5506:      0.3740:      3.2378:     -2.8638:      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   
*:           2196:[O-][N+](=O)CCCCCC[N+]([O-])=O                                                                                                                                                                                            :      1.8657:      7.0030:      5.9091:      1.0939:      0.0000:    YES   
*:           2211:CN1CCN(CC1)C(S)=S                                                                                                                                                                                                         :      3.1819:      6.9470:      7.3642:     -0.4172:      0.0001:    YES   
*:           2213:C[CH]1CNCCN1C(S)=S                                                                                                                                                                                                        :      3.3625:      7.1660:      7.5638:     -0.3978:      0.0001:    YES   
*:           2222:C1N2CN3CN1CN(C2)C3                                                                                                                                                                                                        :      9.1779:      0.7880:     13.9930:    -13.2050:      0.0001:    YES   
*:           2229:CC(C)CC(C)=O                                                                                                                                                                                                              :     -0.3684:      3.9360:      3.4393:      0.4967:      0.0000:    YES   
*:           2244:CCSCCOC=C                                                                                                                                                                                                                 :      1.1424:      3.9670:      5.1094:     -1.1424:      0.0000:    YES   
*:           2275:CCC(C)(C)C(O)=O                                                                                                                                                                                                           :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                                                                                             :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           2309:C[CH]1CC(C)(C)S(=O)(=O)O1                                                                                                                                                                                                 :      3.5672:      5.2580:      7.7902:     -2.5322:      0.0000:    YES   
*:           2313:CC(C)(CO)[CH](O)C(O)=O                                                                                                                                                                                                    :      6.3680:      8.0130:     10.8865:     -2.8735:      0.0000:    YES   
*:           2340:CC(C)CSC(C)=S                                                                                                                                                                                                             :     -0.8125:      2.8070:      2.9483:     -0.1413:      0.0000:    YES   
*:           2349:CCN(CC)C(C)=O                                                                                                                                                                                                             :      2.1790:      7.0220:      6.2555:      0.7665:      0.0000:    YES   
*:           2382:CCN(CC)CC(O)=O                                                                                                                                                                                                            :      4.7194:      8.0200:      9.0639:     -1.0439:      0.0000:    YES   
*:           2393:CCOC(=O)C(C)(C)N                                                                                                                                                                                                          :      2.6536:      6.0750:      6.7802:     -0.7052:      0.0000:    YES   
*:           2394:CCOC(=O)NC(C)C                                                                                                                                                                                                            :      3.5717:      6.6930:      7.7951:     -1.1021:      0.0000:    YES   
*:           2414:CC[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                              :      2.6170:      8.1970:      6.7396:      1.4574:      0.0000:    YES   
*:           2427:N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                                       :      9.4492:     15.2640:     14.2929:      0.9711:      0.0001:    YES   
*:           2483:CCN(CC)CC(N)=O                                                                                                                                                                                                            :      4.3609:      9.7100:      8.6677:      1.0423:      0.0000:    YES   
*:           2494:NNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                     :     14.9409:     16.3930:     20.3641:     -3.9711:      0.0001:    YES   
*:           2496:CCCCCSC(N)=N                                                                                                                                                                                                              :      2.9112:      8.1230:      7.0649:      1.0581:      0.0000:    YES   
*:           2508:CN(N=O)S(=O)(=O)CCCCS(=O)(=O)N(C)N=O                                                                                                                                                                                      :     13.0695:     10.9790:     18.2952:     -7.3162:      0.0001:    YES   
*:           2542:CC(C)OC[CH](O)CO                                                                                                                                                                                                          :      3.8422:      8.4460:      8.0942:      0.3518:      0.0000:    YES   
*:           2578:CCCCNCCO                                                                                                                                                                                                                  :      2.9046:      8.7240:      7.0577:      1.6663:      0.0000:    YES   
*:           2583:CC(C)[CH](O)[CH](C)N                                                                                                                                                                                                      :      3.1778:      8.9430:      7.3596:      1.5834:      0.0000:    YES   
*:           2614:NCCCCCCN                                                                                                                                                                                                                  :      2.9899:      8.4930:      7.1520:      1.3410:      0.0000:    YES   
*:           2616:CCN(CC)CCN                                                                                                                                                                                                                :      3.5982:      8.0560:      7.8245:      0.2315:      0.0000:    YES   
*:           2631:ON(O)NC(=N)NCCN1CCN=C1NN(O)O                                                                                                                                                                                              :     22.4751:     34.5470:     28.6935:      5.8535:      0.0001:    YES   
*:           2662:OC1=CC(=O)C(=CC1=O)O                                                                                                                                                                                                      :      5.7458:      5.7280:     10.1986:     -4.4706:      0.0000:    YES   
*:           2683:OC1=CC(=C(C=C1)N=O)O                                                                                                                                                                                                      :      5.3580:     12.2150:      9.7700:      2.4450:      0.0000:    YES   
*:           2697:COC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                            :      5.0633:      6.8630:      9.4441:     -2.5811:      0.0000:    YES   
*:           2718:COC(=O)C1=C(C(=NC(=N1)O)O)[N+]([O-])=O                                                                                                                                                                                    :     10.1895:     14.5950:     15.1113:     -0.5163:      0.0001:    YES   
*:           2731:NC(=O)C1=CC=CN=C1                                                                                                                                                                                                         :      4.6513:     11.5380:      8.9886:      2.5494:      0.0000:    YES   
*:           2762:CC1=CC(=CC=[N+]1[O-])[N+]([O-])=O                                                                                                                                                                                         :      2.3011:     12.5130:      6.3905:      6.1225:      0.0001:    YES   
*:           2773:OC(=O)CC1=C(NC=N1)C(O)=O                                                                                                                                                                                                  :      8.3244:     15.2080:     13.0494:      2.1586:      0.0000:    YES   
*:           2789:CC1=NC2=CN=CN=C2N1                                                                                                                                                                                                        :      6.1579:      9.6600:     10.6543:     -0.9943:      0.0000:    YES   
*:           2831:NC(=O)NN=CC1=CC=C(S1)[N+]([O-])=O                                                                                                                                                                                         :      7.8121:     12.7720:     12.4831:      0.2889:      0.0001:    YES   
*:           2843:CNC1=C2N=CSC2=NC=N1                                                                                                                                                                                                       :      7.2021:     12.8040:     11.8086:      0.9954:      0.0001:    YES   
*:           2850:CSC1=NC2=CN=CN=C2N1                                                                                                                                                                                                       :      7.2021:     11.2370:     11.8086:     -0.5716:      0.0001:    YES   
*:           2881:OC(=O)C=CC=CC(O)=O                                                                                                                                                                                                        :      4.8157:     11.7670:      9.1705:      2.5965:      0.0000:    YES   
*:           2906:CN1C=CC=CC1=O                                                                                                                                                                                                             :      2.8664:      7.6040:      7.0154:      0.5886:      0.0000:    YES   
*:           2926:NC1=CC(=CC(=C1)O)O                                                                                                                                                                                                        :      7.0526:     13.6860:     11.6434:      2.0426:      0.0000:    YES   
*:           2942:OC(=O)CCC(=O)CSC#N                                                                                                                                                                                                        :      5.4231:     12.5360:      9.8420:      2.6940:      0.0001:    YES   
*:           2975:NC1=CC=C(C=C1N)[N+]([O-])=O                                                                                                                                                                                               :      5.1584:     11.5770:      9.5493:      2.0277:      0.0001:    YES   
*:           3000:NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                      :      5.7341:     11.1570:     10.1857:      0.9713:      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   
*:           3028:CN1C(=N)NC2=C(N=CN2)C1=O                                                                                                                                                                                                  :     10.0914:     16.2400:     15.0028:      1.2372:      0.0001:    YES   
*:           3037:CSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                    :      9.2562:      9.5500:     14.0795:     -4.5295:      0.0001:    YES   
*:           3092:CC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                    :      7.7077:     11.5930:     12.3677:     -0.7747:      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   
*:           3110:CCS(=O)(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                              :      9.8275:     15.4230:     14.7111:      0.7119:      0.0001:    YES   
*:           3195:O[CH](C=O)[CH]1OC(=O)[CH](O)[CH]1O                                                                                                                                                                                        :      7.7850:      6.9510:     12.4530:     -5.5020:      0.0000:    YES   
*:           3208:C=CN1CCCC1=O                                                                                                                                                                                                              :      2.5872:      7.2570:      6.7067:      0.5503:      0.0000:    YES   
*:           3272:CC1=NC(=C(CS)C=N1)N                                                                                                                                                                                                       :      4.2769:     10.3510:      8.5747:      1.7763:      0.0000:    YES   
*:           3287:ON(O)NC(=N)NN=CC1=CC=CO1                                                                                                                                                                                                  :     12.9097:     19.0730:     18.1186:      0.9544:      0.0001:    YES   
*:           3310:C[N+]1=CC=CC=C1C=NO                                                                                                                                                                                                       :      9.1469:     14.0010:     13.9587:      0.0423:      0.0001:    YES   
*:           3315:CC1=NC(=C(CC(N)=O)S1)C                                                                                                                                                                                                    :      5.3543:     12.1070:      9.7658:      2.3412:      0.0000:    YES   
*:           3319:CCOC(=O)C1=CNN=C1C                                                                                                                                                                                                        :      5.0799:      7.4570:      9.4625:     -2.0055:      0.0000:    YES   
*:           3330:NCC1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                                                 :      6.5971:     10.3200:     11.1398:     -0.8198:      0.0000:    YES   
*:           3333:CSC1=C(C)C=NC(=N1)S(C)(=O)=O                                                                                                                                                                                              :      5.0382:      7.4830:      9.4164:     -1.9334:      0.0001:    YES   
*:           3365:NC1=NC(=C2CCCC2=N1)N                                                                                                                                                                                                      :      6.5008:      9.0350:     11.0333:     -1.9983:      0.0001:    YES   
*:           3387:ON(O)NC(=N)NN=CC1=CC=CC=N1                                                                                                                                                                                                :     12.5460:     21.9550:     17.7165:      4.2385:      0.0001:    YES   
*:           3423:C[CH]1C[CH](C(C)=O)C(=O)O1                                                                                                                                                                                                :      2.9912:      7.0380:      7.1533:     -0.1153:      0.0000:    YES   
*:           3431:CCCC(=CC(O)=O)C(O)=O                                                                                                                                                                                                      :      6.1964:     11.4280:     10.6968:      0.7312:      0.0000:    YES   
*:           3453:CC[N+]1=CC=CC=C1                                                                                                                                                                                                          :      6.6993:      9.6990:     11.2527:     -1.5537:      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   
*:           3484:CC(C)[CH]1OC(=O)N(C)C1=O                                                                                                                                                                                                  :      4.2226:      5.6090:      8.5147:     -2.9057:      0.0000:    YES   
*:           3502:CC1=CC(C)(C)SC(=S)N1                                                                                                                                                                                                      :      0.7249:      3.8730:      4.6479:     -0.7749:      0.0001:    YES   
*:           3527:CCCCCC#C                                                                                                                                                                                                                  :     -0.5054:      1.3020:      3.2877:     -1.9857:      0.0000:    YES   
*:           3545:NC(=O)NC1(CCCC1)C(O)=O                                                                                                                                                                                                    :      8.3274:     12.7880:     13.0528:     -0.2648:      0.0000:    YES   
*:           3577:CC(=C)CCC(C)=O                                                                                                                                                                                                            :     -0.1480:      3.8700:      3.6828:      0.1872:      0.0000:    YES   
*:           3579:CC[C](C)(O)C#CC                                                                                                                                                                                                           :      1.8319:      6.0360:      5.8718:      0.1642:      0.0001:    YES   
*:           3580:C1CC[CH]2OC[CH]2C1                                                                                                                                                                                                        :      0.6656:      4.0600:      4.5824:     -0.5224:      0.0000:    YES   
*:           3610:CC(=O)OC[CH]1CCCO1                                                                                                                                                                                                        :      2.5144:      6.5730:      6.6263:     -0.0533:      0.0000:    YES   
*:           3623:CCOC(=O)[CH](C)OC(C)=O                                                                                                                                                                                                    :      2.9395:      5.2830:      7.0963:     -1.8133:      0.0000:    YES   
*:           3641:COC(=O)CC(O)CC(=O)OC                                                                                                                                                                                                      :      6.2476:     10.5700:     10.7535:     -0.1835:      0.0000:    YES   
*:           3654:CC[CH]1CCC(C1)=NO                                                                                                                                                                                                         :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3667:C[CH](O)C(=O)NCC(C)=C                                                                                                                                                                                                     :      5.5454:      7.9790:      9.9771:     -1.9981:      0.0000:    YES   
*:           3695:CCOC(=O)CCC(C)=NO                                                                                                                                                                                                         :      3.0079:      7.4850:      7.1718:      0.3132:      0.0001:    YES   
*:           3700:CC(C[CH]1CCS(=O)(=O)C1)=NO                                                                                                                                                                                                :      4.7447:      9.1660:      9.0920:      0.0740:      0.0001:    YES   
*:           3714:COC(=O)CCSC[CH](N)C(O)=O                                                                                                                                                                                                  :      6.9679:     13.2980:     11.5497:      1.7483:      0.0000:    YES   
*:           3720:NC(=O)NN=C1CCCCC1                                                                                                                                                                                                         :      5.0549:      8.7520:      9.4349:     -0.6829:      0.0000:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                                 :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3768:N[CH](CCC[CH](N)C(O)=O)C(O)=O                                                                                                                                                                                             :      9.1922:     16.2730:     14.0088:      2.2642:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                                                                            :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3806:CCCCCC(=O)OC                                                                                                                                                                                                              :      1.9117:      3.2640:      5.9599:     -2.6959:      0.0000:    YES   
*:           3818:C[CH]1OCOCC1(C)C                                                                                                                                                                                                          :      0.7275:      4.1590:      4.6508:     -0.4918:      0.0000:    YES   
*:           3826:CC(C)SCCCC(O)=O                                                                                                                                                                                                           :      2.5504:      7.7400:      6.6661:      1.0739:      0.0000:    YES   
*:           3828:CCC[CH](C)OCC(O)=O                                                                                                                                                                                                        :      3.4531:      6.8510:      7.6640:     -0.8130:      0.0000:    YES   
*:           3832:CCCCCOC(=O)CO                                                                                                                                                                                                             :      1.6997:      4.0710:      5.7256:     -1.6546:      0.0000:    YES   
*:           3839:CCOS(=O)(=O)C1CCCC1                                                                                                                                                                                                       :      2.4573:      5.1350:      6.5631:     -1.4281:      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   
*:           3896:CCCNC(=O)CCC                                                                                                                                                                                                              :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3899:CC(C)C(=NO)C(C)C                                                                                                                                                                                                          :      1.8392:      4.6160:      5.8798:     -1.2638:      0.0001:    YES   
*:           3913:CCCCNC[CH](O)C=O                                                                                                                                                                                                          :      4.7720:      8.1300:      9.1221:     -0.9921:      0.0000:    YES   
*:           3971:CCC(CC)CNC(N)=O                                                                                                                                                                                                           :      4.5804:      8.4810:      8.9103:     -0.4293:      0.0000:    YES   
*:           3973:C[CH]1CN(CCO)CCN1                                                                                                                                                                                                         :      4.9747:     12.5070:      9.3462:      3.1608:      0.0000:    YES   
*:           3993:CNC(=N)SCCCSC(=N)NC                                                                                                                                                                                                       :      8.3583:     15.1690:     13.0868:      2.0822:      0.0001:    YES   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                                                                           :      1.3678:      4.6310:      5.3587:     -0.7277:      0.0000:    YES   
*:           4008:OCCCCCCCO                                                                                                                                                                                                                 :      0.6087:      6.2680:      4.5194:      1.7486:      0.0000:    YES   
*:           4011:CCCC(C)(CO)CO                                                                                                                                                                                                             :      1.4668:      6.2680:      5.4681:      0.7999:      0.0000:    YES   
*:           4021:CCOC[CH](O)COCCO                                                                                                                                                                                                          :      3.3700:     10.3780:      7.5721:      2.8059:      0.0000:    YES   
*:           4035:CC[CH](C)C[CH](C)N                                                                                                                                                                                                        :      0.2044:      4.3820:      4.0725:      0.3095:      0.0000:    YES   
*:           4045:CCCN(C)C[CH](C)O                                                                                                                                                                                                          :      3.1130:      8.3820:      7.2880:      1.0940:      0.0000:    YES   
*:           4054:CC(=O)SCC[N+](C)(C)C                                                                                                                                                                                                      :      7.4460:     15.5290:     12.0783:      3.4507:      0.0000:    YES   
*:           4066:NCNC1=NC(=NC(=N1)NCN)N(CN)CN                                                                                                                                                                                              :     19.7993:     16.3380:     25.7352:     -9.3972:      0.0001:    YES   
*:           4095:[O-][N+](=O)C1=C(C=C2C=NNC2=C1)[N+]([O-])=O                                                                                                                                                                               :      7.5962:     11.2510:     12.2444:     -0.9934:      0.0001:    YES   
*:           4123:OC1=CC=C(C=C1C=O)[N+]([O-])=O                                                                                                                                                                                             :      3.5135:      8.1590:      7.7308:      0.4282:      0.0000:    YES   
*:           4128:OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                           :      3.7345:      9.3690:      7.9751:      1.3939:      0.0000:    YES   
*:           4147:OC1=C2C=CC=CC2=NN=N1                                                                                                                                                                                                      :      3.8947:     10.9240:      8.1522:      2.7718:      0.0000:    YES   
*:           4153:[O-][N+](=O)C1=C(NC#N)C=CC=C1                                                                                                                                                                                             :      7.0164:      5.8010:     11.6034:     -5.8024:      0.0001:    YES   
*:           4156:[O-][N+](=O)C1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                                                        :      6.1979:     11.3200:     10.6985:      0.6215:      0.0001:    YES   
*:           4165:CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                      :      4.9717:      9.4380:      9.3428:      0.0952:      0.0001:    YES   
*:           4173:N1C=NC2=C1C=CC=C2                                                                                                                                                                                                         :      3.1382:      6.4350:      7.3159:     -0.8809:      0.0000:    YES   
*:           4174:NC1=CC=C(C=C1)C#N                                                                                                                                                                                                         :      4.3722:      7.7350:      8.6802:     -0.9452:      0.0001:    YES   
*:           4195:NC1=CC(=CC=C1C(O)=O)[N+]([O-])=O                                                                                                                                                                                          :      7.2872:     12.8210:     11.9027:      0.9183:      0.0001:    YES   
*:           4268:OC(=O)C1=CC(=C(O)C=C1)O                                                                                                                                                                                                   :      6.9656:     14.9320:     11.5472:      3.3848:      0.0000:    YES   
*:           4273:O[CH]1OCC=C2OC(=O)C=C12                                                                                                                                                                                                   :      4.1194:      9.9710:      8.4007:      1.5703:      0.0001:    YES   
*:           4289:C=CC1=CC=CC=N1                                                                                                                                                                                                            :      0.7090:      5.4410:      4.6304:      0.8106:      0.0000:    YES   
*:           4303:NC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                      :      5.8062:      9.5380:     10.2654:     -0.7274:      0.0000:    YES   
*:           4321:ON=CC1=C(O)C=CC=C1                                                                                                                                                                                                        :      4.7043:     10.4290:      9.0473:      1.3817:      0.0001:    YES   
*:           4346:ONC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                     :      7.1289:     13.1150:     11.7277:      1.3873:      0.0001:    YES   
*:           4363:CCOC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                           :      4.9173:      6.7420:      9.2827:     -2.5407:      0.0000:    YES   
*:           4369:CN1N=NC2=C1C=CC=C2                                                                                                                                                                                                        :      4.4204:      5.5040:      8.7334:     -3.2294:      0.0000:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                 :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4408:NC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                                 :      9.1316:     14.6140:     13.9418:      0.6722:      0.0001:    YES   
*:           4436:CC1=C(C=NC=C1)C(N)=O                                                                                                                                                                                                      :      4.4560:     11.4950:      8.7728:      2.7222:      0.0000:    YES   
*:           4482:COC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                                 :      8.0283:     11.6540:     12.7221:     -1.0681:      0.0000:    YES   
*:           4483:CCOC(=O)C1=CC(=NC(=N1)S)O                                                                                                                                                                                                 :      5.7753:     11.0090:     10.2313:      0.7777:      0.0000:    YES   
*:           4533:CCN1C=NC2=C1N=C(O)N=C2O                                                                                                                                                                                                   :      9.2635:     16.2150:     14.0877:      2.1273:      0.0001:    YES   
*:           4566:CSCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                     :      8.1002:     11.6200:     12.8015:     -1.1815:      0.0001:    YES   
*:           4591:CC(=O)CC1=CC=CO1                                                                                                                                                                                                          :      1.9112:      5.3990:      5.9594:     -0.5604:      0.0000:    YES   
*:           4618:OC(=O)[CH]1CCC1(C(O)=O)C(O)=O                                                                                                                                                                                             :      8.3283:     16.5060:     13.0537:      3.4523:      0.0000:    YES   
*:           4640:NC1=C(CO)C=CC=C1                                                                                                                                                                                                          :      3.5674:     10.1150:      7.7904:      2.3246:      0.0000:    YES   
*:           4642:O=C1CCCC[CH]1C#N                                                                                                                                                                                                          :      1.6362:      7.6740:      5.6553:      2.0187:      0.0001:    YES   
*:           4660:CCOC(=O)N1C=CC=C1                                                                                                                                                                                                         :      3.1056:      4.7170:      7.2799:     -2.5629:      0.0000:    YES   
*:           4664:CCOC(=O)C=C(C)C#N                                                                                                                                                                                                         :      3.0173:      6.3680:      7.1822:     -0.8142:      0.0001:    YES   
*:           4685:CCOC(=O)C1=C(C)C(=O)ON1                                                                                                                                                                                                   :      6.0473:      7.6480:     10.5320:     -2.8840:      0.0001:    YES   
*:           4698:NNC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                     :      7.1869:     14.4850:     11.7918:      2.6932:      0.0000:    YES   
*:           4730:CC(=NNC(N)=S)C1=CC=CS1                                                                                                                                                                                                    :      5.0836:      7.6090:      9.4665:     -1.8575:      0.0001:    YES   
*:           4733:CNC1=C2C=NNC2=NC(=N1)C                                                                                                                                                                                                    :      9.2173:     12.7770:     14.0365:     -1.2595:      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   
*:           4791:O[CH]1CN=C2C=CC=CN2C1                                                                                                                                                                                                     :      4.7550:     10.2270:      9.1033:      1.1237:      0.0000:    YES   
*:           4801:NC(=O)CC1=CC=C(N)C=C1                                                                                                                                                                                                     :      5.3017:     12.4960:      9.7077:      2.7883:      0.0000:    YES   
*:           4813:COC(=O)C1=CC=C(NN)C=C1                                                                                                                                                                                                    :      5.7505:     10.2910:     10.2039:      0.0871:      0.0000:    YES   
*:           4815:CNCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                              :      4.3875:      8.2760:      8.6971:     -0.4211:      0.0000:    YES   
*:           4854:CCOC(=O)C1=C(O)N=C(SC)N=C1                                                                                                                                                                                                :      6.4666:      8.4310:     10.9956:     -2.5646:      0.0000:    YES   
*:           4861:COC(=O)CC1=C(NC(=S)N1)C(=O)OC                                                                                                                                                                                             :      7.6810:      9.9870:     12.3381:     -2.3511:      0.0001:    YES   
*:           4896:OC[CH](O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                              :     10.0167:     15.2750:     14.9203:      0.3547:      0.0001:    YES   
*:           4927:ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                  :     13.5908:     21.4760:     18.8715:      2.6045:      0.0001:    YES   
*:           4931:CC1=C(C)C=C(O)C=C1                                                                                                                                                                                                        :      2.4573:      6.1660:      6.5631:     -0.3971:      0.0000:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                                                                         :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4956:COC1=CC(=CC=C1)OC                                                                                                                                                                                                         :      2.7285:      4.7240:      6.8630:     -2.1390:      0.0000:    YES   
*:           4959:COC1=C(OC)C=CC=C1                                                                                                                                                                                                         :      2.1311:      4.7240:      6.2025:     -1.4785:      0.0000:    YES   
*:           4965:CC1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                                                                                  :      2.3885:      5.8600:      6.4871:     -0.6271:      0.0000:    YES   
*:           5014:N#C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                   :      1.2731:      4.4880:      5.2540:     -0.7660:      0.0001:    YES   
*:           5039:NC1=C(SCCO)C=CC=C1                                                                                                                                                                                                        :      3.9459:     11.5700:      8.2088:      3.3612:      0.0000:    YES   
*:           5041:CC1=C(O)C(=C(CS)C=N1)CS                                                                                                                                                                                                   :      4.3615:     11.9070:      8.6683:      3.2387:      0.0000:    YES   
*:           5044:COC1=CC(=C(OC)C=C1)N                                                                                                                                                                                                      :      4.1852:      8.1770:      8.4733:     -0.2963:      0.0000:    YES   
*:           5059:CCCOC(=O)N1C=CC=C1                                                                                                                                                                                                        :      2.9596:      4.5930:      7.1184:     -2.5254:      0.0000:    YES   
*:           5080:CN(CC(O)=O)CC1=CC=CO1                                                                                                                                                                                                     :      6.7945:      9.3600:     11.3580:     -1.9980:      0.0000:    YES   
*:           5085:CN(C)C1=CC=CC(=C1)S(O)(=O)=O                                                                                                                                                                                              :      7.5049:     10.3980:     12.1434:     -1.7454:      0.0000:    YES   
*:           5119:CCOC(=O)C1=C(N)N=C(SC)N=C1                                                                                                                                                                                                :      6.1082:     11.0000:     10.5993:      0.4007:      0.0000:    YES   
*:           5184:CC1=C(C)N=C(C)C(=N1)C                                                                                                                                                                                                     :      1.5212:      5.3640:      5.5282:     -0.1642:      0.0000:    YES   
*:           5223:CCOC(=O)C(CCCC#N)=NO                                                                                                                                                                                                      :      5.3884:      9.5670:      9.8036:     -0.2366:      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   
*:           5246:NC1=NC(=C2CCCCC2=N1)N                                                                                                                                                                                                     :      6.3547:      8.9140:     10.8719:     -1.9579:      0.0001:    YES   
*:           5247:N[CH]1CCC2=NC(=NC(=C2C1)O)N                                                                                                                                                                                               :      8.5201:     13.4310:     13.2658:      0.1652:      0.0001:    YES   
*:           5261:CN1N=C(CCN)C2=C1N=CN=C2N                                                                                                                                                                                                  :      8.5129:     15.6540:     13.2578:      2.3962:      0.0001:    YES   
*:           5292:C1C[CH]2O[CH]2C[CH]1[CH]3CO3                                                                                                                                                                                              :      1.6085:      5.9470:      5.6248:      0.3222:      0.0001:    YES   
*:           5299:CC(=O)OC1=CCCCC1                                                                                                                                                                                                          :      2.3044:      2.6540:      6.3941:     -3.7401:      0.0000:    YES   
*:           5300:OC(=O)C[CH]1CCCC=C1                                                                                                                                                                                                       :      1.0985:      5.9360:      5.0609:      0.8751:      0.0000:    YES   
*:           5301:CC(=C)COC(=O)C(C)=C                                                                                                                                                                                                       :      1.4065:      3.5260:      5.4014:     -1.8754:      0.0000:    YES   
*:           5310:CCC(=O)C(C)=C1OCCO1                                                                                                                                                                                                       :      1.9960:      5.9830:      6.0531:     -0.0701:      0.0000:    YES   
*:           5319:CCCC[CH]1CC(=O)OC1=O                                                                                                                                                                                                      :      2.7248:      4.3120:      6.8589:     -2.5469:      0.0000:    YES   
*:           5322:CC1=CO[C](C)(CC1)C(O)=O                                                                                                                                                                                                   :      4.3498:      6.2400:      8.6554:     -2.4154:      0.0000:    YES   
*:           5340:COC(=O)CCC(=O)CC(=O)OC                                                                                                                                                                                                    :      4.8835:      9.4280:      9.2453:      0.1827:      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   
*:           5361:C=COCCN1CCCC1=O                                                                                                                                                                                                           :      2.8854:      8.4870:      7.0364:      1.4506:      0.0000:    YES   
*:           5390:CC(=O)CC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                               :      6.8166:     14.3650:     11.3825:      2.9825:      0.0000:    YES   
*:           5393:COC(=O)[CH]1CN(CCO)C(=O)C1                                                                                                                                                                                                :      6.0698:     14.4380:     10.5569:      3.8811:      0.0000:    YES   
*:           5395:CCOC(=O)C(NC=O)C(=O)OCC                                                                                                                                                                                                   :      7.3438:     11.1740:     11.9653:     -0.7913:      0.0000:    YES   
*:           5403:NC(=O)NN=C(C1CC1)C2CC2                                                                                                                                                                                                    :      5.8529:      8.9830:     10.3171:     -1.3341:      0.0000:    YES   
*:           5480:CC(C)C[C](C)(O)C#C                                                                                                                                                                                                        :      1.6274:      5.6160:      5.6457:     -0.0297:      0.0001:    YES   
*:           5486:CC(=O)C1CCCCC1                                                                                                                                                                                                            :      0.1944:      4.0450:      4.0614:     -0.0164:      0.0000:    YES   
*:           5511:C[CH]1CC[C]2(CCCO2)O1                                                                                                                                                                                                     :      1.7750:      5.2920:      5.8088:     -0.5168:      0.0000:    YES   
*:           5534:CCCCC(=O)OCC=C                                                                                                                                                                                                            :      2.0449:      3.2680:      6.1072:     -2.8392:      0.0000:    YES   
*:           5578:OC(=O)CCCCCCC(O)=O                                                                                                                                                                                                        :      3.9651:     10.7750:      8.2301:      2.5449:      0.0000:    YES   
*:           5588:COCOCCO[CH](C)C(=O)C=O                                                                                                                                                                                                    :      3.1825:     10.5670:      7.3648:      3.2022:      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   
*:           5618:NC(=O)CC1CCCCC1                                                                                                                                                                                                           :      2.0750:      7.5690:      6.1405:      1.4285:      0.0000:    YES   
*:           5633:CC(C)OC(=O)N1CCCC1                                                                                                                                                                                                        :      3.3176:      6.5830:      7.5142:     -0.9312:      0.0000:    YES   
*:           5637:N[CH](C1CCCCC1)C(O)=O                                                                                                                                                                                                     :      3.7612:      8.5670:      8.0047:      0.5623:      0.0000:    YES   
*:           5653:CC1(C)[CH](N)C[CH]1CC(O)=O                                                                                                                                                                                                :      4.4041:      9.8660:      8.7153:      1.1507:      0.0000:    YES   
*:           5655:C=COCCNCCOC=C                                                                                                                                                                                                             :      3.5887:      6.7500:      7.8139:     -1.0639:      0.0000:    YES   
*:           5704:C=CCNCCNCC=C                                                                                                                                                                                                              :      5.3210:      8.0660:      9.7290:     -1.6630:      0.0000:    YES   
*:           5734:CN(C)CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                  :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5736:CN(CCN(C)CC(O)=O)CC(O)=O                                                                                                                                                                                                  :     10.7204:     15.2770:     15.6982:     -0.4212:      0.0000:    YES   
*:           5745:OCCNC(=O)OCCOC(=O)NCCO                                                                                                                                                                                                    :     10.6062:     15.2940:     15.5720:     -0.2780:      0.0000:    YES   
*:           5749:NC(=N)SCC1CCCCC1                                                                                                                                                                                                          :      2.4591:      8.2330:      6.5651:      1.6679:      0.0000:    YES   
*:           5757:CC(C)C(=O)C(C)(C)C                                                                                                                                                                                                        :      0.1976:      3.6900:      4.0650:     -0.3750:      0.0000:    YES   
*:           5772:C[CH]1CCCC[CH]1CO                                                                                                                                                                                                         :     -0.1776:      5.0640:      3.6501:      1.4139:      0.0000:    YES   
*:           5788:CSC(=S)O[CH](C)CC(C)C                                                                                                                                                                                                     :      1.1728:      4.6140:      5.1430:     -0.5290:      0.0000:    YES   
*:           5789:CCC[C](C)(CC)C(O)=O                                                                                                                                                                                                       :      1.7354:      5.5230:      5.7650:     -0.2420:      0.0000:    YES   
*:           5808:CCC(CC)OC(=O)CC                                                                                                                                                                                                           :      1.7072:      3.1410:      5.7338:     -2.5928:      0.0000:    YES   
*:           5814:CCCCCCCC(O)=O                                                                                                                                                                                                             :      1.9383:      5.5230:      5.9894:     -0.4664:      0.0000:    YES   
*:           5822:CCCC1(C)COCOC1                                                                                                                                                                                                            :      0.1581:      4.0360:      4.0213:      0.0147:      0.0000:    YES   
*:           5849:CC(C)CC(=O)OC[CH](O)CO                                                                                                                                                                                                    :      4.8139:      9.0150:      9.1684:     -0.1534:      0.0000:    YES   
*:           5926:OC[CH](O)CN1CCCCC1                                                                                                                                                                                                        :      4.0193:     10.0520:      8.2899:      1.7621:      0.0000:    YES   
*:           5946:CCCCCC(C)=NNC(N)=S                                                                                                                                                                                                        :      3.3196:      5.6360:      7.5165:     -1.8805:      0.0000:    YES   
*:           5969:CN1CCN(CC1)C[CH](O)CO                                                                                                                                                                                                     :      7.0186:     13.6020:     11.6057:      1.9963:      0.0000:    YES   
*:           6017:CCCCCCCCS(O)(=O)=O                                                                                                                                                                                                        :      3.8993:      7.0390:      8.1573:     -1.1183:      0.0000:    YES   
*:           6018:CCCC[CH](CC)COS(O)(=O)=O                                                                                                                                                                                                  :      3.8586:      7.2280:      8.1123:     -0.8843:      0.0000:    YES   
*:           6046:CCCCCN(C)CCO                                                                                                                                                                                                              :      2.1886:      8.2590:      6.2660:      1.9930:      0.0000:    YES   
*:           6051:CCCCCCCCS(N)(=O)=O                                                                                                                                                                                                        :      3.5409:      4.8120:      7.7610:     -2.9490:      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   
*:           6117:[O-][N+](=O)C1=CC2=C(C=CC=C2)N=N1                                                                                                                                                                                         :      4.2318:      8.9550:      8.5248:      0.4302:      0.0001:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                                   :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6153:NC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                                                                   :      7.4356:     11.4420:     12.0668:     -0.6248:      0.0000:    YES   
*:           6173:CC(=O)C1=CC(=C(O)C(=C1O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                         :      8.7437:      7.6820:     13.5129:     -5.8309:      0.0001:    YES   
*:           6176:SC1=NC2=C(C=CC=C2)N=C1S                                                                                                                                                                                                   :      4.7507:      5.3930:      9.0985:     -3.7055:      0.0001:    YES   
*:           6180:[O-][N+](=O)C1=CC(=NN1)C2=CN=CC=C2                                                                                                                                                                                        :      6.5312:     11.8360:     11.0670:      0.7690:      0.0001:    YES   
*:           6190:O=CC1=CC=C(C=O)C=C1                                                                                                                                                                                                       :      1.6433:      7.4750:      5.6632:      1.8118:      0.0000:    YES   
*:           6254:OC(=O)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                   :      5.8718:     12.5650:     10.3380:      2.2270:      0.0000:    YES   
*:           6258:COC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                          :      3.3286:      6.8630:      7.5264:     -0.6634:      0.0000:    YES   
*:           6264:CC1=CC=CC(=C1[N+]([O-])=O)C(O)=O                                                                                                                                                                                          :      5.1930:      9.3260:      9.5876:     -0.2616:      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   
*:           6280:COC(=O)C1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                       :      5.8976:      7.3460:     10.3665:     -3.0205:      0.0000:    YES   
*:           6304:O=C1CN(N=CC2=CC=CO2)C(=O)N1                                                                                                                                                                                               :      8.0240:      9.4710:     12.7173:     -3.2463:      0.0001:    YES   
*:           6336:COC1=C(C=CC(=C1)N)C#N                                                                                                                                                                                                     :      5.1464:      8.9630:      9.5360:     -0.5730:      0.0001:    YES   
*:           6348:C[C]1(NC(=O)NC1=O)C2=CC=CS2                                                                                                                                                                                               :      8.2431:     10.0390:     12.9595:     -2.9205:      0.0001:    YES   
*:           6349:NC(=S)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                :      6.8225:     11.7570:     11.3889:      0.3681:      0.0001:    YES   
*:           6355:CNC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                          :      5.7384:     10.7170:     10.1905:      0.5265:      0.0001:    YES   
*:           6362:NC1=CC=C(NC(=O)C(O)=O)C=C1                                                                                                                                                                                                :      9.4713:     16.0180:     14.3173:      1.7007:      0.0000:    YES   
*:           6364:O=C1OCCN1N=CC2=CC=CO2                                                                                                                                                                                                     :      4.8206:      8.0840:      9.1758:     -1.0918:      0.0000:    YES   
*:           6392:N=C1NNC(=N1)C2=CC=CC=C2                                                                                                                                                                                                   :      5.3944:     11.4340:      9.8102:      1.6238:      0.0001:    YES   
*:           6397:O=C(NNCC#N)C1=CC=NC=C1                                                                                                                                                                                                    :      8.4023:     16.9590:     13.1355:      3.8235:      0.0001:    YES   
*:           6417:NC(=S)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                    :      7.6649:     13.8540:     12.3203:      1.5337:      0.0001:    YES   
*:           6446:CC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                      :      3.4875:      6.9210:      7.7021:     -0.7811:      0.0000:    YES   
*:           6471:COC(=O)C1=CC=C(S)C=C1                                                                                                                                                                                                     :      1.8343:      5.4720:      5.8744:     -0.4024:      0.0000:    YES   
*:           6475:COC1=CC(=O)C(=CC1=O)C                                                                                                                                                                                                     :      3.5429:      8.9000:      7.7633:      1.1367:      0.0000:    YES   
*:           6495:OC(=O)CC1=CC=C(O)C=C1                                                                                                                                                                                                     :      4.5425:     11.3370:      8.8684:      2.4686:      0.0000:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                                                  :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6543:CC1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                      :      3.2162:      8.6130:      7.4021:      1.2109:      0.0000:    YES   
*:           6546:CC(=NO)C1=CC=CC=C1                                                                                                                                                                                                        :      2.9074:      6.3240:      7.0607:     -0.7367:      0.0001:    YES   
*:           6576:CCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                               :      1.4746:      4.5070:      5.4767:     -0.9697:      0.0000:    YES   
*:           6580:OCNC(=O)C1=CC=CC=C1                                                                                                                                                                                                       :      4.9736:     11.4500:      9.3450:      2.1050:      0.0000:    YES   
*:           6591:NC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                       :      4.7436:      8.4960:      9.0907:     -0.5947:      0.0000:    YES   
*:           6593:COC1=C(C=CC=C1)C=NO                                                                                                                                                                                                       :      3.1186:      7.6760:      7.2942:      0.3818:      0.0001:    YES   
*:           6596:OC(=O)CCC1=CC=NC=C1                                                                                                                                                                                                       :      3.2416:     10.1150:      7.4302:      2.6848:      0.0000:    YES   
*:           6607:CC1=C(C=CC(=C1)N)C(O)=O                                                                                                                                                                                                   :      5.6981:     10.3740:     10.1459:      0.2281:      0.0000:    YES   
*:           6637:COC1=CC(=C(C=C1)[N+]([O-])=O)C                                                                                                                                                                                            :      2.8958:      5.8570:      7.0479:     -1.1909:      0.0000:    YES   
*:           6649:CCOC(=O)C1=C(O)C=C(O)N=C1                                                                                                                                                                                                 :      7.6671:     12.0850:     12.3227:     -0.2377:      0.0000:    YES   
*:           6680:NC(=O)NN=CC1=CC=CC=C1                                                                                                                                                                                                     :      6.0121:     10.1030:     10.4931:     -0.3901:      0.0000:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                      :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6745:CC(=O)C=NNC1=CC=CC=C1                                                                                                                                                                                                     :      4.3509:      7.1650:      8.6566:     -1.4916:      0.0000:    YES   
*:           6766:CC(=O)C1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                :      7.0862:     12.4350:     11.6805:      0.7545:      0.0000:    YES   
*:           6767:CC1=CC=C(C=C1)[N+]2=NOC(=C2)O                                                                                                                                                                                             :     11.4427:     17.0160:     16.4968:      0.5192:      0.0001:    YES   
*:           6768:CC1=CC=CC(=C1NC=O)NC=O                                                                                                                                                                                                    :      6.5188:     10.6350:     11.0532:     -0.4182:      0.0000:    YES   
*:           6773:OC1=CC=CC2=C1N(CCC2)N=O                                                                                                                                                                                                   :      4.6736:      9.4890:      9.0133:      0.4757:      0.0000:    YES   
*:           6776:OC(=O)CNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                 :      6.2818:     10.5470:     10.7913:     -0.2443:      0.0000:    YES   
*:           6799:[O-][N+](=O)C1=CC(=CC=C1)[CH]2NCCO2                                                                                                                                                                                       :      5.2705:      9.2630:      9.6732:     -0.4102:      0.0001:    YES   
*:           6834:NC(=O)C(CCC#N)(CCC#N)C#N                                                                                                                                                                                                  :      8.9037:     17.6060:     13.6898:      3.9162:      0.0002:    YES   
*:           6839:NC(=O)NC(=N)NC(=O)C1=CC=CC=C1                                                                                                                                                                                             :     10.5141:     17.7990:     15.4702:      2.3288:      0.0000:    YES   
*:           6844:CCOC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                               :      7.5492:     10.2970:     12.1924:     -1.8954:      0.0001:    YES   
*:           6850:CN1C(=O)N(C)C2=C(N=C(N2)SCC(O)=O)C1=O                                                                                                                                                                                     :     13.2743:     18.4390:     18.5216:     -0.0826:      0.0001:    YES   
*:           6856:NC1=NC=NC(=C1N)NC2=CC=CC=N2                                                                                                                                                                                               :     10.2282:     19.0320:     15.1541:      3.8779:      0.0001:    YES   
*:           6857:NC1=NC=NC(=N1)NC2=CC=C(C=C2)S(N)(=O)=O                                                                                                                                                                                    :     13.1422:     13.6360:     18.3756:     -4.7396:      0.0001:    YES   
*:           6900:C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                  :      3.4953:      7.2310:      7.7106:     -0.4796:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                  :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6932:CCOC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                    :      4.2238:      8.3200:      8.5160:     -0.1960:      0.0000:    YES   
*:           6940:CCOC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                    :      4.0189:      8.3200:      8.2896:      0.0304:      0.0000:    YES   
*:           6945:OC[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                                                  :      3.4202:      9.3940:      7.6277:      1.7663:      0.0000:    YES   
*:           6957:COC1=C(OC)C=C(C=C1)C(O)=O                                                                                                                                                                                                 :      5.4387:      9.4210:      9.8592:     -0.4382:      0.0000:    YES   
*:           6992:NC1CC2=CC=CC=C2C1                                                                                                                                                                                                         :      2.4583:      6.4030:      6.5643:     -0.1613:      0.0000:    YES   
*:           7012:C[CH](C(C)=O)C1=CC=CC=N1                                                                                                                                                                                                  :      1.2048:      8.1580:      5.1784:      2.9796:      0.0000:    YES   
*:           7029:COC1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                                    :      4.2309:      9.4380:      8.5239:      0.9141:      0.0000:    YES   
*:           7058:N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                 :      4.7184:      9.9210:      9.0629:      0.8581:      0.0000:    YES   
*:           7062:OCC(=O)NCC1=CC=CC=C1                                                                                                                                                                                                      :      4.4620:      9.5100:      8.7794:      0.7306:      0.0000:    YES   
*:           7068:COC1=C(N)C=C(C=C1)C(C)=O                                                                                                                                                                                                  :      3.5149:      9.6880:      7.7323:      1.9557:      0.0000:    YES   
*:           7070:N[CH](CC(O)=O)C1=CC=CC=C1                                                                                                                                                                                                 :      5.0104:     11.2190:      9.3856:      1.8334:      0.0000:    YES   
*:           7072:CC(=O)C[CH](O)C1=CC=CC=N1                                                                                                                                                                                                 :      3.7451:     12.5950:      7.9869:      4.6081:      0.0000:    YES   
*:           7078:COC1=CC=C(CC(N)=O)C=C1                                                                                                                                                                                                    :      3.8653:     10.2720:      8.1197:      2.1523:      0.0000:    YES   
*:           7086:COCCOC(=O)C1=CC=NC=C1                                                                                                                                                                                                     :      3.5132:      9.1510:      7.7304:      1.4206:      0.0000:    YES   
*:           7106:CCCC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                           :      3.8975:      4.8660:      8.1553:     -3.2893:      0.0000:    YES   
*:           7110:CCOC(=O)C1=CNC(=C1C)C(O)=O                                                                                                                                                                                                :      7.8111:     11.7640:     12.4819:     -0.7179:      0.0000:    YES   
*:           7115:CCOC(=O)C1=C(NC=C1C)C(O)=O                                                                                                                                                                                                :      7.3585:     11.7640:     11.9815:     -0.2175:      0.0000:    YES   
*:           7127:CCC(=S)NC1=CC=CC=C1                                                                                                                                                                                                       :      1.3421:      5.3260:      5.3302:     -0.0042:      0.0000:    YES   
*:           7129:CSC(=S)NC1=C(C)C=CC=C1                                                                                                                                                                                                    :      2.3278:      4.8330:      6.4199:     -1.5869:      0.0000:    YES   
*:           7133:CC(C)=NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                  :      5.5605:     10.8630:      9.9938:      0.8692:      0.0000:    YES   
*:           7159:NC1=NC(=C2C[CH](CCC2=N1)C#N)N                                                                                                                                                                                             :      8.5386:     12.2940:     13.2862:     -0.9922:      0.0001:    YES   
*:           7187:CCC(=O)NNC1=CC=CC=C1                                                                                                                                                                                                      :      5.4381:     10.4660:      9.8585:      0.6075:      0.0000:    YES   
*:           7197:CN(C(N)=O)C1=CC=C(C)C=C1                                                                                                                                                                                                  :      5.7640:      8.3420:     10.2187:     -1.8767:      0.0000:    YES   
*:           7207:CCOC1=C(NC(N)=S)C=CC=C1                                                                                                                                                                                                   :      4.0558:      8.1650:      8.3304:     -0.1654:      0.0000:    YES   
*:           7235:N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                 :      6.7287:     14.2450:     11.2854:      2.9596:      0.0001:    YES   
*:           7242:CC(C)NS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                                  :      4.2522:      8.1900:      8.5474:     -0.3574:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                                                              :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7299:CN1C(=O)N(C)C2=C(N(C)C(=N2)NC(N)=O)C1=O                                                                                                                                                                                   :     14.9674:     21.0740:     20.3934:      0.6806:      0.0001:    YES   
*:           7308:C[CH](CO)C1=CC=CC=C1                                                                                                                                                                                                      :      1.2565:      6.4170:      5.2356:      1.1814:      0.0000:    YES   
*:           7341:COC1=CC=C(OCCO)C=C1                                                                                                                                                                                                       :      3.5504:      9.0390:      7.7715:      1.2675:      0.0000:    YES   
*:           7393:CC1=C(C)C=C(N)C(=C1)C                                                                                                                                                                                                     :      2.4918:      5.5920:      6.6012:     -1.0092:      0.0000:    YES   
*:           7395:CC(C)CC1=CC=CC=N1                                                                                                                                                                                                         :      0.0792:      4.7400:      3.9341:      0.8059:      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   
*:           7437:COC(OC)C1=CC(=CC=C1)N                                                                                                                                                                                                     :      4.0391:      8.8420:      8.3119:      0.5301:      0.0000:    YES   
*:           7442:CC[N+]1=CC=C(C=C1)C(=O)OC                                                                                                                                                                                                 :      9.6881:     11.8890:     14.5570:     -2.6680:      0.0000:    YES   
*:           7444:O=C(CSC#N)OC1CCCCC1                                                                                                                                                                                                       :      4.2950:      6.7210:      8.5948:     -1.8738:      0.0001:    YES   
*:           7451:COCC1=C(CO)C=NC(=C1O)C                                                                                                                                                                                                    :      5.3215:     15.3750:      9.7296:      5.6454:      0.0000:    YES   
*:           7460:C[CH](CC(O)=O)C(NC(C)=O)(C(O)=O)C(O)=O                                                                                                                                                                                    :     13.0708:     21.3260:     18.2967:      3.0293:      0.0000:    YES   
*:           7463:CN(C)CSC1=CC=CC=C1                                                                                                                                                                                                        :      3.4209:      4.4390:      7.6285:     -3.1895:      0.0000:    YES   
*:           7495:CCN(CC)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                  :      8.2087:     11.2550:     12.9215:     -1.6665:      0.0001:    YES   
*:           7505:CCCCNC1=C2N=CNC2=NC(=N1)O                                                                                                                                                                                                 :     10.9098:     16.4260:     15.9076:      0.5184:      0.0001:    YES   
*:           7530:CCCCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                 :      8.8180:      9.1800:     13.5951:     -4.4151:      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   
*:           7610:CC#CC1(O)CCCCC1                                                                                                                                                                                                           :      1.7837:      6.1460:      5.8185:      0.3275:      0.0001:    YES   
*:           7611:C[CH]1CC=C(C)C[CH]1C=O                                                                                                                                                                                                    :     -0.4331:      3.6460:      3.3677:      0.2783:      0.0000:    YES   
*:           7621:C=CC(=O)OC1CCCCC1                                                                                                                                                                                                         :      1.8929:      3.7750:      5.9392:     -2.1642:      0.0000:    YES   
*:           7628:C=CCOCCC(=O)OCC=C                                                                                                                                                                                                         :      2.7685:      5.3280:      6.9071:     -1.5791:      0.0000:    YES   
*:           7639:CCOC(=O)CC(=C)C(=O)OCC                                                                                                                                                                                                    :      3.7816:      6.2160:      8.0272:     -1.8112:      0.0000:    YES   
*:           7644:CCOC(=O)[C]1(CC)CCOC1=O                                                                                                                                                                                                   :      2.2256:      6.2430:      6.3070:     -0.0640:      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   
*:           7661:CCOC(=O)CC(O)=CC(=O)OCC                                                                                                                                                                                                   :      6.3219:      9.7540:     10.8356:     -1.0816:      0.0000:    YES   
*:           7681:CCC(CC)(SCC#C)C(N)=O                                                                                                                                                                                                      :      2.4261:     10.0920:      6.5287:      3.5633:      0.0001:    YES   
*:           7706:CCCN1C(=O)C=C(N)N(CC)C1=O                                                                                                                                                                                                 :      7.6596:     10.1770:     12.3145:     -2.1375:      0.0000:    YES   
*:           7766:O[CH]1CCC[CH]2CCC[CH]12                                                                                                                                                                                                   :      0.1551:      5.2970:      4.0180:      1.2790:      0.0000:    YES   
*:           7774:C[CH]1CCCC[C]1(O)C=C                                                                                                                                                                                                      :      1.6591:      5.0690:      5.6807:     -0.6117:      0.0000:    YES   
*:           7776:C[CH]1C[CH](C(C)=O)C1(C)C                                                                                                                                                                                                 :      0.1654:      3.9210:      4.0293:     -0.1083:      0.0000:    YES   
*:           7778:OC(=O)CCC1CCCCC1                                                                                                                                                                                                          :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7792:OC(=O)CC1CCCCCC1                                                                                                                                                                                                          :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7795:CCCCCOC(=O)C(C)=C                                                                                                                                                                                                         :      0.9525:      3.3470:      4.8995:     -1.5525:      0.0000:    YES   
*:           7802:CCC(CC)C(=O)OCC=C                                                                                                                                                                                                         :      1.8404:      3.1460:      5.8811:     -2.7351:      0.0000:    YES   
*:           7821:CC(C)(CCC(O)=O)CCC(O)=O                                                                                                                                                                                                   :      5.6522:     10.6520:     10.0952:      0.5568:      0.0000:    YES   
*:           7853:C1CCC2(CC1)CCCN2                                                                                                                                                                                                          :      1.5706:      4.6290:      5.5829:     -0.9539:      0.0000:    YES   
*:           7873:CCC[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                                    :      3.2191:      9.3220:      7.4053:      1.9167:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                                                              :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7902:C[CH]1CCC[CH]1C[CH](N)C(O)=O                                                                                                                                                                                              :      3.9003:      8.4440:      8.1584:      0.2856:      0.0000:    YES   
*:           7925:CCOC(=O)N[CH](CC(C)C)C(O)=O                                                                                                                                                                                               :      5.5732:     10.2740:     10.0078:      0.2662:      0.0000:    YES   
*:           7931:CCOC(=O)[CH](C)CC(C)=NNC(N)=O                                                                                                                                                                                             :      6.4920:     11.0190:     11.0236:     -0.0046:      0.0000:    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   
*:           8014:CCCCCC[CH](C)OC=O                                                                                                                                                                                                         :      0.5920:      2.7590:      4.5010:     -1.7420:      0.0000:    YES   
*:           8021:CC(C)[CH]1OCOCC1(C)C                                                                                                                                                                                                      :      0.4823:      3.9140:      4.3797:     -0.4657:      0.0000:    YES   
*:           8032:CCC[CH](C)C(=O)OCCOC                                                                                                                                                                                                      :      2.0133:      5.0730:      6.0722:     -0.9992:      0.0000:    YES   
*:           8046:CCOC(OCC)C(C)(C)OC=O                                                                                                                                                                                                      :      2.9417:      6.1670:      7.0986:     -0.9316:      0.0000:    YES   
*:           8067:CN1CCCCCC[CH]1CO                                                                                                                                                                                                          :      1.7964:      8.4920:      5.8325:      2.6595:      0.0000:    YES   
*:           8086:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                         :      3.0677:      4.8120:      7.2380:     -2.4260:      0.0000:    YES   
*:           8106:C[CH](O)CC(C)(C)NC(=O)[CH](C)O                                                                                                                                                                                            :      6.7153:      9.1150:     11.2705:     -2.1555:      0.0000:    YES   
*:           8120:CCCCC[CH]1CNCCN1                                                                                                                                                                                                          :      3.5413:      8.0420:      7.7615:      0.2805:      0.0000:    YES   
*:           8121:CC(C)(C)NC(=O)NC(C)(C)C                                                                                                                                                                                                   :      5.2607:      8.0160:      9.6624:     -1.6464:      0.0000:    YES   
*:           8132:CC(C)(C)NC(=S)NC(C)(C)C                                                                                                                                                                                                   :      2.9038:      5.3800:      7.0568:     -1.6768:      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   
*:           8190:CCN(CC)CCC[CH](C)N                                                                                                                                                                                                        :      2.5979:      7.6860:      6.7186:      0.9674:      0.0000:    YES   
*:           8191:CCN(CC)CN(CC)CC                                                                                                                                                                                                           :      3.7684:      4.7500:      8.0126:     -3.2626:      0.0000:    YES   
*:           8207:[O-][N+](=O)C1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                      :      4.5635:     11.4700:      8.8916:      2.5784:      0.0001:    YES   
*:           8223:OC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O                                                                                                                                                                                        :      3.9462:     12.5480:      8.2091:      4.3389:      0.0001:    YES   
*:           8228:OC(=O)C1=NC2=C(C=CC=C2)N=C1O                                                                                                                                                                                              :      6.5472:     12.1240:     11.0847:      1.0393:      0.0000:    YES   
*:           8277:OC(=O)CC1=CC=C(C=C1)C#N                                                                                                                                                                                                   :      4.2263:      9.3700:      8.5188:      0.8512:      0.0001:    YES   
*:           8304:OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                          :      7.3133:     16.4750:     11.9316:      4.5434:      0.0001:    YES   
*:           8306:OC(=O)C(=O)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                     :      4.6191:     12.1580:      8.9530:      3.2050:      0.0001:    YES   
*:           8317:OC(=O)CNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                      :      9.4389:     16.9510:     14.2815:      2.6695:      0.0001:    YES   
*:           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   
*:           8412:O=C1OC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                                     :      2.6381:      4.9550:      6.7630:     -1.8080:      0.0001:    YES   
*:           8429:OC(=O)CC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                :      5.3683:     12.0510:      9.7813:      2.2697:      0.0000:    YES   
*:           8461:NC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                      :      3.3115:      9.5780:      7.5075:      2.0705:      0.0000:    YES   
*:           8465:CC1=C(O)C=CC(=C1C)SC#N                                                                                                                                                                                                    :      5.1877:      8.9550:      9.5817:     -0.6267:      0.0001:    YES   
*:           8469:CC1=CC(=CC(=C1O)C)SC#N                                                                                                                                                                                                    :      4.4564:      8.9550:      8.7731:      0.1819:      0.0001:    YES   
*:           8485:NC1=CC=CC(=C1)C=CC(O)=O                                                                                                                                                                                                   :      5.5885:     11.3400:     10.0248:      1.3152:      0.0000:    YES   
*:           8506:CC1=CC=C(C=C1)C(=O)C[N+]([O-])=O                                                                                                                                                                                          :      2.4196:      8.2080:      6.5214:      1.6866:      0.0000:    YES   
*:           8507:COC1=CC=C(C=C1)C=C[N+]([O-])=O                                                                                                                                                                                            :      2.0254:      6.6860:      6.0856:      0.6004:      0.0000:    YES   
*:           8530:COC(=O)C1=CC(=C(C)C=C1)[N+]([O-])=O                                                                                                                                                                                       :      3.2113:      6.8210:      7.3967:     -0.5757:      0.0000:    YES   
*:           8542:CNC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                :      8.7751:     10.4280:     13.5477:     -3.1197:      0.0000:    YES   
*:           8550:CCN1C(=CC(=O)C=C1C(O)=O)C(O)=O                                                                                                                                                                                            :      9.8284:     15.9390:     14.7121:      1.2269:      0.0000:    YES   
*:           8556:CCSC1=NC2=CC=CC=C2S1                                                                                                                                                                                                      :      3.4623:      7.8390:      7.6742:      0.1648:      0.0001:    YES   
*:           8559:CC(=O)N1C(=N)NC2=C1C=CC=C2                                                                                                                                                                                                :      6.9872:     12.0100:     11.5711:      0.4389:      0.0001:    YES   
*:           8568:NC1=CC=C(C=C1)S(=O)(=O)C2=CNC(=N)S2                                                                                                                                                                                       :      9.4230:     15.6820:     14.2640:      1.4180:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                                                                                                   :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8626:O=C(NC1=CC=CC=C1)OCCC#N                                                                                                                                                                                                   :      6.5990:     10.9210:     11.1419:     -0.2209:      0.0001:    YES   
*:           8627:COC1=CC2=NC=CN=C2C=C1OC                                                                                                                                                                                                   :      5.3597:      9.0010:      9.7718:     -0.7708:      0.0000:    YES   
*:           8637:OC(=O)CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                                 :      5.2387:     11.3990:      9.6380:      1.7610:      0.0000:    YES   
*:           8645:COC1=CC2=NN=CC(=C2C=C1OC)S                                                                                                                                                                                                :      4.2858:     10.0220:      8.5846:      1.4374:      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   
*:           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   
*:           8712:CC(C=O)=CC1=CC=CC=C1                                                                                                                                                                                                      :      1.2848:      5.6000:      5.2669:      0.3331:      0.0000:    YES   
*:           8805:OS(=O)(=O)CC(=O)C1=CC=C(C=C1)C(=O)CS(O)(=O)=O                                                                                                                                                                             :     11.2373:     21.2820:     16.2697:      5.0123:      0.0001:    YES   
*:           8816:CC1=NCCC2=C1C=CC=C2                                                                                                                                                                                                       :      2.0160:      3.5970:      6.0752:     -2.4782:      0.0000:    YES   
*:           8834:CON=C(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                  :      2.8169:      5.3010:      6.9607:     -1.6597:      0.0001:    YES   
*:           8854:CC(=O)C1=CC(=C(C=C1)C(C)=O)N                                                                                                                                                                                              :      4.2649:     11.2000:      8.5615:      2.6385:      0.0000:    YES   
*:           8867:CCOC(=O)C(=O)CC1=CC=CC=N1                                                                                                                                                                                                 :      3.1095:     10.0090:      7.2841:      2.7249:      0.0000:    YES   
*:           8869:CNC(=O)OC1=CC=C(C=C1)C(C)=O                                                                                                                                                                                               :      6.3972:     10.2330:     10.9188:     -0.6858:      0.0000:    YES   
*:           8871:COC1=C(C=CC=C1)C=C(C)[N+]([O-])=O                                                                                                                                                                                         :      1.9936:      6.4920:      6.0505:      0.4415:      0.0000:    YES   
*:           8944:N[CH](CC1=CNC2=C1C=CC=N2)C(O)=O                                                                                                                                                                                           :      8.7246:     16.5870:     13.4918:      3.0952:      0.0001:    YES   
*:           8947:COC1=CC=C(C=C1OC)C2=NNC(=N)S2                                                                                                                                                                                             :      5.9303:     12.2150:     10.4026:      1.8124:      0.0001:    YES   
*:           8963:OC(=O)CC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                                                                                                    :     13.4634:     21.5230:     18.7308:      2.7922:      0.0001:    YES   
*:           9005:C[CH]1CN(CC2=CC=CO2)C(=S)NC1=O                                                                                                                                                                                            :      5.7438:      9.9360:     10.1964:     -0.2604:      0.0001:    YES   
*:           9018:NC1=CC=C(C[CH](NC=O)C(O)=O)C=C1                                                                                                                                                                                           :      8.9539:     15.7240:     13.7454:      1.9786:      0.0000:    YES   
*:           9019:[O-][N+](=O)C1=CC=C(C=C1)N2CCOCC2                                                                                                                                                                                         :      4.7173:      8.6350:      9.0616:     -0.4266:      0.0001:    YES   
*:           9022:CCN(CC(O)=O)C(=O)C1=CC=CN=C1                                                                                                                                                                                              :      8.4795:     14.5610:     13.2209:      1.3401:      0.0000:    YES   
*:           9077:CCOC(=O)C1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                     :     11.3812:     13.8450:     16.4288:     -2.5838:      0.0001:    YES   
*:           9084:CS[CH](C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                      :      6.4424:     10.4870:     10.9687:     -0.4817:      0.0001:    YES   
*:           9111:CC(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                   :      1.4861:      4.9240:      5.4894:     -0.5654:      0.0000:    YES   
*:           9133:CC1=CC2=C(OCCSC2)C=C1                                                                                                                                                                                                     :      3.1044:      5.7380:      7.2785:     -1.5405:      0.0000:    YES   
*:           9141:CC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                 :      3.3492:      7.1080:      7.5492:     -0.4412:      0.0000:    YES   
*:           9145:C[CH](OC(C)=O)C1=CC=CC=C1                                                                                                                                                                                                 :      2.3742:      4.7260:      6.4713:     -1.7453:      0.0000:    YES   
*:           9230:C[C](O)(C(=O)CO)C1=CC=CC=C1                                                                                                                                                                                               :      4.9082:      3.8890:      9.2727:     -5.3837:      0.0000:    YES   
*:           9240:COC1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                                   :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9279:CC1(C2=CC=CC=C2)S(=O)(=O)CCS1(=O)=O                                                                                                                                                                                       :      6.2000:     10.6020:     10.7008:     -0.0988:      0.0001:    YES   
*:           9281:CCCOC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                             :      8.9238:     16.1620:     13.7120:      2.4500:      0.0000:    YES   
*:           9293:CN(C)C1=CC=C(C=C)C=C1                                                                                                                                                                                                     :      2.4515:      4.3580:      6.5568:     -2.1988:      0.0000:    YES   
*:           9297:CN1CCCC2=C1C=CC=C2                                                                                                                                                                                                        :      2.2722:      4.2570:      6.3585:     -2.1015:      0.0000:    YES   
*:           9301:CC(C)N=CC1=CC=CC=C1                                                                                                                                                                                                       :      0.7780:      3.1610:      4.7066:     -1.5456:      0.0000:    YES   
*:           9318:CC(C)(C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                  :      3.2432:      8.7990:      7.4320:      1.3670:      0.0000:    YES   
*:           9320:CN(C)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                  :      3.4360:      7.9280:      7.6452:      0.2828:      0.0000:    YES   
*:           9322:CC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                 :      3.1635:      7.9630:      7.3438:      0.6192:      0.0000:    YES   
*:           9326:CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                                                                                                                  :      4.0335:      8.1240:      8.3056:     -0.1816:      0.0000:    YES   
*:           9338:COC1=CC2=C(NCCC2)C=C1                                                                                                                                                                                                     :      3.6327:      6.7960:      7.8625:     -1.0665:      0.0000:    YES   
*:           9361:OC(=O)CCNCC1=CC=CC=C1                                                                                                                                                                                                     :      4.6815:     10.8760:      9.0221:      1.8539:      0.0000:    YES   
*:           9386:COC1=C(NC(C)=O)C=C(C)C=C1                                                                                                                                                                                                 :      4.0264:      9.3950:      8.2978:      1.0972:      0.0000:    YES   
*:           9395:C[CH](CC1=CC=CC=C1)OC(N)=O                                                                                                                                                                                                :      4.2641:      8.2490:      8.5606:     -0.3116:      0.0000:    YES   
*:           9401:OC(=O)CNCCC1=CC=CC=C1                                                                                                                                                                                                     :      4.6815:      9.5770:      9.0221:      0.5549:      0.0000:    YES   
*:           9409:CC(C)CC1=NC(=C(C=C1)C(O)=O)O                                                                                                                                                                                              :      6.8869:     10.3190:     11.4602:     -1.1412:      0.0000:    YES   
*:           9422:OCCNC(=O)COC1=CC=CC=C1                                                                                                                                                                                                    :      5.2719:     13.4380:      9.6747:      3.7633:      0.0000:    YES   
*:           9459:C1CCN(C1)N=NC2=CC=CC=C2                                                                                                                                                                                                   :      5.1602:      6.3800:      9.5512:     -3.1712:      0.0000:    YES   
*:           9479:CCOC(=O)C1=C(N=C(SC)N=C1)N2CC2                                                                                                                                                                                            :      6.2569:      9.7030:     10.7637:     -1.0607:      0.0001:    YES   
*:           9483:COC1=CC=CC(=C1OC)C=NNC(N)=O                                                                                                                                                                                               :      7.3554:     12.5590:     11.9781:      0.5809:      0.0000:    YES   
*:           9593:CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O                                                                                                                                                                                 :     12.8865:     16.9170:     18.0930:     -1.1760:      0.0001:    YES   
*:           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   
*:           9617:CCCCCSC1=C2C=NNC2=NC=N1                                                                                                                                                                                                   :      6.3714:      9.1620:     10.8903:     -1.7283:      0.0001:    YES   
*:           9620:CN(C)C1=NC(=C2N=C(C)C(=NC2=N1)C)N                                                                                                                                                                                         :      8.6343:     11.4260:     13.3920:     -1.9660:      0.0001:    YES   
*:           9702:CC1=CC=CC(=C1)OC[CH](O)CO                                                                                                                                                                                                 :      4.9528:      9.0810:      9.3220:     -0.2410:      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   
*:           9743:COC(=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)OC                                                                                                                                                                                  :      8.9379:      9.8040:     13.7277:     -3.9237:      0.0000:    YES   
*:           9778:CN(C)C1=C(CCO)C=CC=C1                                                                                                                                                                                                     :      3.7376:      8.3380:      7.9786:      0.3594:      0.0000:    YES   
*:           9785:CC(C)(N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                :      4.4959:     10.2810:      8.8168:      1.4642:      0.0000:    YES   
*:           9798:CN[CH](C)[CH](O)C1=CC=CC=C1                                                                                                                                                                                               :      4.6090:     10.0630:      8.9419:      1.1211:      0.0000:    YES   
*:           9813:CCOC1=CC(=C(OCC)C=C1)N                                                                                                                                                                                                    :      3.8931:      7.9320:      8.1504:     -0.2184:      0.0000:    YES   
*:           9829:CCOC(=O)SC1=NC(=CC(C)(C)S1)C                                                                                                                                                                                              :      3.9634:      6.2850:      8.2281:     -1.9431:      0.0001:    YES   
*:           9855:CCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                 :      7.8162:     11.1210:     12.4876:     -1.3666:      0.0001:    YES   
*:           9859:CC(C)CCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                 :      8.1817:     12.3270:     12.8917:     -0.5647:      0.0001:    YES   
*:           9867:COCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                :      8.4065:     13.1760:     13.1402:      0.0358:      0.0001:    YES   
*:           9868:CC(C)CCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                              :      8.4085:     11.7640:     13.1424:     -1.3784:      0.0001:    YES   
*:           9880:CCCCCSC1=NC2=C(N)N=CN=C2N1                                                                                                                                                                                                :      8.3758:     14.1970:     13.1062:      1.0908:      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   
*:           9916:CC(C)[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                                             :      5.8467:      8.2980:     10.3102:     -2.0122:      0.0001:    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   
*:           9968:CC(=C)[CH]1CC[C]2(C)O[CH]2C1                                                                                                                                                                                              :      1.1548:      3.3470:      5.1231:     -1.7761:      0.0000:    YES   
*:           9976:CC(=O)C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                               :      0.3850:      4.1550:      4.2721:     -0.1171:      0.0000:    YES   
*:           9999:COC1CC2CC1C3COCC23                                                                                                                                                                                                        :      1.9072:      6.1020:      5.9550:      0.1470:      0.0000:    YES   
*:          10003:CC(=O)[CH]1C[CH](CC=O)C1(C)C                                                                                                                                                                                              :      1.3597:      6.9590:      5.3497:      1.6093:      0.0000:    YES   
*:          10004:C[CH]1CO[CH](O1)[CH]2CCC=CC2                                                                                                                                                                                              :      2.5908:      4.2020:      6.7107:     -2.5087:      0.0000:    YES   
*:          10028:CC(=O)OC[CH]1COC2(CCCC2)O1                                                                                                                                                                                                :      4.3343:      7.0150:      8.6382:     -1.6232:      0.0000:    YES   
*:          10029:CCOC(C)=C(C(C)=O)C(=O)OCC                                                                                                                                                                                                 :      3.5771:      8.0000:      7.8011:      0.1989:      0.0000:    YES   
*:          10056:C1CCC(=CC1)N2CCCC2                                                                                                                                                                                                        :      1.5691:      4.0230:      5.5812:     -1.5582:      0.0000:    YES   
*:          10076:CC1(C)[CH](CC[C]1(C)C(N)=O)C(O)=O                                                                                                                                                                                         :      5.3020:     12.5730:      9.7080:      2.8650:      0.0000:    YES   
*:          10100:CCCCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                                  :      6.7043:      8.7500:     11.2583:     -2.5083:      0.0000:    YES   
*:          10122:CCCCC[C]1(CC)NC(=O)NC1=O                                                                                                                                                                                                  :      5.8885:      7.9430:     10.3564:     -2.4134:      0.0000:    YES   
*:          10141:CC(C)(C)CC(C)(C)SSC1=NNC(=S)S1                                                                                                                                                                                            :      2.1348:      5.5880:      6.2065:     -0.6185:      0.0001:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                                                                :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10184:CCCC[CH](C(C)=O)C(=O)CC                                                                                                                                                                                                   :      0.9753:      6.8630:      4.9248:      1.9382:      0.0000:    YES   
*:          10197:CC(C)(C)C(=O)C(=O)C(C)(C)C                                                                                                                                                                                                :      1.2836:      5.9670:      5.2655:      0.7015:      0.0000:    YES   
*:          10225:CCCC(=O)[CH](C(C)C)C(C)=O                                                                                                                                                                                                 :      0.2873:      6.8630:      4.1641:      2.6989:      0.0000:    YES   
*:          10258:CCCCOC(=O)C(=O)OCCCC                                                                                                                                                                                                      :      3.3276:      4.8700:      7.5253:     -2.6553:      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   
*:          10310:CCOC(=O)C=C(C)N(CC)CC                                                                                                                                                                                                     :      2.8428:      6.4550:      6.9893:     -0.5343:      0.0000:    YES   
*:          10338:CCOC(OCC)[C](C)(NC(C)=O)C(O)=O                                                                                                                                                                                            :      7.5244:     14.1100:     12.1650:      1.9450:      0.0000:    YES   
*:          10342:CCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                               :     11.5466:     18.8070:     16.6116:      2.1954:      0.0001:    YES   
*:          10365:C1CN(CCO1)CCN2CCOCC2                                                                                                                                                                                                      :      5.4529:     11.9470:      9.8748:      2.0722:      0.0000:    YES   
*:          10379:CCCCCC[C](C)(NC(N)=O)C(O)=O                                                                                                                                                                                               :      7.4364:     12.0630:     12.0676:     -0.0046:      0.0000:    YES   
*:          10433:CC[C](C)(O)C=C[C](C)(O)CC                                                                                                                                                                                                 :      3.5985:      5.9550:      7.8248:     -1.8698:      0.0000:    YES   
*:          10443:CCCCOC(=O)[CH](C)CCC                                                                                                                                                                                                      :      0.4746:      2.8960:      4.3712:     -1.4752:      0.0000:    YES   
*:          10448:CCCCCC1(C)OCCCO1                                                                                                                                                                                                          :      0.9975:      3.7900:      4.9493:     -1.1593:      0.0000:    YES   
*:          10516:CC(CO)(CO)CN1CCCCC1                                                                                                                                                                                                       :      3.8069:      9.8070:      8.0552:      1.7518:      0.0000:    YES   
*:          10521:CC(C)C[CH](C)NC(=O)OC(C)C                                                                                                                                                                                                 :      3.7074:      6.2000:      7.9452:     -1.7452:      0.0000:    YES   
*:          10532:CCCC[CH](CC)CCC                                                                                                                                                                                                           :     -1.5522:     -0.7240:      2.1305:     -2.8545:      0.0000:    YES   
*:          10569:CCOC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                                  :      1.1636:      7.9550:      5.1329:      2.8221:      0.0000:    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   
*:          10584:SCCCCCCCCCCS                                                                                                                                                                                                              :     -0.1738:      2.9240:      3.6544:     -0.7304:      0.0000:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                                                               :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10605:CN(C)CCC(=O)OCC[N+](C)(C)C                                                                                                                                                                                                :     10.5377:     18.2610:     15.4963:      2.7647:      0.0000:    YES   
*:          10613:ON1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(O)C3=O                                                                                                                                                                                   :     13.2702:     22.3090:     18.5171:      3.7919:      0.0001:    YES   
*:          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   
*:          10663:OC(=O)C(=CC1=CC=CC=C1)C#N                                                                                                                                                                                                 :      4.4466:     10.5410:      8.7624:      1.7786:      0.0001:    YES   
*:          10687:OC1=NC2=C(C=C1)C=C3OCOC3=C2                                                                                                                                                                                               :      5.2536:     13.0800:      9.6546:      3.4254:      0.0001:    YES   
*:          10697:OC(=O)CC1=C(SC2=C1C=CC=C2)[N+]([O-])=O                                                                                                                                                                                    :      4.7194:     11.0340:      9.0639:      1.9701:      0.0001:    YES   
*:          10704:OC1=C(C=C2C=C(C=CC2=C1N=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                           :     13.4803:     21.9030:     18.7494:      3.1536:      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   
*:          10916:O=C1N[CH](CC2=CC=CC=C2)C(=O)O1                                                                                                                                                                                            :      5.1260:      7.9000:      9.5135:     -1.6135:      0.0000:    YES   
*:          10939:COC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                       :      3.3158:      7.7880:      7.5123:      0.2757:      0.0000:    YES   
*:          10943:CC(=O)CC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.7100:     10.5850:      7.9480:      2.6370:      0.0000:    YES   
*:          10955:NC1=C2C(=CC=CC2=C(C=C1)S(O)(=O)=O)O                                                                                                                                                                                       :     10.6002:     17.0440:     15.5654:      1.4786:      0.0001:    YES   
*:          10985:NC1=C2C=CC(=CC2=CC=C1S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                :     13.6002:     19.3910:     18.8820:      0.5090:      0.0001:    YES   
*:          10993:NC1=C(C=CC2=C(C=CC(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                           :     15.5065:     23.3750:     20.9894:      2.3856:      0.0001:    YES   
*:          10999:CN1C=CC(=S)C2=C1C=CC=C2                                                                                                                                                                                                   :      1.4583:      4.2580:      5.4587:     -1.2007:      0.0001:    YES   
*:          11003:N(C1=CC=CC=N1)C2=NC=CC=C2                                                                                                                                                                                                 :      4.3863:     11.7450:      8.6957:      3.0493:      0.0000:    YES   
*:          11008:NC1=NC(=CC(=N1)C2=CC=CC=C2)O                                                                                                                                                                                              :      7.0083:     10.5350:     11.5944:     -1.0594:      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   
*:          11042:NNC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                :      5.9931:     12.0440:     10.4721:      1.5719:      0.0000:    YES   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                                                                                              :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11055:CC(=O)NC1=C2N=CC=CC2=CC(=C1)O                                                                                                                                                                                             :      7.4514:     16.0860:     12.0843:      4.0017:      0.0000:    YES   
*:          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   
*:          11084:CC1=NN(C2=CC=CC=C2)C(=C1C#N)N                                                                                                                                                                                             :      7.9374:     13.2960:     12.6215:      0.6745:      0.0001:    YES   
*:          11123:CC(C)=C1OC(=O)C2=C1C=CC=C2                                                                                                                                                                                                :      2.4628:      3.9390:      6.5692:     -2.6302:      0.0000:    YES   
*:          11139:CC(C=O)=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                               :      4.2840:      8.5350:      8.5826:     -0.0476:      0.0000:    YES   
*:          11166:CC1=CC(=C2C=CC=C(C)C2=N1)O                                                                                                                                                                                                :      3.5780:     10.0590:      7.8021:      2.2569:      0.0000:    YES   
*:          11177:O=C(C[N+]1=CC=CC=C1)C2=CC=CS2                                                                                                                                                                                             :      8.2600:     13.9630:     12.9782:      0.9848:      0.0001:    YES   
*:          11178:CC[CH]1SC(=S)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                           :      3.4031:      6.6250:      7.6087:     -0.9837:      0.0001:    YES   
*:          11195:CC1=CC=C(C=C1)N2C(=O)CCC2=O                                                                                                                                                                                               :      4.3196:      6.8420:      8.6219:     -1.7799:      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   
*:          11226:CC(C=CC1=CC=CO1)=NNC(=O)CC#N                                                                                                                                                                                              :      7.2045:     12.0150:     11.8113:      0.2037:      0.0001:    YES   
*:          11229:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=N2                                                                                                                                                                                     :      8.2571:     14.7990:     12.9750:      1.8240:      0.0001:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                          :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    YES   
*:          11318:CC1=NC(=CN=C1)NS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                    :      8.7618:     13.3080:     13.5329:     -0.2249:      0.0001:    YES   
*:          11338:CC(=O)C1=CC2=C(CCC2)C=C1                                                                                                                                                                                                  :      1.6126:      5.1560:      5.6293:     -0.4733:      0.0000:    YES   
*:          11344:C=CCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                    :      1.7291:      4.7300:      5.7581:     -1.0281:      0.0000:    YES   
*:          11364:CC[CH]1CC2=C(C=C(O)C=C2)C1=O                                                                                                                                                                                              :      3.5304:      9.0580:      7.7495:      1.3085:      0.0000:    YES   
*:          11368:COC1=CC2=C(C=C1)C(=O)CCC2                                                                                                                                                                                                 :      2.3106:      6.4260:      6.4010:      0.0250:      0.0000:    YES   
*:          11387:COC(=O)[CH]1O[C]1(C)C2=CC=CC=C2                                                                                                                                                                                           :      2.6568:      6.6640:      6.7837:     -0.1197:      0.0001:    YES   
*:          11403:COC1=CC2=C(OCO2)C=C1CC=C                                                                                                                                                                                                  :      4.0156:      6.2700:      8.2859:     -2.0159:      0.0000:    YES   
*:          11404:C=CCOC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                   :      3.2944:      4.1820:      7.4886:     -3.3066:      0.0000:    YES   
*:          11410:OC(=O)CCC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                :      4.4516:      9.8540:      8.7679:      1.0861:      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   
*:          11431:C1CN=C(C1)CC2=CC=CC=C2                                                                                                                                                                                                    :      1.6513:      3.3940:      5.6721:     -2.2781:      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   
*:          11468:CC=CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                 :      3.8525:      7.5990:      8.1056:     -0.5066:      0.0000:    YES   
*:          11507:CC(=O)N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                           :      6.3569:     12.4080:     10.8742:      1.5338:      0.0000:    YES   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                               :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11572:CCN(CCO)C(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                      :      8.2614:     16.9710:     12.9797:      3.9913:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                              :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11596:CCCC1=NC2=CC(=CC=C2N1)C                                                                                                                                                                                                   :      3.6048:      6.1040:      7.8318:     -1.7278:      0.0000:    YES   
*:          11603:CC1(C)CC(=O)N(N1)C2=CC=CC=C2                                                                                                                                                                                              :      5.2999:      9.3870:      9.7057:     -0.3187:      0.0000:    YES   
*:          11617:[O-][N+](=O)C1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                         :      3.9809:      6.4570:      8.2475:     -1.7905:      0.0000:    YES   
*:          11630:CC1(C(=O)NC(=S)NC1=O)C2=CCCCC2                                                                                                                                                                                            :      6.3985:      8.5360:     10.9203:     -2.3843:      0.0001:    YES   
*:          11669:OC1=C2N=CN(C3CCCCC3)C2=NC=N1                                                                                                                                                                                              :      7.0930:     12.0960:     11.6881:      0.4079:      0.0001:    YES   
*:          11704:CCC(=CCO)C1=CC=CC=C1                                                                                                                                                                                                      :      1.4690:      6.4830:      5.4705:      1.0125:      0.0000:    YES   
*:          11729:COC1=C(OC)C=C(CC=C)C=C1                                                                                                                                                                                                   :      1.9138:      4.5640:      5.9622:     -1.3982:      0.0000:    YES   
*:          11734:COC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                 :      1.8432:      4.1710:      5.8843:     -1.7133:      0.0000:    YES   
*:          11737:COC1=CC=C(C[CH](C)C=O)C=C1                                                                                                                                                                                                :      1.1661:      6.2430:      5.1356:      1.1074:      0.0000:    YES   
*:          11738:C1COC(CCC2=CC=CC=C2)O1                                                                                                                                                                                                    :      2.3956:      5.4990:      6.4949:     -0.9959:      0.0000:    YES   
*:          11747:O=CCCCOCC1=CC=CC=C1                                                                                                                                                                                                       :      0.6189:      6.9470:      4.5307:      2.4163:      0.0000:    YES   
*:          11754:CCC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                :      3.2032:      6.9870:      7.3877:     -0.4007:      0.0000:    YES   
*:          11767:CC(C)O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                             :      5.6851:      8.1900:     10.1315:     -1.9415:      0.0000:    YES   
*:          11787:COC1=C(O)C=CC(=C1)CCC(C)=O                                                                                                                                                                                                :      3.6684:     10.4850:      7.9020:      2.5830:      0.0000:    YES   
*:          11832:CCCOC(=O)[CH](CC1=CC=CS1)C(O)=O                                                                                                                                                                                           :      5.5250:      9.8730:      9.9545:     -0.0815:      0.0001:    YES   
*:          11837:COC1=CC(=O)C=C(OC)C1(O)CC(C)=O                                                                                                                                                                                            :      6.1311:     14.4990:     10.6246:      3.8744:      0.0000:    YES   
*:          11863:CC1=CC=C(C=C1)N2CC[CH](O)C2                                                                                                                                                                                               :      4.5036:      8.5700:      8.8254:     -0.2554:      0.0000:    YES   
*:          11911:CC1=C(C=C(C(=C1)O)C(C)(C)C)N=O                                                                                                                                                                                            :      3.8622:      7.7770:      8.1162:     -0.3392:      0.0000:    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   
*:          11918:CC(C)COC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                :      3.5148:      7.5420:      7.7322:     -0.1902:      0.0000:    YES   
*:          11936:CCOC(=O)[CH](C#N)[CH]1CCCC=C1                                                                                                                                                                                             :      3.0956:      6.6880:      7.2688:     -0.5808:      0.0001:    YES   
*:          11937:COC(=O)CCC1=CC=C(CN)C=C1                                                                                                                                                                                                  :      3.9388:      8.6720:      8.2010:      0.4710:      0.0000:    YES   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                             :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11974:CCCCN(C(S)=S)C1=CC=CC=C1                                                                                                                                                                                                  :      0.9964:      2.6720:      4.9480:     -2.2760:      0.0000:    YES   
*:          11979:CCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                               :      4.9924:      8.4500:      9.3658:     -0.9158:      0.0001:    YES   
*:          11989:CCC=NNS(=O)(=O)C1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                       :      6.8954:     11.6420:     11.4696:      0.1724:      0.0001:    YES   
*:          12006:CCNC1=C2C=NN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                          :      9.3996:     14.3090:     14.2380:      0.0710:      0.0001:    YES   
*:          12007:CCN(CC)C(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                           :     10.2246:     15.5360:     15.1501:      0.3859:      0.0001:    YES   
*:          12040:CN(C)CC(=O)NC1=C(C)C=CC=C1                                                                                                                                                                                                :      5.8374:     10.1710:     10.3000:     -0.1290:      0.0000:    YES   
*:          12044:CC(C)CCON=CC1=CC=NC=C1                                                                                                                                                                                                    :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12057:CCCCNCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                           :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12067:CN(C)S(=O)(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                                           :      6.9547:      5.9510:     11.5351:     -5.5841:      0.0001:    YES   
*:          12071:NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2                                                                                                                                                                                           :      6.7457:      9.1300:     11.3040:     -2.1740:      0.0001:    YES   
*:          12072:CCCCS(=O)(=O)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                           :      6.8221:      6.9030:     11.3886:     -4.4856:      0.0001:    YES   
*:          12087:CCOC(=O)N1C(=O)NC(=O)C(CC)(CC)C1=O                                                                                                                                                                                        :      8.1970:     14.2600:     12.9085:      1.3515:      0.0000:    YES   
*:          12095:CCCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                         :      9.3811:     11.3640:     14.2176:     -2.8536:      0.0001:    YES   
*:          12098:NNC(=O)CC(CC(=O)NN)C1=CC=CC=C1                                                                                                                                                                                            :      9.6056:     17.1750:     14.4659:      2.7091:      0.0000:    YES   
*:          12100:CCC(CC)C=NNC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                                                                                      :      4.4272:      9.9670:      8.7409:      1.2261:      0.0001:    YES   
*:          12114:CCN(CC)C(=O)CSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                        :     12.0297:     15.4390:     17.1457:     -1.7067:      0.0001:    YES   
*:          12181:CCOC=C(C(=O)OCC)C(=O)C(=O)OCC                                                                                                                                                                                             :      6.2315:      9.9210:     10.7356:     -0.8146:      0.0000:    YES   
*:          12184:CC1=C(S)C=CC(=C1)C(C)(C)C                                                                                                                                                                                                 :      0.1369:      2.8270:      3.9979:     -1.1709:      0.0000:    YES   
*:          12190:CCN(CC)C1=C(C)C=CC=C1                                                                                                                                                                                                     :      2.0262:      3.7770:      6.0866:     -2.3096:      0.0000:    YES   
*:          12192:CC(C)CCNC1=CC=CC=C1                                                                                                                                                                                                       :      2.4502:      4.8860:      6.5553:     -1.6693:      0.0000:    YES   
*:          12255:CCCCNC1=CC=C(C=C1)C(=O)NN                                                                                                                                                                                                 :      7.4786:     13.7750:     12.1143:      1.6607:      0.0000:    YES   
*:          12270:CC[CH](C)N1N=CC2=C1N=CN=C2N(C)C                                                                                                                                                                                           :      5.6320:      9.8100:     10.0728:     -0.2628:      0.0001:    YES   
*:          12279:CCCCCCSC1=NC2=C(N)N=CN=C2N1                                                                                                                                                                                               :      8.2297:     14.0740:     12.9448:      1.1292:      0.0001:    YES   
*:          12280:CCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                               :      8.2770:      8.9360:     12.9970:     -4.0610:      0.0001:    YES   
*:          12337:CCN(CC)CCN1N=CC2=C1N=CN=C2N                                                                                                                                                                                               :      8.0748:     14.7670:     12.7735:      1.9935:      0.0001:    YES   
*:          12357:CC(C)=C[CH]1[CH](COC=O)C1(C)C                                                                                                                                                                                             :      0.8482:      2.8510:      4.7842:     -1.9332:      0.0000:    YES   
*:          12376:CC(=O)OC[CH]1COC2(CCCCC2)O1                                                                                                                                                                                               :      4.1883:      6.8930:      8.4768:     -1.5838:      0.0000:    YES   
*:          12381:CCOC(=O)CCC(=O)CCC(=O)OCC                                                                                                                                                                                                 :      4.4453:      9.0590:      8.7610:      0.2980:      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   
*:          12440:C1CCC(CC1)CCCCC2=NN=NN2                                                                                                                                                                                                   :      3.0927:      5.4190:      7.2656:     -1.8466:      0.0000:    YES   
*:          12458:OC(=O)CCCCC1CCCCC1                                                                                                                                                                                                        :      0.5193:      5.5100:      4.4206:      1.0894:      0.0000:    YES   
*:          12486:CCCCCCCC(=O)OCC=C                                                                                                                                                                                                         :      1.6068:      2.9000:      5.6229:     -2.7229:      0.0000:    YES   
*:          12518:CCCCCC[CH](C)C(C(O)=O)C(O)=O                                                                                                                                                                                              :      5.0492:     10.4060:      9.4286:      0.9774:      0.0000:    YES   
*:          12539:CCCN(CCC)CC#CCC                                                                                                                                                                                                           :      1.3994:      4.6580:      5.3936:     -0.7356:      0.0001:    YES   
*:          12550:N[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                                  :      3.3231:      8.1970:      7.5203:      0.6767:      0.0000:    YES   
*:          12622:CCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                   :      0.6264:      3.6680:      4.5390:     -0.8710:      0.0000:    YES   
*:          12632:CCC(CC)OC(=O)C(CC)CC                                                                                                                                                                                                      :      1.2106:      2.7720:      5.1849:     -2.4129:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                                        :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12653:CCCCCOC(=O)CCCCC                                                                                                                                                                                                          :      0.3525:      2.7720:      4.2362:     -1.4642:      0.0000:    YES   
*:          12657:CC(C)CCC[CH](C)COC(C)=O                                                                                                                                                                                                   :     -0.7049:      2.7720:      3.0672:     -0.2952:      0.0000:    YES   
*:          12663:CCCC[CH](CC)COC(=O)[CH](C)O                                                                                                                                                                                               :      1.8700:      3.5780:      5.9138:     -2.3358:      0.0000:    YES   
*:          12709:CC(C)N1CCN(CCCO)C[CH]1C                                                                                                                                                                                                   :      4.3716:     11.7960:      8.6794:      3.1166:      0.0000:    YES   
*:          12737:CCCCCCCCCCCN                                                                                                                                                                                                              :      0.3791:      3.8890:      4.2656:     -0.3766:      0.0000:    YES   
*:          12739:CCCCN(CCC)CCCC                                                                                                                                                                                                            :      0.9874:      3.4530:      4.9381:     -1.4851:      0.0000:    YES   
*:          12790:COC1=CC=C(C=C1)C=C(C#N)C#N                                                                                                                                                                                                :      5.2451:      9.0900:      9.6452:     -0.5552:      0.0001:    YES   
*:          12803:OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                           :      7.4387:     16.1320:     12.0702:      4.0618:      0.0001:    YES   
*:          12828:SC1=C2N=C(NC3=CC=CC=C3)SC2=NC=N1                                                                                                                                                                                          :      8.0375:     12.8270:     12.7322:      0.0948:      0.0001:    YES   
*:          12840:CC1=CC(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                               :      2.9952:      8.5100:      7.1578:      1.3522:      0.0000:    YES   
*:          12843:OC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                 :      3.1364:      7.9750:      7.3139:      0.6611:      0.0000:    YES   
*:          12847:O=C1CC(=CC2=CC=CC=C2)C(=O)O1                                                                                                                                                                                              :      3.8682:      6.3590:      8.1229:     -1.7639:      0.0000:    YES   
*:          12850:COC1=CC(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                              :      3.5855:      8.8890:      7.8104:      1.0786:      0.0000:    YES   
*:          12873:O=C1C=CC(=O)N1CC2=CC=CC=C2                                                                                                                                                                                                :      3.7365:      8.9510:      7.9773:      0.9737:      0.0000:    YES   
*:          12960:OC1=CC(=C(C=C1)N=NC2=CC=CC=C2)O                                                                                                                                                                                           :      6.3563:     12.7990:     10.8736:      1.9254:      0.0000:    YES   
*:          12968:[O-][N+](=O)C1=CC=C(CC2=NC=CC=C2)C=C1                                                                                                                                                                                     :      4.0425:      8.6060:      8.3157:      0.2903:      0.0001:    YES   
*:          12979:NC(=O)[CH](C#N)[CH]1CC(=O)OC2=C1C=CC=C2                                                                                                                                                                                   :      8.4415:     14.5780:     13.1788:      1.3992:      0.0001:    YES   
*:          13000:OC1=CC(=C(N=NC2=CC=C(C=C2)S(O)(=O)=O)C(=C1)O)O                                                                                                                                                                            :     14.1122:     23.1110:     19.4480:      3.6630:      0.0001:    YES   
*:          13004:S=C(NC1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                              :      2.8939:      9.5480:      7.0458:      2.5022:      0.0001:    YES   
*:          13009:C(N1C=NC2=C1N=CN=C2)C3=CC=CC=C3                                                                                                                                                                                           :      6.4976:      9.4660:     11.0298:     -1.5638:      0.0001:    YES   
*:          13018:O=C(NN=CC1=CC=NC=C1)C2=CC=NC=C2                                                                                                                                                                                           :      6.7768:     15.0870:     11.3385:      3.7485:      0.0001:    YES   
*:          13041:CC1=CC=C(SC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                          :      7.5828:     10.3040:     12.2296:     -1.9256:      0.0001:    YES   
*:          13045:SC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                          :      7.3669:      8.8890:     11.9909:     -3.1019:      0.0001:    YES   
*:          13086:OC1=C(C=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                              :      4.3932:     11.3490:      8.7033:      2.6457:      0.0000:    YES   
*:          13090:OC(=O)CSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                             :      3.8323:      9.9430:      8.0832:      1.8598:      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   
*:          13111:CC(=O)C1=C2OC(=O)C=C(C)C2=CC=C1O                                                                                                                                                                                          :      5.3047:      8.5850:      9.7110:     -1.1260:      0.0000:    YES   
*:          13112:CCOC(=O)C1=C(O)C2=CC=CC=C2C1=O                                                                                                                                                                                            :      6.1235:     12.2170:     10.6163:      1.6007:      0.0000:    YES   
*:          13131:CC1=C(N=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      1.9637:      6.2230:      6.0174:      0.2056:      0.0000:    YES   
*:          13140:NC1=CC2=C3C(=CC=CC3=C1O)CC2                                                                                                                                                                                               :      5.5021:     10.9830:      9.9293:      1.0537:      0.0001:    YES   
*:          13165:CNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                               :      6.7056:      8.5030:     11.2597:     -2.7567:      0.0000:    YES   
*:          13167:CC(=O)NC1=C2C=CC=CC2=C(O)C=C1                                                                                                                                                                                             :      7.2566:     13.2030:     11.8689:      1.3341:      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   
*:          13176:CCOC1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                                                                            :      5.3445:     11.0030:      9.7550:      1.2480:      0.0000:    YES   
*:          13182:NC(=O)C1=CC=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                            :      5.3037:     11.9280:      9.7099:      2.2181:      0.0000:    YES   
*:          13189:COC1=CC=C(C=C1OC)C=C2SC(=S)NC2=O                                                                                                                                                                                          :      4.5479:     11.1420:      8.8744:      2.2676:      0.0001:    YES   
*:          13206:CC(=O)NC1=C2C(=CC=CC2=C(C=C1)S(O)(=O)=O)O                                                                                                                                                                                 :     12.2387:     19.5330:     17.3768:      2.1562:      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   
*:          13225:NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                  :     10.0919:     14.6140:     15.0034:     -0.3894:      0.0001:    YES   
*:          13230:CC(=O)OC1=C2C=CC(=CC2=C(OC(C)=O)N=N1)N                                                                                                                                                                                    :      9.6826:     13.8450:     14.5509:     -0.7059:      0.0001:    YES   
*:          13242:C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                          :      9.6823:     13.9140:     14.5506:     -0.6366:      0.0001:    YES   
*:          13253:CC1=C(NC2=C3C=NNC3=NC=N2)C=CC=C1                                                                                                                                                                                          :      9.2707:     13.3770:     14.0956:     -0.7186:      0.0001:    YES   
*:          13255:COC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                         :     10.1961:     14.6400:     15.1186:     -0.4786:      0.0001:    YES   
*:          13265:NC1=C2N=C(NC2=NC=N1)SCC3=CC=CC=C3                                                                                                                                                                                         :      9.4210:     15.7830:     14.2617:      1.5213:      0.0001:    YES   
*:          13288:OC1=CC2=C(C=C1)N=C3CCCCC3=N2                                                                                                                                                                                              :      3.7499:     10.5510:      7.9921:      2.5589:      0.0001:    YES   
*:          13290:NC1=CC=C(C=C1)S(=O)C2=CC=C(N)C=C2                                                                                                                                                                                         :      6.4210:     15.6070:     10.9451:      4.6619:      0.0001:    YES   
*:          13310:CC1=CN(CC2=CC=CC=C2)C(=O)NC1=O                                                                                                                                                                                            :      7.9440:     10.6180:     12.6288:     -2.0108:      0.0000:    YES   
*:          13375:NC(=O)CN1C(=O)CN(N=CC2=CC=CC=C2)C1=O                                                                                                                                                                                      :     11.0728:     14.6480:     16.0879:     -1.4399:      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   
*:          13380:OCC1=C[CH](C=NNC2=CC=C(C=N2)[N+]([O-])=O)C(=CO1)O                                                                                                                                                                         :      9.5958:     15.6110:     14.4549:      1.1561:      0.0001:    YES   
*:          13386:NNC1=C2N(CC3=CC=CC=C3)C=NC2=NC=N1                                                                                                                                                                                         :     10.3959:     15.2970:     15.3395:     -0.0425:      0.0001:    YES   
*:          13389:COC1=CC=C(C=C1)N2C=NC3=C(N)N=C(N)N=C23                                                                                                                                                                                    :     11.7249:     16.7240:     16.8088:     -0.0848:      0.0001:    YES   
*:          13408:CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                :      3.4412:      6.0010:      7.6508:     -1.6498:      0.0000:    YES   
*:          13417:CC(=O)C(C(C)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                           :      3.1825:     11.3530:      7.3649:      3.9881:      0.0000:    YES   
*:          13419:C[CH](C(O)=O)C(=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                       :      6.8772:     12.6990:     11.4495:      1.2495:      0.0000:    YES   
*:          13420:COC(=O)C#CC1=C(OC)C(=CC=C1)OC                                                                                                                                                                                             :      5.3270:      8.0770:      9.7356:     -1.6586:      0.0001:    YES   
*:          13430:CCOC(=O)C1=C(C)OC2=C1C=C(O)C=C2                                                                                                                                                                                           :      6.3858:      9.2880:     10.9062:     -1.6182:      0.0000:    YES   
*:          13441:CN(C)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                  :      3.4525:      5.0780:      7.6633:     -2.5853:      0.0000:    YES   
*:          13448:CC1=C(OCC=C)C(=CC(=C1)C#N)C                                                                                                                                                                                               :      4.3301:      5.3080:      8.6335:     -3.3255:      0.0001:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                                                                            :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13478:CC(C)=C(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                          :      7.0225:     11.7100:     11.6101:      0.0999:      0.0000:    YES   
*:          13483:CCOC(=O)CC(=O)C=CC1=CC=NC=C1                                                                                                                                                                                              :      4.0277:     11.3150:      8.2993:      3.0157:      0.0000:    YES   
*:          13485:CC(=O)NC1=CC=C(C=C1)C(=O)CCC(O)=O                                                                                                                                                                                         :      7.9783:     15.9550:     12.6668:      3.2882:      0.0000:    YES   
*:          13494:OC(=O)C[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                    :     10.1685:     16.9870:     15.0881:      1.8989:      0.0000:    YES   
*:          13532:C(NCC1=CC=CC=C1)C2=CC=CN2                                                                                                                                                                                                 :      5.4021:      9.7380:      9.8187:     -0.0807:      0.0000:    YES   
*:          13575:NC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                    :     10.7649:     17.6090:     15.7475:      1.8615:      0.0001:    YES   
*:          13604:CNC1=CC(=NC(=N1)N)SCC2=CC=CC=C2                                                                                                                                                                                           :      8.3142:      9.5850:     13.0381:     -3.4531:      0.0001:    YES   
*:          13630:OC(=O)CC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                :      2.2296:      7.3790:      6.3114:      1.0676:      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   
*:          13725:CCCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                  :      1.7796:      5.1160:      5.8139:     -0.6979:      0.0001:    YES   
*:          13747:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=O                                                                                                                                                                                           :      3.6705:     10.4520:      7.9043:      2.5477:      0.0000:    YES   
*:          13818:CCC[CH](C)OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                 :      3.6100:      6.3720:      7.8374:     -1.4654:      0.0001:    YES   
*:          13832:CCOC(=O)C1=C(C)C(=C(N1)C=O)C(=O)OCC                                                                                                                                                                                       :      7.1271:     11.7380:     11.7258:      0.0122:      0.0000:    YES   
*:          13834:COC1=C(C=CC=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                                  :      4.0850:      9.9710:      8.3626:      1.6084:      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   
*:          13858:C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C                                                                                                                                                                                            :      7.1879:      6.3680:     11.7929:     -5.4249:      0.0000:    YES   
*:          13888:C1CCC2=NC3=C(CCCC3)N=C2C1                                                                                                                                                                                                 :      3.1580:      5.5830:      7.3378:     -1.7548:      0.0001:    YES   
*:          13889:CN(C)CC1=C(C)NC2=C1C=CC=C2                                                                                                                                                                                                :      5.5209:      9.2720:      9.9500:     -0.6780:      0.0000:    YES   
*:          13891:CNC[CH](O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                                                                            :      8.2886:     12.6400:     13.0098:     -0.3698:      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   
*:          13961:COC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)OC                                                                                                                                                                      :     15.4881:     19.0380:     20.9691:     -1.9311:      0.0002:    YES   
*:          13972:OC1=CC=C(C=C1)C2CCCCC2                                                                                                                                                                                                    :      1.1568:      5.9510:      5.1254:      0.8256:      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   
*:          14017:CC1=CC=CC(=C1)OC[CH]2CCCO2                                                                                                                                                                                                :      2.7348:      6.2720:      6.8699:     -0.5979:      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   
*:          14074:CC(C)COC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                            :      3.7617:      5.2870:      8.0052:     -2.7182:      0.0000:    YES   
*:          14077:CCCOC(=O)[CH](O)CC1=CC=CC=C1                                                                                                                                                                                              :      3.8202:      5.2870:      8.0699:     -2.7829:      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   
*:          14111:CCOC(=O)C1=C(OC)C=C(C)C=C1OC                                                                                                                                                                                              :      3.9041:      6.7500:      8.1626:     -1.4126:      0.0000:    YES   
*:          14152:C[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                                             :      3.0058:      8.0670:      7.1695:      0.8975:      0.0000:    YES   
*:          14156:CCNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                :      4.0198:      7.9000:      8.2906:     -0.3906:      0.0000:    YES   
*:          14174:O=C(CCN1CCCCC1)C2=CC=CS2                                                                                                                                                                                                  :      2.4733:      8.4410:      6.5808:      1.8602:      0.0001:    YES   
*:          14180:CC(C)OC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                            :      4.3783:      7.1670:      8.6868:     -1.5198:      0.0000:    YES   
*:          14202:COC1=CC2=C(C=C1OC)[CH](C)NCC2                                                                                                                                                                                             :      4.0659:      8.5170:      8.3415:      0.1755:      0.0000:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                                              :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14210:CC(C)OC(=O)NC1=C(C)C(=CC=C1)C                                                                                                                                                                                             :      5.2483:      7.3290:      9.6486:     -2.3196:      0.0000:    YES   
*:          14231:CCOC(=O)[CH](N)CC1=CC=C(OC)C=C1                                                                                                                                                                                           :      4.9686:      8.5190:      9.3395:     -0.8205:      0.0000:    YES   
*:          14252:CN1CCN(CC1)C(=O)C2=CC=C(N)C=C2                                                                                                                                                                                            :      7.9616:     14.9630:     12.6483:      2.3147:      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   
*:          14316:CC(=O)N1CC[N+](C)(C)C2=C1C=CC=C2                                                                                                                                                                                          :      9.4535:     18.1640:     14.2977:      3.8663:      0.0000:    YES   
*:          14330:CC1=CC(=CC=C1)NS(=O)(=O)N2CCCCC2                                                                                                                                                                                          :      4.9960:      7.0150:      9.3698:     -2.3548:      0.0001:    YES   
*:          14333:CCC[CH](C)C1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                                                        :      7.2015:     12.0780:     11.8080:      0.2700:      0.0000:    YES   
*:          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   
*:          14383:CCC(C)(C)C1=CC=C(OC)C=C1                                                                                                                                                                                                  :      1.0124:      2.9630:      4.9657:     -2.0027:      0.0000:    YES   
*:          14392:CC(C)=C1[CH]2CC[CH]1[CH]3COC[CH]23                                                                                                                                                                                        :     -0.0931:      3.7120:      3.7436:     -0.0316:      0.0001:    YES   
*:          14417:C[CH]1C=CCC[CH]1CC(=C)OC(C)=O                                                                                                                                                                                             :      1.0891:      2.2880:      5.0506:     -2.7626:      0.0000:    YES   
*:          14429:OC(=O)C=C(CCC1CCCCC1)C(O)=O                                                                                                                                                                                               :      4.1062:     11.1680:      8.3861:      2.7819:      0.0000:    YES   
*:          14431:COC(=O)C=C1CCCC[C]1(C)C(=O)OC                                                                                                                                                                                             :      3.5020:      6.1310:      7.7181:     -1.5871:      0.0000:    YES   
*:          14444:CCOC(=O)[CH](S[CH](C(C)=O)C(=O)OCC)C(C)=O                                                                                                                                                                                 :      4.5450:     14.4500:      8.8712:      5.5788:      0.0000:    YES   
*:          14491:CCNC[CH](O)CC1=C(OC)C=CC=C1                                                                                                                                                                                               :      6.2132:     11.1670:     10.7154:      0.4516:      0.0000:    YES   
*:          14493:CC(C)C1=CC(=C(C=C1)C(C)C)S(N)(=O)=O                                                                                                                                                                                       :      3.8980:      5.7960:      8.1558:     -2.3598:      0.0000:    YES   
*:          14530:CCCCN1C=NC2=C1N=C(N)N=C2SC(C)C                                                                                                                                                                                            :      7.4098:      7.6060:     12.0382:     -4.4322:      0.0001:    YES   
*:          14535:CC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                             :      7.6072:     16.5420:     12.2565:      4.2855:      0.0000:    YES   
*:          14593:O=C(OC1CCCC1)C2CCCCC2                                                                                                                                                                                                     :      1.2887:      3.3600:      5.2712:     -1.9112:      0.0000:    YES   
*:          14618:CCOC(=O)C([CH]1CCCCO1)C(=O)OCC                                                                                                                                                                                            :      4.1954:      8.8300:      8.4847:      0.3453:      0.0000:    YES   
*:          14630:CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC                                                                                                                                                                                          :      8.4608:      9.1940:     13.2002:     -4.0062:      0.0000:    YES   
*:          14643:CCCCCCCCC(=O)OCCC#N                                                                                                                                                                                                       :      3.0413:      6.1540:      7.2088:     -1.0548:      0.0001:    YES   
*:          14675:CCCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                          :      9.0469:     10.8860:     13.8482:     -2.9622:      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   
*:          14689:C=CCNC(=N)SCCCCSC(=N)NCC=C                                                                                                                                                                                                :      8.1866:     14.8100:     12.8970:      1.9130:      0.0001:    YES   
*:          14707:OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                                                                     :     19.2464:     21.3500:     25.1240:     -3.7740:      0.0001:    YES   
*:          14758:CCCCCC[C](C)(OC(C)=O)C(C)=O                                                                                                                                                                                               :      1.4400:      5.2170:      5.4385:     -0.2215:      0.0000:    YES   
*:          14761:CC(C)[CH]1CC[CH](C)C[CH]1OCC(O)=O                                                                                                                                                                                         :      2.0740:      6.5920:      6.1393:      0.4527:      0.0000:    YES   
*:          14766:CCOC(=O)C(CC)(C(C)C)C(=O)OCC                                                                                                                                                                                              :      3.0329:      5.5190:      7.1995:     -1.6805:      0.0000:    YES   
*:          14793:CN[CH](C[CH](C)CC(C)(C)C)C#C                                                                                                                                                                                              :      0.9743:      4.4560:      4.9236:     -0.4676:      0.0001:    YES   
*:          14797:CCCC#CCN(CCC)CCC                                                                                                                                                                                                          :      1.2533:      4.5350:      5.2321:     -0.6971:      0.0001:    YES   
*:          14804:OCCCN1CCCC12CCCCC2                                                                                                                                                                                                        :      1.9569:      8.4790:      6.0100:      2.4690:      0.0000:    YES   
*:          14814:C[CH](O)C[N+]1(C)C[CH]2[CH]3CC[CH](O3)[CH]2C1                                                                                                                                                                             :      9.9394:     20.0540:     14.8348:      5.2192:      0.0001:    YES   
*:          14819:CCCCCC[C](C)(CC(N)=O)CC(O)=O                                                                                                                                                                                              :      4.5969:     11.9710:      8.9285:      3.0425:      0.0000:    YES   
*:          14831:C[CH](CCNCCC#N)CC(C)(C)C                                                                                                                                                                                                  :      3.6511:      7.0540:      7.8829:     -0.8289:      0.0001:    YES   
*:          14841:CCN(CC)CCOC(=O)N1CCCCC1                                                                                                                                                                                                   :      4.3059:      9.6420:      8.6068:      1.0352:      0.0000:    YES   
*:          14843:N[CH](CCCCNC1CCCCC1)C(O)=O                                                                                                                                                                                                :      6.0900:     11.8450:     10.5792:      1.2658:      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   
*:          14892:CCCCCCCC(=O)OCCCC                                                                                                                                                                                                         :      1.1815:      2.6480:      5.1527:     -2.5047:      0.0000:    YES   
*:          14909:CCCCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                                    :      0.7613:      3.5440:      4.6881:     -1.1441:      0.0000:    YES   
*:          14920:COC(OC)[CH](O)[CH](C)CCC=C(C)C                                                                                                                                                                                            :      3.1629:      7.6090:      7.3432:      0.2658:      0.0000:    YES   
*:          14924:CCCCCCCCCS(=O)(=O)CCC(O)=O                                                                                                                                                                                                :      4.5789:      9.2260:      8.9086:      0.3174:      0.0000:    YES   
*:          14976:CCCC(O)(CCC)CC(C)(C)C                                                                                                                                                                                                     :      1.0043:      4.0160:      4.9568:     -0.9408:      0.0000:    YES   
*:          14987:CCCCCC[CH](C)[CH](CC)CO                                                                                                                                                                                                   :     -1.1051:      4.0160:      2.6248:      1.3912:      0.0000:    YES   
*:          14995:CCCCCCCCCCCCS(O)(=O)=O                                                                                                                                                                                                    :      3.3152:      6.5470:      7.5115:     -0.9645:      0.0000:    YES   
*:          15009:CCCCN(CCCC)CCCC                                                                                                                                                                                                           :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15036:[O-][N+](=O)C1=C2C=CC=C3C(=O)OC(=O)C(=C23)C=C1                                                                                                                                                                            :      7.9042:      8.5020:     12.5849:     -4.0829:      0.0001:    YES   
*:          15044:OC1=C2N=CC=CC2=NC3=C(C(=C(C(=C13)O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                            :     12.1651:     19.8120:     17.2954:      2.5166:      0.0001:    YES   
*:          15054:NC1=C2C=CC=C3C(=O)OC(=O)C(=C23)C=C1                                                                                                                                                                                       :      7.9639:      9.2690:     12.6509:     -3.3819:      0.0001:    YES   
*:          15061:[O-][N+](=O)C1=C2C=CC=NC2=C3N=CC=CC3=C1                                                                                                                                                                                   :      5.9149:     12.4600:     10.3856:      2.0744:      0.0001:    YES   
*:          15075:N#CC(=CC=CC1=CC=CC=C1)C#N                                                                                                                                                                                                 :      4.2669:      7.7620:      8.5637:     -0.8017:      0.0001:    YES   
*:          15114:OC(=O)C1=C(SC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                                     :      9.6096:     15.0430:     14.4703:      0.5727:      0.0001:    YES   
*:          15143:O=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                               :      2.7620:      8.5950:      6.9000:      1.6950:      0.0000:    YES   
*:          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   
*:          15211:O=C1NN(C2=CC=CC=C2)C3=C1C=CC=C3                                                                                                                                                                                           :      5.6326:      9.9240:     10.0735:     -0.1495:      0.0001:    YES   
*:          15215:OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                         :      5.3046:      9.5290:      9.7110:     -0.1820:      0.0000:    YES   
*:          15224:NNC(=O)C1=C2OC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                         :      9.0757:     14.2720:     13.8799:      0.3921:      0.0001:    YES   
*:          15234:OC1=CC=C(C=C1C(=O)NC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                               :      6.8627:     12.2000:     11.4334:      0.7666:      0.0001:    YES   
*:          15312:CC1=C(SCC(O)=O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                     :      6.9732:     15.0860:     11.5556:      3.5304:      0.0001:    YES   
*:          15321:CC1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                                                              :      4.2550:      6.5090:      8.5506:     -2.0416:      0.0001:    YES   
*:          15359:OC(=O)CC1=CC(=NC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      4.2971:     11.3530:      8.5971:      2.7559:      0.0000:    YES   
*:          15412:CC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      1.0023:      3.3400:      4.9545:     -1.6145:      0.0000:    YES   
*:          15421:N#CCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                 :      5.5903:      9.6480:     10.0267:     -0.3787:      0.0001:    YES   
*:          15475:CCC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                                       :      8.6606:     15.9670:     13.4210:      2.5460:      0.0001:    YES   
*:          15479:C(CSC1=C2N=CNC2=NC=N1)OC3=CC=CC=C3                                                                                                                                                                                        :      9.8448:     11.8890:     14.7303:     -2.8413:      0.0001:    YES   
*:          15481:COC1=CC=C(CSC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                        :      8.5468:     11.9670:     13.2952:     -1.3282:      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   
*:          15491:COC1=C(C=CC=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                              :      6.3786:     12.9000:     10.8983:      2.0017:      0.0001:    YES   
*:          15507:CC1=CC=C(CSC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                         :      7.9564:     10.6970:     12.6426:     -1.9456:      0.0001:    YES   
*:          15525:OC1=C(OCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                               :      3.2230:      8.5720:      7.4096:      1.1624:      0.0000:    YES   
*:          15535:CC(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                          :      3.5659:     11.1530:      7.7887:      3.3643:      0.0000:    YES   
*:          15539:CC1=CC(=O)OC2=C1C=CC(=C2)OCC=C                                                                                                                                                                                            :      5.5019:      6.0730:      9.9290:     -3.8560:      0.0000:    YES   
*:          15557:C(CC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                                                                                :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15563:C(CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                                              :      6.9646:      8.4610:     11.5461:     -3.0851:      0.0000:    YES   
*:          15606:CCOC(=O)C1=C2C=C(OC)C=CC2=NC=C1                                                                                                                                                                                           :      5.3594:      9.4580:      9.7715:     -0.3135:      0.0000:    YES   
*:          15609:CC(=O)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                         :      5.4041:     10.5750:      9.8209:      0.7541:      0.0000:    YES   
*:          15610:O=C(COC1=CC=CC=C1)NCC2=CC=CO2                                                                                                                                                                                             :      5.1203:     10.2180:      9.5072:      0.7108:      0.0000:    YES   
*:          15612:CC1=CC(=CC=C1O)NS(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                      :      5.6010:     10.5720:     10.0385:      0.5335:      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   
*:          15671:CN(CC1=CC=CC=C1)C2=C3C=NNC3=NC=N2                                                                                                                                                                                         :      9.2324:     12.6000:     14.0532:     -1.4532:      0.0001:    YES   
*:          15681:CSC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N                                                                                                                                                                                        :     10.0470:      9.3130:     14.9538:     -5.6408:      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   
*:          15703:O[CH](CNC1=CC=CC=N1)C2=CC=CC=C2                                                                                                                                                                                           :      5.7649:     13.6700:     10.2198:      3.4502:      0.0001:    YES   
*:          15727:CC1=CC=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1                                                                                                                                                                                 :     10.7524:     15.7190:     15.7336:     -0.0146:      0.0001:    YES   
*:          15729:O=C1C=CC(=O)N1CCCCCN2C(=O)C=CC2=O                                                                                                                                                                                         :      7.1145:     17.2880:     11.7118:      5.5762:      0.0001:    YES   
*:          15767:C[CH]1CC2=C(C=CC=C2)C(=O)[CH]1CC(O)=O                                                                                                                                                                                     :      4.2909:     10.0800:      8.5902:      1.4898:      0.0000:    YES   
*:          15780:COC1=C(OC)C=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                            :      4.1104:      8.0000:      8.3907:     -0.3907:      0.0000:    YES   
*:          15789:O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4                                                                                                                                                                       :      7.9938:     15.4100:     12.6839:      2.7261:      0.0002:    YES   
*:          15791:COC1=C(OC)C=C(C=C1)C(=O)[CH]2COC(=O)C2                                                                                                                                                                                    :      5.1809:     10.3210:      9.5741:      0.7469:      0.0000:    YES   
*:          15795:CC(=O)OC1=CC(=C(OC(C)=O)C=C1C)OC(C)=O                                                                                                                                                                                     :      7.3639:      7.9830:     11.9875:     -4.0045:      0.0000:    YES   
*:          15815:C=CCN(CC=C)C(=O)C1=CC=CC=C1                                                                                                                                                                                               :      3.6149:      7.7350:      7.8429:     -0.1079:      0.0000:    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   
*:          15887:CCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                         :      7.3219:     11.0750:     11.9411:     -0.8661:      0.0001:    YES   
*:          15910:C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                           :      3.0011:      9.1820:      7.1643:      2.0177:      0.0001:    YES   
*:          15957:O=C(CC1=CC=CC=C1)OC[CH]2CCCO2                                                                                                                                                                                             :      2.9345:      7.6680:      7.0906:      0.5774:      0.0000:    YES   
*:          15975:CCOC(=O)[C]1(C)O[CH]1C2=CC=C(C)C=C2                                                                                                                                                                                       :      3.1248:      6.4980:      7.3011:     -0.8031:      0.0001:    YES   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                                                                          :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          16014:C[CH]1CC[CH]2NC3=C(C=CC=C3)[CH]2C1                                                                                                                                                                                        :      2.5263:      5.4320:      6.6394:     -1.2074:      0.0001:    YES   
*:          16035:OC1=CC=C(C=C1)C=NC2CCCCC2                                                                                                                                                                                                 :      2.4710:      7.1300:      6.5783:      0.5517:      0.0000:    YES   
*:          16043:O[CH]1CCCC[CH]1NC(=O)C2=CC=CC=C2                                                                                                                                                                                          :      3.7410:     12.4910:      7.9823:      4.5087:      0.0000:    YES   
*:          16052:CCOC(=O)N(CC1=CC=CC=C1)C2CC2                                                                                                                                                                                              :      4.2837:      7.7990:      8.5823:     -0.7833:      0.0000:    YES   
*:          16071:CC(C)C[CH](C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                              :      3.3184:      6.2480:      7.5151:     -1.2671:      0.0001:    YES   
*:          16141:CCCCCC(=O)NC1=CC(=CC(=C1)N)C(O)=O                                                                                                                                                                                         :      8.8662:     15.8660:     13.6483:      2.2177:      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   
*:          16193:CC(C)(C)CC(=O)CC1=CC=CC=C1                                                                                                                                                                                                :      0.6232:      4.9070:      4.5355:      0.3715:      0.0000:    YES   
*:          16200:CCCC(=O)OC1=C(C=CC=C1)C(C)C                                                                                                                                                                                               :      2.5262:      3.6540:      6.6393:     -2.9853:      0.0000:    YES   
*:          16204:CC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                              :      2.2158:      5.2530:      6.2961:     -1.0431:      0.0000:    YES   
*:          16213:CC(C)CCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                               :      1.6383:      3.9240:      5.6577:     -1.7337:      0.0000:    YES   
*:          16224:C[CH]1CCO[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                                            :      2.8022:      5.2530:      6.9444:     -1.6914:      0.0000:    YES   
*:          16240:CC[C]1(O[CH](C)[CH](C)O1)C2=CC=CC=C2                                                                                                                                                                                      :      3.7871:      5.2530:      8.0333:     -2.7803:      0.0001:    YES   
*:          16298:O=COCCCOCCCOC1=CC=CC=C1                                                                                                                                                                                                   :      1.5075:      7.4230:      5.5131:      1.9099:      0.0000:    YES   
*:          16302:CO[CH](C)CCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                          :      4.0333:      7.2500:      8.3055:     -1.0555:      0.0000:    YES   
*:          16305:CCCCOCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                               :      4.2300:      6.7830:      8.5229:     -1.7399:      0.0000:    YES   
*:          16309:COC1=CC=C(C=C1OC)[CH]2OCC[CH](C)O2                                                                                                                                                                                        :      3.6296:      7.9550:      7.8592:      0.0958:      0.0000:    YES   
*:          16313:COC1=C(OC)C=C(CC(=O)OC(C)C)C=C1                                                                                                                                                                                           :      4.1130:      7.0590:      8.3936:     -1.3346:      0.0000:    YES   
*:          16314:COC1=C(OC)C=C(CCCCC(O)=O)C=C1                                                                                                                                                                                             :      5.1465:      9.4410:      9.5361:     -0.0951:      0.0000:    YES   
*:          16317:CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2COC(C)(C)O2                                                                                                                                                                                 :      6.8279:      9.2010:     11.3949:     -2.1939:      0.0001:    YES   
*:          16341:CCCCCNC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                 :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16351:CCCCCNC(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                 :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16374:CCCCN(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                :      4.6217:      5.8570:      8.9560:     -3.0990:      0.0000:    YES   
*:          16387:OC1=CC(=C(O)C=C1)CNC2CCCCC2                                                                                                                                                                                               :      6.4927:     13.5780:     11.0244:      2.5536:      0.0000:    YES   
*:          16421:CCCCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                             :      4.7003:      8.2030:      9.0429:     -0.8399:      0.0001:    YES   
*:          16444:CN1C(=O)N(C)C2=C(N=C(CN3CCCCC3)N2)C1=O                                                                                                                                                                                    :     11.7620:     15.0240:     16.8498:     -1.8258:      0.0001:    YES   
*:          16450:CCCSC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=N1)N                                                                                                                                                                     :     15.7457:     18.1030:     21.2538:     -3.1508:      0.0002:    YES   
*:          16461:OCCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                                                                                                 :      5.1914:     11.7960:      9.5858:      2.2102:      0.0000:    YES   
*:          16507:CC(=O)C=C[CH]1C(=CCCC1(C)C)C                                                                                                                                                                                              :      0.3651:      3.7420:      4.2501:     -0.5081:      0.0000:    YES   
*:          16508:C[CH]1C=C(C)C[CH](C=CC(C)=O)[CH]1C                                                                                                                                                                                        :      0.0016:      3.7420:      3.8482:     -0.1062:      0.0000:    YES   
*:          16552:CCN(CC)CCOC1=CC=C(C)C=C1                                                                                                                                                                                                  :      2.3245:      6.3890:      6.4163:     -0.0273:      0.0000:    YES   
*:          16556:CCN(CC)C[CH](O)CC1=CC=CC=C1                                                                                                                                                                                               :      4.1363:      9.4750:      8.4193:      1.0557:      0.0000:    YES   
*:          16566:O=C1NC2(CCCCC2)OC13CCCCC3                                                                                                                                                                                                 :      3.4926:      7.3510:      7.7077:     -0.3567:      0.0001:    YES   
*:          16624:CCCCNC1=NC(=C2N=CNC2=N1)NCCCC                                                                                                                                                                                             :     11.1350:     11.6350:     16.1566:     -4.5216:      0.0001:    YES   
*:          16631:OC(=O)C(C1CCCCC1)C2CCCC2                                                                                                                                                                                                  :      1.1713:      5.6200:      5.1414:      0.4786:      0.0000:    YES   
*:          16642:CCOC(=O)[CH](CC1CCCCC1)C(C)=O                                                                                                                                                                                             :      1.0024:      6.2990:      4.9547:      1.3443:      0.0000:    YES   
*:          16665:CC1=[N+](CCC2CCCCC2)C(=CS1)C                                                                                                                                                                                              :      7.8725:      9.4960:     12.5498:     -3.0538:      0.0001:    YES   
*:          16679:CN(C)CCN(CCN(C)C)C1=CC=CC=N1                                                                                                                                                                                              :      7.0204:     13.3130:     11.6078:      1.7052:      0.0000:    YES   
*:          16722:CCCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                                   :      1.0956:      3.7770:      5.0577:     -1.2807:      0.0000:    YES   
*:          16773:CCCCN(CCCC)C(=O)[CH](C)OC(C)=O                                                                                                                                                                                            :      3.9619:      8.1800:      8.2266:     -0.0466:      0.0000:    YES   
*:          16807:CCCCCCC(=O)O[CH](C)CC(C)C                                                                                                                                                                                                 :      1.7553:      2.5260:      5.7871:     -3.2611:      0.0000:    YES   
*:          16823:CCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                 :      0.3343:      3.4210:      4.2161:     -0.7951:      0.0000:    YES   
*:          16839:CCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                                     :     -0.2501:      3.4210:      3.5700:     -0.1490:      0.0000:    YES   
*:          16845:CCC[CH](OCC)[CH]1CCCO[CH]1OCC                                                                                                                                                                                             :      1.2968:      6.3760:      5.2801:      1.0959:      0.0000:    YES   
*:          16850:CC(C)CO[CH]1CCC[CH](OCC(C)C)O1                                                                                                                                                                                            :      1.7827:      6.3760:      5.8173:      0.5587:      0.0000:    YES   
*:          16866:CCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                                  :      4.0972:      7.1860:      8.3761:     -1.1901:      0.0000:    YES   
*:          16871:CCCCCCCCCCCC(=O)NCO                                                                                                                                                                                                       :      2.7806:      9.5160:      6.9205:      2.5955:      0.0000:    YES   
*:          16903:OCCC[CH](O)CC[CH](O)CC[CH](O)CCCO                                                                                                                                                                                         :      6.7635:      9.8420:     11.3238:     -1.4818:      0.0000:    YES   
*:          16939:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)[N+]([O-])=O                                                                                                                                                                     :      5.2050:      8.5830:      9.6008:     -1.0178:      0.0001:    YES   
*:          16942:OC(=O)C1=C(C2=CC=CC=C2)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                :      6.2690:     12.8860:     10.7771:      2.1089:      0.0001:    YES   
*:          17010:[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                  :      8.1417:     13.7210:     12.8474:      0.8736:      0.0001:    YES   
*:          17013:CC1=CC(=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                                      :      7.4531:     11.0970:     12.0861:     -0.9891:      0.0001:    YES   
*:          17037:NC1=CC=C(N)C2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                    :      7.9953:     15.4010:     12.6856:      2.7154:      0.0001:    YES   
*:          17043:NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3N)C2=O                                                                                                                                                                                    :      7.5955:     15.4010:     12.2435:      3.1575:      0.0001:    YES   
*:          17057:OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                        :      8.0272:     16.0130:     12.7209:      3.2921:      0.0001:    YES   
*:          17063:S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3                                                                                                                                                                                        :      4.5855:      5.3860:      8.9159:     -3.5299:      0.0001:    YES   
*:          17156:C1OC2=C(O1)C3=C[N+]4=C(C=CC=C4)C=C3C=C2                                                                                                                                                                                   :     11.7993:     17.3180:     16.8910:      0.4270:      0.0001:    YES   
*:          17171:CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                              :      3.4530:      8.0730:      7.6639:      0.4091:      0.0001:    YES   
*:          17177:O=C(NOC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      5.5098:     10.2430:      9.9378:      0.3052:      0.0001:    YES   
*:          17187:O=C1N(CC2=CC=CC=C2)S(=O)(=O)C3=C1C=CC=C3                                                                                                                                                                                  :      6.4524:      9.6620:     10.9799:     -1.3179:      0.0001:    YES   
*:          17236:OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                              :     12.7493:     20.6660:     17.9413:      2.7247:      0.0001:    YES   
*:          17251:C[C]1(NC(=O)NC1=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                     :      8.9606:     10.7850:     13.7528:     -2.9678:      0.0001:    YES   
*:          17259:CC(=O)NC1=C(C=CC=C1)C2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                             :      6.0004:     11.7280:     10.4802:      1.2478:      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   
*:          17274:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                    :      8.7055:     14.9470:     13.4707:      1.4763:      0.0001:    YES   
*:          17281:CN1C2=C(NC(=S)C3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                        :      5.0023:      8.4070:      9.3767:     -0.9697:      0.0001:    YES   
*:          17343:OC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      5.5376:      9.2540:      9.9685:     -0.7145:      0.0000:    YES   
*:          17376:C[N+]1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                           :      8.7981:     11.8450:     13.5731:     -1.7281:      0.0001:    YES   
*:          17377:NC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3                                                                                                                                                                                           :      3.8911:      7.1050:      8.1482:     -1.0432:      0.0001:    YES   
*:          17432:CC1=CC(=O)C(=C(C)N1C2=CC=CC=C2)C(O)=O                                                                                                                                                                                     :      6.7849:     12.5730:     11.3474:      1.2256:      0.0001:    YES   
*:          17465:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=CC=C2                                                                                                                                                                   :      8.7048:     13.3040:     13.4700:     -0.1660:      0.0001:    YES   
*:          17472:OC1=C2N=CN(CC3=CC=CC=C3)C2=NC(=N1)N4CC4                                                                                                                                                                                   :     11.0792:     12.0530:     16.0949:     -4.0419:      0.0001:    YES   
*:          17498:CC(C)(C)C1=NN=C2[CH]1C(=O)C3=CC=CC=C23                                                                                                                                                                                    :      3.8962:      6.2800:      8.1539:     -1.8739:      0.0001:    YES   
*:          17517:CN(C(=O)NC1=CC=CC=C1)C2=CC=C(O)C=C2                                                                                                                                                                                       :      9.6967:     12.6250:     14.5665:     -1.9415:      0.0001:    YES   
*:          17520:COC1=CC=C(C=C1)N=NC2=CC=C(OC)C=C2                                                                                                                                                                                         :      5.2290:      7.2880:      9.6274:     -2.3394:      0.0000:    YES   
*:          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   
*:          17600:C(OCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                               :      2.4215:      5.2500:      6.5236:     -1.2736:      0.0000:    YES   
*:          17617:COC1=CC=C(C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                            :      2.9534:      5.8390:      7.1116:     -1.2726:      0.0000:    YES   
*:          17639:CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                       :      3.5341:     11.0300:      7.7536:      3.2764:      0.0000:    YES   
*:          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   
*:          17715:OC1=C(CNCC2=C(O)C=CC=C2)C=CC=C1                                                                                                                                                                                           :      6.9064:     14.9320:     11.4818:      3.4502:      0.0000:    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   
*:          17750:CCOC(=O)C(=CC1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                            :      6.4788:     10.3660:     11.0091:     -0.6431:      0.0001:    YES   
*:          17809:CN1N=CC2=C1N=C(O)N=C2NC3=C(C)C=C(C)C=C3                                                                                                                                                                                   :      9.8273:     15.9870:     14.7109:      1.2761:      0.0001:    YES   
*:          17819:C(CSSCCNC1=C2N=CNC2=NC=N1)NC3=C4N=CNC4=NC=N3                                                                                                                                                                              :     20.7181:     26.0290:     26.7511:     -0.7221:      0.0002:    YES   
*:          17824:CC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)C                                                                                                                                                                                          :      5.0092:     10.2010:      9.3843:      0.8167:      0.0000:    YES   
*:          17827:C(CC1=CC=CC=N1)NCC2=CC=CC=C2                                                                                                                                                                                              :      3.6535:      9.7260:      7.8856:      1.8404:      0.0000:    YES   
*:          17842:CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C(=CC=C1)C                                                                                                                                                                                 :      6.3060:     10.0000:     10.8180:     -0.8180:      0.0001:    YES   
*:          17874:CC1=C(N)C(=CC(=C1)C2=CC(=C(N)C(=C2)C)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                :     15.3673:     22.8630:     20.8356:      2.0274:      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   
*:          17918:CCCCC1=C2C=CC=CC2=CC=C1S(O)(=O)=O                                                                                                                                                                                         :      5.8613:      9.1980:     10.3264:     -1.1284:      0.0001:    YES   
*:          17932:CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3S[CH]13)C4=CC=CC=C4                                                                                                                                                                        :      6.2846:     12.9430:     10.7943:      2.1487:      0.0002:    YES   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                            :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17963:CC(C)[CH](NC(=O)C=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                     :      6.6778:     12.6970:     11.2290:      1.4680:      0.0000:    YES   
*:          17973:COC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(=O)OC                                                                                                                                                                                  :      9.0098:     14.1080:     13.8071:      0.3009:      0.0001:    YES   
*:          17992:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)[CH]2CCOC2=O                                                                                                                                                                          :     10.5976:     14.4980:     15.5625:     -1.0645:      0.0001:    YES   
*:          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   
*:          18009:COC1=CC2=C(CNC[CH](C)O)C=CN=C2C=C1                                                                                                                                                                                        :      7.6409:     15.1840:     12.2938:      2.8902:      0.0001:    YES   
*:          18026:CCN(CC)C(=O)CNC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                     :     10.2323:     12.6360:     15.1586:     -2.5226:      0.0001:    YES   
*:          18057:CC1=C(C=CC=C1)C(=O)OC2CCCCC2                                                                                                                                                                                              :      2.9308:      4.1570:      7.0866:     -2.9296:      0.0000:    YES   
*:          18110:COC(=O)CCC[CH](SC1=CC=CC=C1)C(=O)OC                                                                                                                                                                                       :      4.6790:      8.6820:      9.0193:     -0.3373:      0.0000:    YES   
*:          18156:CCOC1=CC=C(CC(=S)N2CCOCC2)C=C1                                                                                                                                                                                            :      1.7017:      8.8700:      5.7277:      3.1423:      0.0001:    YES   
*:          18159:CC[CH](C)[CH](NC(=O)CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                   :      6.2604:     12.0390:     10.7675:      1.2715:      0.0000:    YES   
*:          18176:COC1=CC(=CC(=C1OC)OC)[CH]2NC(=O)C(C)(C)O2                                                                                                                                                                                 :      7.8398:     12.4010:     12.5137:     -0.1127:      0.0001:    YES   
*:          18187:C[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C#N                                                                                                                                                                  :     10.9680:     10.6970:     15.9720:     -5.2750:      0.0001:    YES   
*:          18199:CCCCCC[C]1(NC(=O)NC1=O)C2=CC=CN=C2                                                                                                                                                                                        :      8.5343:     12.0420:     13.2814:     -1.2394:      0.0001:    YES   
*:          18215:CC1(C)CCC(C)(C)C2=C1C=CC=C2                                                                                                                                                                                               :     -0.1912:      1.8010:      3.6351:     -1.8341:      0.0000:    YES   
*:          18220:CC1=CC(=C(C)N1)CCC2=C(C)NC(=C2)C                                                                                                                                                                                          :      4.8630:      8.5720:      9.2227:     -0.6507:      0.0000:    YES   
*:          18232:CC(=O)C1=CC(=C2C=CC=CN12)C[N+](C)(C)C                                                                                                                                                                                     :     10.5545:     21.4070:     15.5149:      5.8921:      0.0001:    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   
*:          18306:O=C1C2(CCCCC2)C(=O)C13CCCCC3                                                                                                                                                                                              :      1.0631:      7.4370:      5.0218:      2.4152:      0.0001:    YES   
*:          18307:C[CH]1C[CH](C)O[CH](CCC2=CC=CC=C2)O1                                                                                                                                                                                      :      3.4345:      5.1300:      7.6434:     -2.5134:      0.0000:    YES   
*:          18320:CCC1(OCC(C)(C)CO1)C2=CC=CC=C2                                                                                                                                                                                             :      2.2262:      5.1300:      6.3077:     -1.1777:      0.0000:    YES   
*:          18326:CCC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                             :      2.0697:      5.1300:      6.1347:     -1.0047:      0.0000:    YES   
*:          18372:CCOC(=O)[CH](C)[CH](O)C1=CC=C(OC)C(=C1)OC                                                                                                                                                                                 :      7.1154:     11.3730:     11.7128:     -0.3398:      0.0000:    YES   
*:          18400:CCCN(C)C(C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                            :      2.9661:      6.5210:      7.1257:     -0.6047:      0.0000:    YES   
*:          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   
*:          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   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                       :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18490:CCCC(=O)[CH](CCN(C)C)C1=CC=CC=N1                                                                                                                                                                                          :      3.1363:     11.0940:      7.3138:      3.7802:      0.0000:    YES   
*:          18499:COCCCNCC(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                                              :      6.8187:     12.1560:     11.3848:      0.7712:      0.0000:    YES   
*:          18506:CCCCOC1=C(OC)C=CC(=C1)CCC(=O)NN                                                                                                                                                                                           :      6.3119:     13.3870:     10.8245:      2.5625:      0.0000:    YES   
*:          18551:CCOC(=O)[CH]1C2CCC(CC2)[CH]1C(=O)OCC                                                                                                                                                                                      :      3.9132:      5.9830:      8.1727:     -2.1897:      0.0000:    YES   
*:          18552:O=C(OC1CCCCC1)C(=O)OC2CCCCC2                                                                                                                                                                                              :      3.8257:      5.0880:      8.0759:     -2.9879:      0.0000:    YES   
*:          18561:CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC                                                                                                                                                                              :      9.1561:      9.3110:     13.9688:     -4.6578:      0.0000:    YES   
*:          18580:CCC(C)(C)C1=CC=C(O)C(=C1)CNCCO                                                                                                                                                                                            :      5.9103:     13.6330:     10.3805:      3.2525:      0.0000:    YES   
*:          18582:CCC[N+](C)(C)CCOC(=O)C1=CC=CC=C1                                                                                                                                                                                          :      7.5869:     15.5380:     12.2340:      3.3040:      0.0000:    YES   
*:          18588:CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                           :      4.3517:      4.9550:      8.6574:     -3.7024:      0.0000:    YES   
*:          18598:CCN(CC)CCCNC(=O)C1=C(O)C=C(N)C=C1                                                                                                                                                                                         :     10.4286:     15.4600:     15.3757:      0.0843:      0.0000:    YES   
*:          18600:CCN(CC)C1=CC(=CC(=N1)N(CC)CC)C(O)=O                                                                                                                                                                                       :      7.5893:     12.9550:     12.2368:      0.7182:      0.0000:    YES   
*:          18605:CCCC[CH](CC)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                        :      7.0354:     10.6290:     11.6244:     -0.9954:      0.0001:    YES   
*:          18606:CCCCCCNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                     :     12.1616:     12.9430:     17.2915:     -4.3485:      0.0001:    YES   
*:          18625:CC(=O)NCCSC(=O)CCCCC(=O)SCCNC(C)=O                                                                                                                                                                                        :      9.3421:     16.4160:     14.1745:      2.2415:      0.0001:    YES   
*:          18626:O=C(SCCSSCCSC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                        :      7.8669:     14.1290:     12.5436:      1.5854:      0.0001:    YES   
*:          18628:O=C(OCCOCCOC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                         :      7.8582:     15.1200:     12.5340:      2.5860:      0.0001:    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   
*:          18652:CC(C)C(=O)O[C](C)(CCC=C(C)C)C=C                                                                                                                                                                                           :      2.1031:      2.5140:      6.1715:     -3.6575:      0.0000:    YES   
*:          18654:CCSCCOC(=O)C1C(C=C(C)C)C1(C)C                                                                                                                                                                                             :      1.5669:      4.8360:      5.5787:     -0.7427:      0.0000:    YES   
*:          18658:CCOC(=O)[CH](CCC1CCCCC1)C(C)=O                                                                                                                                                                                            :      0.8564:      6.1770:      4.7932:      1.3838:      0.0000:    YES   
*:          18684:COC1=C(OC)C(=CC(=C1)CC[N+](C)(C)C)OC                                                                                                                                                                                      :      9.9630:     17.2340:     14.8609:      2.3731:      0.0000:    YES   
*:          18687:CCOC(=O)CCN([CH](CCSC)C(=O)OCC)C(C)=O                                                                                                                                                                                     :      6.7141:     12.5720:     11.2692:      1.3028:      0.0000:    YES   
*:          18701:CC(=C)CN(CC(C)=C)C(=N)OCC(C)(C)C                                                                                                                                                                                          :      3.9096:      6.7720:      8.1687:     -1.3967:      0.0000:    YES   
*:          18705:CO[C]1[CH][CH][CH][CH][C]1N2ON2[C]3[CH][CH][CH][CH][C]3OC                                                                                                                                                                 :      2.1053:      9.4350:      6.1740:      3.2610:      2.0002:          No
*:          18735:CCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                                      :      1.3414:      4.8420:      5.3294:     -0.4874:      0.0000:    YES   
*:          18748:CCCC[CH](CC)COCCOC(=O)C(C)=C                                                                                                                                                                                              :      0.6160:      4.7850:      4.5275:      0.2575:      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   
*:          18783:CCCCCCCCCC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                             :      4.6766:     10.2080:      9.0167:      1.1913:      0.0000:    YES   
*:          18812:CCC(=O)C(CC(C)(C)C)CC(C)(C)C                                                                                                                                                                                              :     -0.6228:      2.9510:      3.1580:     -0.2070:      0.0000:    YES   
*:          18827:CCCC[CH](CC)COC(=O)[CH](C)CCC                                                                                                                                                                                             :     -0.3062:      2.4020:      3.5080:     -1.1060:      0.0000:    YES   
*:          18834:CCCCCCCCCCOC(=O)CCC                                                                                                                                                                                                       :     -0.0856:      2.4020:      3.7519:     -1.3499:      0.0000:    YES   
*:          18847:CCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                                      :      2.1063:      6.8790:      6.1751:      0.7039:      0.0000:    YES   
*:          18858:CCCS(=O)(=O)CCCCCCCCCCC(O)=O                                                                                                                                                                                              :      4.2868:      8.9790:      8.5857:      0.3933:      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   
*:          18894:CC(C)OC(OC(C)C)C(OC(C)C)OC(C)C                                                                                                                                                                                            :      3.9709:      7.0520:      8.2365:     -1.1845:      0.0000:    YES   
*:          18940:OC1=NC=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1                                                                                                                                                                                 :      9.0598:     14.4050:     13.8624:      0.5426:      0.0001:    YES   
*:          18967:O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                        :      3.3947:      8.4980:      7.5995:      0.8985:      0.0001:    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   
*:          19006:NC1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                       :      5.8719:     11.9510:     10.3381:      1.6129:      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   
*:          19112:[O-][N+](=O)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2                                                                                                                                                                           :      5.0587:     11.2870:      9.4390:      1.8480:      0.0001:    YES   
*:          19131:NC1=C2N=C(NC2=NC=N1)N=NC3=C(O)C=CC4=C3C=CC=C4                                                                                                                                                                             :     14.6367:     20.7100:     20.0278:      0.6822:      0.0001:    YES   
*:          19136:COC1=CC=C(C=C1)C(=CC2=CC=NC=C2)C#N                                                                                                                                                                                        :      5.0518:     10.6700:      9.4315:      1.2385:      0.0001:    YES   
*:          19167:N(N=CC1=NC2=C(C=CC=C2)C=C1)C3=CC=NC=C3                                                                                                                                                                                    :      7.3946:     13.1630:     12.0214:      1.1416:      0.0001:    YES   
*:          19212:COC1=CC2=C3C=C(C)C(=O)OC3=CC=C2C=C1                                                                                                                                                                                       :      5.2144:      7.2010:      9.6112:     -2.4102:      0.0001:    YES   
*:          19233:CC(=O)OC1=CC=C(C=C1C(O)=O)C2=CC=CC=C2                                                                                                                                                                                     :      7.2381:     10.0000:     11.8484:     -1.8484:      0.0000:    YES   
*:          19312:CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(O)C(=C2)C(O)=O                                                                                                                                                                             :     12.7119:     16.3530:     17.9000:     -1.5470:      0.0001:    YES   
*:          19336:CC1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                     :      5.8679:     10.2100:     10.3337:     -0.1237:      0.0001:    YES   
*:          19342:CNC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                      :      9.7095:     11.9430:     14.5807:     -2.6377:      0.0001:    YES   
*:          19368:S=C1SCN(CN1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      5.8922:      1.8070:     10.3605:     -8.5535:      0.0001:    YES   
*:          19397:O=C(CCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      1.1430:      5.9790:      5.1101:      0.8689:      0.0000:    YES   
*:          19402:CCC1(O)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                          :      3.2980:      7.9670:      7.4925:      0.4745:      0.0001:    YES   
*:          19417:O=C(OCCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                            :      2.7083:      5.4290:      6.8406:     -1.4116:      0.0000:    YES   
*:          19487:CN(C)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                          :      4.2479:      5.5750:      8.5427:     -2.9677:      0.0001:    YES   
*:          19488:CCNC1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                            :      4.6719:      6.7640:      9.0114:     -2.2474:      0.0001:    YES   
*:          19527:COC1=C(NC(=O)C2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                                       :      4.9456:     10.0980:      9.3140:      0.7840:      0.0000:    YES   
*:          19592:CN1C(=O)N(C)C2=C(N(C)C(=N2)COC(=O)C3=CC=CN=C3)C1=O                                                                                                                                                                        :     13.0515:     16.6130:     18.2754:     -1.6624:      0.0001:    YES   
*:          19638:O=C1N[CH]2CCCC[CH]2C(=O)N1OC(=O)C3=CC=CC=C3                                                                                                                                                                               :      7.1015:     10.6020:     11.6975:     -1.0955:      0.0001:    YES   
*:          19665:CCCN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                                        :      9.8789:     11.4710:     14.7679:     -3.2969:      0.0001:    YES   
*:          19693:COC(=O)C=CC=C1CCCC2=C1C=CC=C2                                                                                                                                                                                             :      1.9727:      5.2770:      6.0274:     -0.7504:      0.0000:    YES   
*:          19721:C(CCC1=CC=NC=C1)CC2=CC=CC=C2                                                                                                                                                                                              :      1.8911:      5.8330:      5.9372:     -0.1042:      0.0000:    YES   
*:          19729:C1CCN(CC1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                             :      3.7616:      5.0640:      8.0051:     -2.9411:      0.0001:    YES   
*:          19743:CN(C)CCC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                           :      4.2781:      9.2010:      8.5761:      0.6249:      0.0000:    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   
*:          19761:COC1=CC(=C(OC)C=C1)NCC2=CC=CC=C2                                                                                                                                                                                          :      5.4419:      8.9280:      9.8627:     -0.9347:      0.0000:    YES   
*:          19768:COC(=O)C1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                      :      9.1707:     12.9830:     13.9850:     -1.0020:      0.0000:    YES   
*:          19776:COC1=CC=C(C=C[N+]2=CC=CC=C2)C=C1OC                                                                                                                                                                                        :      9.1434:     13.8540:     13.9548:     -0.1008:      0.0000:    YES   
*:          19784:COC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)OC                                                                                                                                                                                   :     11.0803:     16.1540:     16.0961:      0.0579:      0.0000:    YES   
*:          19802:CC1=NC(=[N+](C)C(=C1)C)C=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                       :     10.2543:     14.1630:     15.1830:     -1.0200:      0.0001:    YES   
*:          19833:CCC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                                                                          :      3.8683:     13.0300:      8.1230:      4.9070:      0.0001:    YES   
*:          19838:CC(C)CN1C=C(C)C(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                     :      6.5921:      8.4450:     11.1343:     -2.6893:      0.0001:    YES   
*:          19845:CC(=O)CC(=O)NC1=CC(=C(NC(=O)CC(C)=O)C=C1)C                                                                                                                                                                                :      9.6420:     17.2520:     14.5060:      2.7460:      0.0000:    YES   
*:          19862:O[C](C#C)(C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                            :      1.6125:      6.9430:      5.6292:      1.3138:      0.0001:    YES   
*:          19878:COC1=CC(=CC=C1)CCC2C(=O)CCCC2=O                                                                                                                                                                                           :      2.7928:      9.7850:      6.9340:      2.8510:      0.0000:    YES   
*:          19897:CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](O)[CH]2O1                                                                                                                                                                       :      9.2527:     15.1100:     14.0757:      1.0343:      0.0001:    YES   
*:          19929:CCOC(=O)C(CCC1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                            :      5.8793:      9.3840:     10.3463:     -0.9623:      0.0001:    YES   
*:          19950:CCN(CC)C1=CC=NC(=N1)SCC2=CC=CC=C2                                                                                                                                                                                         :      5.2416:      8.1260:      9.6412:     -1.5152:      0.0001:    YES   
*:          19960:CC(C)CN1C[CH](C)C(=O)N(C1=S)C2=CC=CC=C2                                                                                                                                                                                   :      3.8177:      7.7590:      8.0671:     -0.3081:      0.0001:    YES   
*:          20010:OC(=O)[CH](CC1=CC=CC=C1)C2CCCCC2                                                                                                                                                                                          :      2.0170:      6.8480:      6.0764:      0.7716:      0.0000:    YES   
*:          20027:COC1=CC2=C(C=C1)[CH](CCCC(O)=O)CCC2                                                                                                                                                                                       :      4.2429:      8.2800:      8.5371:     -0.2571:      0.0000:    YES   
*:          20030:CCCC[CH](OC(=O)CC)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                      :      4.7893:      7.1690:      9.1412:     -1.9722:      0.0000:    YES   
*:          20034:CC(C)CC(CCC1=CC=CC=C1)(C(O)=O)C(O)=O                                                                                                                                                                                      :      6.3252:     11.7450:     10.8392:      0.9058:      0.0000:    YES   
*:          20036:CCCCCCCC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                           :      4.9859:      6.3850:      9.3586:     -2.9736:      0.0000:    YES   
*:          20052:CC(=O)[CH](CN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                          :      2.8871:      8.5650:      7.0383:      1.5267:      0.0001:    YES   
*:          20064:CC[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                       :      4.4602:      9.4840:      8.7774:      0.7066:      0.0000:    YES   
*:          20077:COC(=O)[CH](C1=CC=CC=C1)C2(O)CCN(C)CC2                                                                                                                                                                                    :      6.6714:     12.4550:     11.2220:      1.2330:      0.0001:    YES   
*:          20096:COC1=CC(=C2N=CC=CC2=C1)N[CH](C)CCCN                                                                                                                                                                                       :      5.7743:     13.9960:     10.2301:      3.7659:      0.0001:    YES   
*:          20097:N#CCCOCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                                                                                             :      6.5864:     12.6720:     11.1280:      1.5440:      0.0001:    YES   
*:          20162:CC1(C)C[C](C)(O)C(C)(C)C2=C1C=CC=C2                                                                                                                                                                                       :      2.0001:      6.1140:      6.0577:      0.0563:      0.0001:    YES   
*:          20168:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                                                   :     10.0379:     13.7570:     14.9437:     -1.1867:      0.0001:    YES   
*:          20201:CCCCCCCC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                               :      1.7822:      3.4070:      5.8168:     -2.4098:      0.0000:    YES   
*:          20224:CCCCCCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                           :      3.3821:      4.9170:      7.5855:     -2.6685:      0.0000:    YES   
*:          20230:CO[CH](C)CCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                       :      2.6278:      5.7330:      6.7516:     -1.0186:      0.0000:    YES   
*:          20256:COC1=CC=C(C=C1OC)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                                  :      3.5661:      7.7080:      7.7889:     -0.0809:      0.0001:    YES   
*:          20293:CCOC(=O)C1=CC=C(OCCN(CC)CC)C=C1                                                                                                                                                                                           :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20297:C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2                                                                                                                                                                       :      7.4072:     14.4530:     12.0354:      2.4176:      0.0001:    YES   
*:          20341:O[CH](CNCCCN1CCOCC1)C2=CC=CC=C2                                                                                                                                                                                           :      6.6920:     15.4090:     11.2447:      4.1643:      0.0001:    YES   
*:          20379:CCOC(=O)C(CC(C)=C)(CC(C)=C)C(=O)OCC                                                                                                                                                                                       :      3.2691:      5.2600:      7.4606:     -2.2006:      0.0000:    YES   
*:          20388:CCCCC1=CC(=C(O)C=C1)CN(CC)CC                                                                                                                                                                                              :      4.5214:      8.8540:      8.8451:      0.0089:      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   
*:          20401:CCCCCCCCS(=O)(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                          :      4.7253:      5.0290:      9.0704:     -4.0414:      0.0000:    YES   
*:          20417:CCCCN(CCCC)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                             :      5.5022:      8.0180:      9.9294:     -1.9114:      0.0001:    YES   
*:          20427:CC[N+](C)(CC)C1=CC(=C(C)C=C1)OC(=O)N(C)C                                                                                                                                                                                  :     11.0198:     17.7720:     16.0292:      1.7428:      0.0000:    YES   
*:          20486:CC(C)COC(=O)CCCCCCCCC=C                                                                                                                                                                                                   :     -0.0108:      2.4080:      3.8345:     -1.4265:      0.0000:    YES   
*:          20496:CC(C)[CH]1C[CH](OC(C)=O)[CH](C)[CH](C1)C(C)C                                                                                                                                                                              :      0.8534:      2.6350:      4.7900:     -2.1550:      0.0000:    YES   
*:          20524:CCCCC#CCN(CCCC)CCCC                                                                                                                                                                                                       :      0.8152:      4.1660:      4.7478:     -0.5818:      0.0001:    YES   
*:          20569:CCCCCCCCCCCCCCOC=O                                                                                                                                                                                                        :     -1.0626:      2.0200:      2.6718:     -0.6518:      0.0000:    YES   
*:          20572:CCCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                               :      0.0422:      3.1750:      3.8932:     -0.7182:      0.0000:    YES   
*:          20618:CCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                                   :      1.6114:      7.3380:      5.6279:      1.7101:      0.0000:    YES   
*:          20624:CC[N+]1(CC)CC[N+]2(CCC[CH](C)CC2)CC1                                                                                                                                                                                      :     11.4899:     17.7520:     16.5490:      1.2030:      0.0000:    YES   
*:          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   
*:          20679:O=C1C2=C(C=CC=C2)C(=O)C1=CC3=CC=CC=C3                                                                                                                                                                                     :      3.6474:     10.0550:      7.8788:      2.1762:      0.0001:    YES   
*:          20689:CC1=CC(=C2C(=C1C(O)=O)OC3=CC(=C4C(=O)OCC4=C23)O)O                                                                                                                                                                         :     15.0980:     16.6480:     20.5379:     -3.8899:      0.0001:    YES   
*:          20700:O=C1CSC(=S)N1C2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                 :      6.1495:     10.4320:     10.6450:     -0.2130:      0.0002:    YES   
*:          20758:OC1=C(N=NC2=CC=C(C=C2)S(O)(=O)=O)C3=C(C=CC=C3)C=C1                                                                                                                                                                        :     10.2627:     16.1560:     15.1923:      0.9637:      0.0001:    YES   
*:          20762:OC1=C(C=CC2=C(C=CC=C12)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                                                          :     10.4239:     16.1560:     15.3705:      0.7855:      0.0001:    YES   
*:          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   
*:          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   
*:          20814:OC(=O)C=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                   :      5.5916:     10.5110:     10.0282:      0.4828:      0.0000:    YES   
*:          20826:O=C(CC1=CC2=C(OCO2)C=C1)C3=CC4=C(OCO4)C=C3                                                                                                                                                                                :      7.6984:     11.9710:     12.3573:     -0.3863:      0.0001:    YES   
*:          20827:OC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(OCO3)C=C2)O                                                                                                                                                                               :      8.1365:     14.4350:     12.8417:      1.5933:      0.0001:    YES   
*:          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   
*:          20843:OC1=C2N=CC=CC2=C(CC3=CC=CC=C3)C=C1                                                                                                                                                                                        :      3.2560:     11.1950:      7.4461:      3.7489:      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   
*:          20846:CN(C(C)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2=O                                                                                                                                                                                   :      6.2615:     10.7990:     10.7688:      0.0302:      0.0001:    YES   
*:          20876:C=C[CH](C1=NC2=CC=CC=C2S1)C3=CC=CC=C3                                                                                                                                                                                     :      3.6366:      7.3590:      7.8669:     -0.5079:      0.0001:    YES   
*:          20886:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=CC=C3)S(O)(=O)=O                                                                                                                                                                            :     10.6782:     15.6250:     15.6516:     -0.0266:      0.0001:    YES   
*:          20895:NS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC(=C3C=CC=CC3=C2O)S(O)(=O)=O                                                                                                                                                                :     13.4952:     20.2620:     18.7659:      1.4961:      0.0002:    YES   
*:          20916:CC1=NC2=C(C=C(C=C2)C3=CC=CC=C3)N=C1C                                                                                                                                                                                      :      4.4385:      7.5750:      8.7535:     -1.1785:      0.0001:    YES   
*:          20940:C[N+]1=C(OC2=C1C=CC=C2)C=CC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                       :     11.5157:     14.8760:     16.5775:     -1.7015:      0.0001:    YES   
*:          20942:COC1=CC(=C(OC)C=C1)NC(=O)C(=CC2=CC=CO2)C#N                                                                                                                                                                                :      9.6775:     14.9470:     14.5453:      0.4017:      0.0001:    YES   
*:          21007:CCC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                     :      4.5493:      7.5090:      8.8759:     -1.3669:      0.0000:    YES   
*:          21009:COC1=CC2=C(O[CH](CC2=O)C3=CC=CC=C3)C=C1                                                                                                                                                                                   :      5.7666:      8.9140:     10.2217:     -1.3077:      0.0001:    YES   
*:          21034:COC1=CC=C(C=C1)C(=O)OC2=C(OC)C=C(C=O)C=C2                                                                                                                                                                                 :      6.6671:      9.9510:     11.2172:     -1.2662:      0.0000:    YES   
*:          21052:CC1(C)C2=C(C=CC=C2)N=C1C3=CC=CC=C3                                                                                                                                                                                        :      2.5476:      4.0740:      6.6629:     -2.5889:      0.0001:    YES   
*:          21063:O=C1CS[CH](N1CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      3.8416:      9.2350:      8.0935:      1.1415:      0.0001:    YES   
*:          21068:CCC(=O)NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                     :      5.6391:     11.5300:     10.0807:      1.4493:      0.0000:    YES   
*:          21078:COC1=CC=C(C=C1)C(C#N)C2=CC=C(OC)C=C2                                                                                                                                                                                      :      5.1295:      9.1570:      9.5173:     -0.3603:      0.0001:    YES   
*:          21086:O[CH]([CH](N=CC1=CC=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                              :      7.0388:     12.6420:     11.6281:      1.0139:      0.0001:    YES   
*:          21105:NC(=N)NC(=O)C1C2=C(CC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                  :      8.0892:     15.6990:     12.7894:      2.9096:      0.0001:    YES   
*:          21236:CC1=CC=C(C=C1)C(O)(C(O)=O)C2=CC=C(C)C=C2                                                                                                                                                                                  :      6.9059:      9.1690:     11.4812:     -2.3122:      0.0000:    YES   
*:          21243:O[CH]1CCC2=CC=CC3=C(CCC(O)=O)C=CC1=C23                                                                                                                                                                                    :      5.7102:     12.8270:     10.1593:      2.6677:      0.0001:    YES   
*:          21264:COC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)[CH](C)O                                                                                                                                                                                :      6.1290:     10.3900:     10.6223:     -0.2323:      0.0001:    YES   
*:          21269:COC1=CC=C(C=C1)C(O)(C(O)=O)C2=CC=C(OC)C=C2                                                                                                                                                                                :      9.0616:     11.7100:     13.8644:     -2.1544:      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   
*:          21307:CN(C)C1=CC=C(C=C1)C(=O)[CH](O)C2=CC=CC=C2                                                                                                                                                                                 :      6.8333:      8.7080:     11.4009:     -2.6929:      0.0001:    YES   
*:          21342:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2NC(C)=O                                                                                                                                                                                 :      8.2090:     14.6860:     12.9218:      1.7642:      0.0001:    YES   
*:          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   
*:          21362:CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=CC=C2[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                  :     13.5542:     17.5230:     18.8311:     -1.3081:      0.0001:    YES   
*:          21371:CC(=C(C)C1=CC=C(N)C=C1)C2=CC=C(N)C=C2                                                                                                                                                                                     :      5.1189:     10.4200:      9.5056:      0.9144:      0.0000:    YES   
*:          21382:CC(C)(C1=CC=C(N)C=C1)C(=O)C2=CC=C(N)C=C2                                                                                                                                                                                  :      6.1890:     12.7590:     10.6886:      2.0704:      0.0001:    YES   
*:          21386:CC(CCC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                        :      6.3325:     10.0000:     10.8473:     -0.8473:      0.0001:    YES   
*:          21388:COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N(C)C                                                                                                                                                                                   :      7.4333:     11.9390:     12.0642:     -0.1252:      0.0001:    YES   
*:          21408:CCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)CC3=CC=CC=C3                                                                                                                                                                               :     10.7916:     11.3740:     15.7769:     -4.4029:      0.0001:    YES   
*:          21422:CC(C)CN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                                     :      9.6744:     11.3480:     14.5419:     -3.1939:      0.0001:    YES   
*:          21429:[O-][N+](=O)C1=CC=C(NNC(=O)OCCOCCOC(=O)NNC2=CC=C(C=N2)[N+]([O-])=O)N=C1                                                                                                                                                   :     18.9258:     28.0070:     24.7696:      3.2374:      0.0001:    YES   
*:          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   
*:          21456:C(COC1=CC=CC=C1)OCCOC2=CC=CC=C2                                                                                                                                                                                           :      3.3101:      7.5450:      7.5060:      0.0390:      0.0000:    YES   
*:          21475:C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2                                                                                                                                                                                            :      2.6525:      6.1060:      6.7789:     -0.6729:      0.0001:    YES   
*:          21501:CC[CH](N)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      5.2040:     11.3750:      9.5997:      1.7753:      0.0001:    YES   
*:          21517:COC1=C2C=CC=CC2=C(C=C1)C(=O)CCN(C)C                                                                                                                                                                                       :      5.1743:     10.4280:      9.5669:      0.8611:      0.0000:    YES   
*:          21523:COC1=CC=C(C=C1OC)[CH](N)CC2=CC=CC=C2                                                                                                                                                                                      :      3.9540:      9.6400:      8.2178:      1.4222:      0.0000:    YES   
*:          21545:CCN(CC)C1=CC=C(C=CC2=CN=CC=N2)C=C1                                                                                                                                                                                        :      4.6593:      8.7260:      8.9975:     -0.2715:      0.0001:    YES   
*:          21552:CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                            :     10.1160:     12.7170:     15.0301:     -2.3131:      0.0001:    YES   
*:          21556:[O-][N+](=O)C1=CC2=C(C=C1)C(=NO2)C(=O)OCCCN3CCCCC3                                                                                                                                                                        :     10.0439:     12.8960:     14.9503:     -2.0543:      0.0001:    YES   
*:          21566:CCCCNC1=C2N=CNC2=NC(=N1)SCC3=CC=CC=C3                                                                                                                                                                                     :     10.3218:     13.4810:     15.2576:     -1.7766:      0.0001:    YES   
*:          21573:NC(=N)NC(=N)NC1=CC=C(SC2=CC=C(NC(=N)NC(N)=N)C=C2)C=C1                                                                                                                                                                     :     19.6680:     32.0830:     25.5901:      6.4929:      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   
*:          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   
*:          21646:CCC(=O)OC(OC(=O)CC)C1=CC=C(OC(=O)CC)C=C1                                                                                                                                                                                  :      7.2359:      9.0230:     11.8460:     -2.8230:      0.0000:    YES   
*:          21671:CCN(CC)CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                         :      5.3460:      9.0600:      9.7567:     -0.6967:      0.0001:    YES   
*:          21686:CCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                      :      7.0709:     15.0200:     11.6636:      3.3564:      0.0001:    YES   
*:          21688:O=C(NC1=CC=CC=C1)N(CCC#N)C2CCCCC2                                                                                                                                                                                         :      7.4398:     12.0120:     12.0715:     -0.0595:      0.0001:    YES   
*:          21703:CCCCOC1=NC2=C(C=CC=C2)N=C1OCCCC                                                                                                                                                                                           :      3.9158:      6.3430:      8.1755:     -1.8325:      0.0000:    YES   
*:          21741:CC(=O)C1=CC2=C(C=C1O)C(C)(C)CCC2(C)C                                                                                                                                                                                      :      3.0067:      5.4230:      7.1705:     -1.7475:      0.0000:    YES   
*:          21782:CCC(=O)C1(CCN(C)CC1)C2=CC=CC(=C2)OC                                                                                                                                                                                       :      5.3155:      9.7930:      9.7230:      0.0700:      0.0000:    YES   
*:          21784:CC(C)C(=O)OC1(CCCCC1)CC2=CC=CC=N2                                                                                                                                                                                         :      2.5904:      7.1030:      6.7103:      0.3927:      0.0000:    YES   
*:          21840:CC[CH](N1CCOCC1)C(=O)NC2=C(C)C=CC=C2C                                                                                                                                                                                     :      5.8285:     12.0470:     10.2901:      1.7569:      0.0001:    YES   
*:          21854:CCNCCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                      :      8.8122:     13.4320:     13.5887:     -0.1567:      0.0000:    YES   
*:          21867:CC(C)(C)C1=CC(=C(O)C=C1)C2CCCCC2                                                                                                                                                                                          :      2.4344:      5.5380:      6.5378:     -0.9998:      0.0000:    YES   
*:          21870:COC1=C2C(=CC(=C1)C)C(C)(C)CCC2(C)C                                                                                                                                                                                        :      0.9157:      2.9870:      4.8589:     -1.8719:      0.0000:    YES   
*:          21872:CCC1=CC2=C(C=C1O)C(C)(C)CCC2(C)C                                                                                                                                                                                          :      1.7429:      5.6180:      5.7734:     -0.1554:      0.0000:    YES   
*:          21890:CCC[CH]1O[CH](CC2=CC=CC=C2)OC[CH]1CC                                                                                                                                                                                      :      2.6309:      4.8830:      6.7551:     -1.8721:      0.0000:    YES   
*:          21922:CCCCOCCOCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                              :      1.9003:      8.0970:      5.9473:      2.1497:      0.0000:    YES   
*:          21944:CC(C)CN(CC(C)C)C(=O)C1=CC(=CC=C1)C                                                                                                                                                                                        :      3.0403:      7.1900:      7.2077:     -0.0177:      0.0000:    YES   
*:          21949:CCCCCCCCCCOC(=O)C1=CC=CC=N1                                                                                                                                                                                               :      0.9695:      6.2350:      4.9183:      1.3167:      0.0000:    YES   
*:          21970:CN(CCC1CCCCC1)CCC2=CC=CC=N2                                                                                                                                                                                               :      2.2620:      7.7850:      6.3472:      1.4378:      0.0000:    YES   
*:          22020:OC(=O)CCCCC1CCC(CC1)C(=O)CCCC(O)=O                                                                                                                                                                                        :      4.5065:     13.5640:      8.8286:      4.7354:      0.0000:    YES   
*:          22030:CCCCC[CH](C)NC[CH](O)CC1=CC=CC=C1                                                                                                                                                                                         :      3.5600:      9.3240:      7.7822:      1.5418:      0.0000:    YES   
*:          22034:CCN(CC)CC[CH](C)[CH](CC1=CC=CS1)OC(C)=O                                                                                                                                                                                   :      4.2580:      7.5580:      8.5539:     -0.9959:      0.0001:    YES   
*:          22039:CCCCCCCCCCCSC1=CC=CC=N1                                                                                                                                                                                                   :      0.1596:      3.8660:      4.0229:     -0.1569:      0.0000:    YES   
*:          22049:CCN(CC)CC1=C(O)C=C(CN(CC)CC)C(=C1)O                                                                                                                                                                                       :      8.5439:     16.2650:     13.2921:      2.9729:      0.0000:    YES   
*:          22067:CCC[CH]1O[CH](OC[CH]1CC)[CH]2CC=CC[CH]2C                                                                                                                                                                                  :      1.8793:      3.4630:      5.9241:     -2.4611:      0.0001:    YES   
*:          22107:CCCCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                                    :      1.0493:      4.5950:      5.0066:     -0.4116:      0.0000:    YES   
*:          22115:CCCCCCCCC[C]1(OC1(C)C)C(=O)OCC                                                                                                                                                                                            :      2.3967:      4.2170:      6.4961:     -2.2791:      0.0000:    YES   
*:          22145:C[CH](CN1CCCCC1)SS[CH](C)CN2CCCCC2                                                                                                                                                                                        :      2.4859:      9.0060:      6.5947:      2.4113:      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   
*:          22172:CCCCCCCCCCCCSCCCC(O)=O                                                                                                                                                                                                    :      1.8142:      6.6350:      5.8522:      0.7828:      0.0000:    YES   
*:          22235:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                                                                   :      9.2414:     11.3980:     14.0632:     -2.6652:      0.0002:    YES   
*:          22253:S1C2=CC=CC=C2C=C1C3=NC4=CC=CC=C4C=C3                                                                                                                                                                                      :      4.6128:      8.5530:      8.9461:     -0.3931:      0.0001:    YES   
*:          22254:OC1=NN=C(C2=CC=CC=C2)C(=C1C#N)C3=CC=CC=C3                                                                                                                                                                                 :      6.8697:     13.6540:     11.4411:      2.2129:      0.0001:    YES   
*:          22263:[O-][N+](=O)C1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                      :      7.6309:     12.3270:     12.2828:      0.0442:      0.0001:    YES   
*:          22269:OC(=O)C=CC(=O)NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                                  :      9.3502:     17.7280:     14.1835:      3.5445:      0.0001:    YES   
*:          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   
*:          22309:OC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                   :      6.5996:     10.8070:     11.1426:     -0.3356:      0.0001:    YES   
*:          22315:OC(=O)C1=C(NC2=CC3=C(C=CC=C3)C=C2)C=CC=C1                                                                                                                                                                                 :      6.4653:     11.6860:     10.9941:      0.6919:      0.0001:    YES   
*:          22320:OC1=CC2=C(C=CC=C2)C=C1C(=O)NC3=CC=CC=C3                                                                                                                                                                                   :      6.6583:     10.8070:     11.2074:     -0.4004:      0.0001:    YES   
*:          22374:OC1=C(CNC2=C(C=CC=C2)[N+]([O-])=O)C3=CC=CC=C3C=C1                                                                                                                                                                         :      7.3264:     12.5290:     11.9461:      0.5829:      0.0001:    YES   
*:          22381:CC1=C(C=CC=C1)N=NC2=C(O)C3=CC=CC(=C3C=C2)S(O)(=O)=O                                                                                                                                                                       :     11.6573:     16.1140:     16.7340:     -0.6200:      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   
*:          22420:C[CH]1CCC2=CC3=C(SC4=CC=CC=C34)C=C2C1=O                                                                                                                                                                                   :      3.7122:      7.8830:      7.9504:     -0.0674:      0.0001:    YES   
*:          22470:CC1=C(CC(O)=O)C2=C(N1)C=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                :      7.3007:     12.2100:     11.9176:      0.2924:      0.0001:    YES   
*:          22496:COC1=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=CC=C1                                                                                                                                                                        :     12.8985:     18.5300:     18.1062:      0.4238:      0.0001:    YES   
*:          22515:CN(C)C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2                                                                                                                                                                                     :      5.6545:      8.3590:     10.0977:     -1.7387:      0.0001:    YES   
*:          22520:NNC(=O)CCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                      :      6.7242:     13.3210:     11.2803:      2.0407:      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   
*:          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   
*:          22545:O=CC=CC=CC=CC=CC=CC1=CC=CC=C1                                                                                                                                                                                             :      0.5486:      5.3900:      4.4530:      0.9370:      0.0000:    YES   
*:          22581:CC(=O)OCC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      7.1655:     10.9470:     11.7682:     -0.8212:      0.0001:    YES   
*:          22586:CCOC(=O)C1=CC=C(C=CC2=CC=C(C=C2)S(O)(=O)=O)C=C1                                                                                                                                                                           :      7.6307:     12.3060:     12.2825:      0.0235:      0.0001:    YES   
*:          22617:CN(C)C1=CC=C(C=CC(=O)C2=C(O)C=CC=C2)C=C1                                                                                                                                                                                  :      6.8243:      9.3170:     11.3910:     -2.0740:      0.0000:    YES   
*:          22631:OCCOC1=CC=C(C=C1)N2C(=O)[CH]3[CH]4C[CH](C=C4)[CH]3C2=O                                                                                                                                                                    :      6.5629:     12.5780:     11.1020:      1.4760:      0.0001:    YES   
*:          22635:CCNC(=N)NC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                      :      8.4243:     12.4460:     13.1599:     -0.7139:      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   
*:          22685:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=CN=C(SCC4=CC=CC=C4)N=C23                                                                                                                                                               :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    YES   
*:          22714:CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                  :      3.8199:      7.7260:      8.0695:     -0.3435:      0.0000:    YES   
*:          22717:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CC=C                                                                                                                                                                                        :      3.2844:      5.6560:      7.4775:     -1.8215:      0.0000:    YES   
*:          22735:CCOC(=O)[CH](O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      7.4432:      7.9390:     12.0752:     -4.1362:      0.0001:    YES   
*:          22742:CCOC(=O)C(C(=O)OCC)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                    :      4.8580:      8.2370:      9.2172:     -0.9802:      0.0000:    YES   
*:          22760:CN(C)CCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                      :      4.1708:      9.3050:      8.4575:      0.8475:      0.0000:    YES   
*:          22764:OC1=CC=C(CC[CH]2CCNC3=C2C=CC=C3)C=C1                                                                                                                                                                                      :      5.1559:     10.3980:      9.5465:      0.8515:      0.0001:    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   
*:          22782:CC(C)C1=CC(=C(C)C=C1O)N=CC2=CC=C(O)C=C2                                                                                                                                                                                   :      5.5814:     11.6400:     10.0169:      1.6231:      0.0000:    YES   
*:          22801:O=C(C=CC=CC1=CC2=C(OCO2)C=C1)N3CCCCC3                                                                                                                                                                                     :      6.0723:     11.7140:     10.5596:      1.1544:      0.0001:    YES   
*:          22809:COC1=CC(=CC=C1OC(C)=O)C(=O)[CH](C)[N+]2=CC=CC=C2                                                                                                                                                                          :     10.6163:     16.7240:     15.5832:      1.1408:      0.0001:    YES   
*:          22851:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)N3CCCCC3                                                                                                                                                                                     :      6.5717:     10.0150:     11.1117:     -1.0967:      0.0001:    YES   
*:          22854:CCOC1=C(OCC)C=C(C=C1)C=NNC2=CC=CC=C2                                                                                                                                                                                      :      5.7147:      8.5950:     10.1643:     -1.5693:      0.0001:    YES   
*:          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   
*:          22890:CN1C(=O)N(C)C2=C(N=C(CCCC3=NC4=C(N3)N(C)C(=O)N(C)C4=O)N2)C1=O                                                                                                                                                             :     19.9573:     25.2860:     25.9100:     -0.6240:      0.0002:    YES   
*:          22892:CCCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      3.0727:      7.2640:      7.2435:      0.0205:      0.0000:    YES   
*:          22930:CCCN(CCC)C(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                         :      3.9861:      8.4890:      8.2532:      0.2358:      0.0000:    YES   
*:          22944:CC(C)CC[N+]1=CC=CC(=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                   :      8.2299:     12.7750:     12.9449:     -0.1699:      0.0000:    YES   
*:          22974:NC(=O)[CH](CNCC1=CC=CC=C1)NCC2=CC=CC=C2                                                                                                                                                                                   :      9.0574:     16.0070:     13.8598:      2.1472:      0.0001:    YES   
*:          23020:CC(=O)OC1[CH](OC(C)=O)[CH](OC(C)=O)C2(CO2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                       :     11.8933:     16.7770:     16.9949:     -0.2179:      0.0001:    YES   
*:          23040:C[N+](C)(CCO)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      8.5586:     19.0790:     13.3083:      5.7707:      0.0000:    YES   
*:          23048:CCCCCCOCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                        :      4.1465:      8.7190:      8.4306:      0.2884:      0.0000:    YES   
*:          23077:CCN(CC)CCC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                   :      5.6851:     10.2150:     10.1316:      0.0834:      0.0001:    YES   
*:          23078:CCN(CC)CCCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                      :      6.0451:     10.2150:     10.5296:     -0.3146:      0.0001:    YES   
*:          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   
*:          23102:CC(C)(C)C1CCC(CC1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                       :      2.1998:      3.7080:      6.2784:     -2.5704:      0.0000:    YES   
*:          23103:CC(C)[CH]1O[CH](OCC1(C)C)C=CC2=CC=CC=C2                                                                                                                                                                                   :      2.5933:      5.1440:      6.7135:     -1.5695:      0.0000:    YES   
*:          23104:CC(C)[CH]1CC[CH](C)C[CH]1OC(=O)C2=C(O)C=CC=C2                                                                                                                                                                             :      3.3343:      4.5900:      7.5327:     -2.9427:      0.0001:    YES   
*:          23115:CCCCNC(=O)C1=CC=CC(=C1O)C2CCCCC2                                                                                                                                                                                          :      5.5440:      8.5240:      9.9756:     -1.4516:      0.0000:    YES   
*:          23119:CCCC1=C(OCC=C)C(=CC(=C1)C(=O)NC)CCC                                                                                                                                                                                       :      4.8845:      8.8450:      9.2464:     -0.4014:      0.0000:    YES   
*:          23165:C[CH]1CC(C)(C)N=C(N1)C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                                                :      2.3435:      6.5040:      6.4373:      0.0667:      0.0001:    YES   
*:          23184:CCCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCCCC                                                                                                                                                                                       :      8.7246:     12.0080:     13.4918:     -1.4838:      0.0000:    YES   
*:          23198:CC(C)CC(CC(C)C)OC(=O)CC1=CC=CC=C1                                                                                                                                                                                         :      1.3732:      3.8630:      5.3647:     -1.5017:      0.0000:    YES   
*:          23217:CC[CH](C)C1=CC=C(OC[CH](C)OC(=O)C(C)C)C=C1                                                                                                                                                                                :      2.6037:      5.2160:      6.7250:     -1.5090:      0.0000:    YES   
*:          23223:COC1=CC=C(CC[C]2(C)O[CH](C)CC(C)(C)O2)C=C1                                                                                                                                                                                :      3.8866:      6.1110:      8.1432:     -2.0322:      0.0001:    YES   
*:          23231:CCCCOCCOCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                         :      3.8515:      9.7450:      8.1044:      1.6406:      0.0000:    YES   
*:          23239:CCCCNC(C)(C)COC(=O)CCC1=CC=CC=C1                                                                                                                                                                                          :      3.5424:      7.6350:      7.7627:     -0.1277:      0.0000:    YES   
*:          23249:CCCCNC1=CC(=C(C=C1)C#N)OCCN(CC)CC                                                                                                                                                                                         :      8.6939:     11.1880:     13.4579:     -2.2699:      0.0001:    YES   
*:          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   
*:          23291:CCCCCC[CH](C)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                       :      4.0327:      8.6090:      8.3048:      0.3042:      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   
*:          23336:CC(C)C1=C(OCC[N+](C)(C)C)C(=CC=C1)C(C)C                                                                                                                                                                                   :      7.2236:     14.2430:     11.8325:      2.4105:      0.0000:    YES   
*:          23342:CCCCCCC(CCCCCC)(C#N)C(=O)OCC                                                                                                                                                                                              :      3.0337:      5.5390:      7.2003:     -1.6613:      0.0001:    YES   
*:          23367:CCCCCCCCCCCCCCCCC#N                                                                                                                                                                                                       :     -0.5180:      2.6700:      3.2739:     -0.6039:      0.0001:    YES   
*:          23369:CCCCCCCCCCCC(=O)CN1CCOCC1                                                                                                                                                                                                 :      1.4523:      7.2430:      5.4520:      1.7910:      0.0000:    YES   
*:          23394:CCCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                                                 :     -0.8342:      2.9280:      2.9242:      0.0038:      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   
*:          23413:CCCCCCCCCCCCCCCCNC(N)=O                                                                                                                                                                                                   :      3.1785:      7.2500:      7.3605:     -0.1105:      0.0000:    YES   
*:          23424:CCCCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                                 :      1.3193:      7.0930:      5.3050:      1.7880:      0.0000:    YES   
*:          23427:CCCCCCCCC(N)CCCCCCCC                                                                                                                                                                                                      :     -0.2544:      3.1520:      3.5653:     -0.4133:      0.0000:    YES   
*:          23433:CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC                                                                                                                                                                                         :     10.7725:     16.7960:     15.7559:      1.0401:      0.0000:    YES   
*:          23435:O=C1C=CC(=O)N1C2=C3C=CC=C(N4C(=O)C=CC4=O)C3=CC=C2                                                                                                                                                                         :     10.6747:     16.9140:     15.6477:      1.2663:      0.0001:    YES   
*:          23452:O=C1NC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C=C12                                                                                                                                                                             :      6.0796:     10.1160:     10.5677:     -0.4517:      0.0001:    YES   
*:          23457:CN1C(=O)C=C2C3=C(C=CC=C3)C(=O)C4=C2C1=C(C=C4)C(O)=O                                                                                                                                                                       :     10.5599:     16.6990:     15.5209:      1.1781:      0.0001:    YES   
*:          23465:O=C1C=CC(C=C1)=NC2=CC3=C(NC4=CC=CC=C34)C=C2                                                                                                                                                                               :      7.0681:     11.0130:     11.6605:     -0.6475:      0.0001:    YES   
*:          23504:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CS4                                                                                                                                                                                   :      4.8279:      5.7800:      9.1839:     -3.4039:      0.0001:    YES   
*:          23512:NC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)S                                                                                                                                                                         :      9.1208:     11.2510:     13.9299:     -2.6789:      0.0002:    YES   
*:          23528:COC1=CC(=CC=C1O)C2=NC3=C(S2)N=C(S3)C4=CC=C(O)C(=C4)OC                                                                                                                                                                     :     12.2666:     22.2260:     17.4076:      4.8184:      0.0002:    YES   
*:          23540:CC1=C(N=CS1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                :      6.3072:     10.9000:     10.8194:      0.0806:      0.0001:    YES   
*:          23542:CC1=C(N=C2C=CC=CC2=N1)C3=NC4=C(C=CC=C4)N=C3C                                                                                                                                                                              :      6.9383:     11.8510:     11.5170:      0.3340:      0.0001:    YES   
*:          23554:[O-][N+](=O)C1=CC=C(C=C1)N=NNC2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                                                  :     10.3754:     12.1790:     15.3169:     -3.1379:      0.0001:    YES   
*:          23587:COC(=O)C1=C2C=CC=CC2=NC(=C1C)C3=CC=CC=C3                                                                                                                                                                                  :      5.2038:      9.4250:      9.5995:     -0.1745:      0.0001:    YES   
*:          23591:CCOC(=O)C1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                 :      5.8336:      8.8760:     10.2958:     -1.4198:      0.0001:    YES   
*:          23596:COC1=CC=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1                                                                                                                                                                               :      8.0921:     12.0340:     12.7925:     -0.7585:      0.0001:    YES   
*:          23599:COC1=C(OC)C=C(C=C1)C=C2N=C(OC2=O)C3=CC=CC=C3                                                                                                                                                                              :      7.2798:      8.9710:     11.8946:     -2.9236:      0.0001:    YES   
*:          23605:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=CC=C(NC3=CC=CC=C3)C=C2                                                                                                                                                                       :     10.5955:     14.8730:     15.5601:     -0.6871:      0.0001:    YES   
*:          23606:OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=C(NC3=CC=CC=C3)C=C2                                                                                                                                                                       :     10.5084:     14.8730:     15.4638:     -0.5908:      0.0001:    YES   
*:          23632:O=C(N1CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CC4                                                                                                                                                                            :      7.9790:     12.3010:     12.6676:     -0.3666:      0.0001:    YES   
*:          23647:NC1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N                                                                                                                                                                           :     15.3141:     22.9000:     20.7767:      2.1233:      0.0001:    YES   
*:          23655:CN1N=CC2=C1N=C(NC3=CC=CC=C3)N=C2NC4=CC=CC=C4                                                                                                                                                                              :     11.0991:     12.2500:     16.1169:     -3.8669:      0.0001:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23666:CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C)C=C2                                                                                                                                                                                 :      3.0204:      9.2770:      7.1856:      2.0914:      0.0000:    YES   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                       :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    YES   
*:          23686:CC(=O)[CH]1C(=O)C=C2OC3=C(C(=C(C)C(=C3C(C)=O)O)O)[C]2(C)C1=O                                                                                                                                                              :     10.7794:     20.5500:     15.7635:      4.7865:      0.0001:    YES   
*:          23707:CSC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=C2                                                                                                                                                                               :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23730:CCOC1=CC=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=C1                                                                                                                                                                       :     12.7525:     18.4080:     17.9448:      0.4632:      0.0001:    YES   
*:          23813:C[C](O)(CC(=O)CC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      5.1954:     13.4650:      9.5902:      3.8748:      0.0001:    YES   
*:          23827:COC1=CC(=C(C(=C1OC)O)C(=O)C=CC2=C(O)C=CC=C2)OC                                                                                                                                                                            :     10.0945:     15.1840:     15.0063:      0.1777:      0.0001:    YES   
*:          23858:CCCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                    :      6.3585:     10.4290:     10.8760:     -0.4470:      0.0001:    YES   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                 :      3.8349:     10.2700:      8.0861:      2.1839:      0.0001:    YES   
*:          23905:CN(C)C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)N(C)C                                                                                                                                                                            :      7.7562:     11.7100:     12.4212:     -0.7112:      0.0001:    YES   
*:          23918:O=C(NC1=CC=CC=C1)OCCCCOC(=O)NC2=CC=CC=C2                                                                                                                                                                                  :      9.2191:     10.6200:     14.0386:     -3.4186:      0.0001:    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   
*:          23954:CC(C)C1=CC=C(C=C1)C(=O)OCCC2=CC=CC=C2                                                                                                                                                                                     :      3.0427:      5.1400:      7.2103:     -2.0703:      0.0000:    YES   
*:          23967:CC[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                               :      4.4114:      8.3120:      8.7234:     -0.4114:      0.0000:    YES   
*:          23969:COC(=O)CCC1=CC(=C(OC)C=C1)OCC2=CC=CC=C2                                                                                                                                                                                   :      5.2855:      8.2750:      9.6898:     -1.4148:      0.0000:    YES   
*:          23971:CCO[CH](C)C1=CC(=C(OC(=O)C2=CC=CC=C2)C=C1)OC                                                                                                                                                                              :      6.4665:      7.7620:     10.9954:     -3.2334:      0.0001:    YES   
*:          23976:COC1=CC(=C(C(=O)C2=C(OC)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                           :      8.8177:     11.8510:     13.5947:     -1.7437:      0.0001:    YES   
*:          23981:CN1CCC[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      2.9248:      6.6090:      7.0800:     -0.4710:      0.0001:    YES   
*:          24008:CN(C)C[C](C)(OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                :      5.4456:      9.5800:      9.8668:     -0.2868:      0.0001:    YES   
*:          24035:COC1=C2O[CH]3C(=O)CC[CH]4[CH]5CC(=C2[C]34CCN5C)C=C1                                                                                                                                                                       :      6.6976:      9.5390:     11.2509:     -1.7119:      0.0004:    YES   
*:          24051:CC(C)C1=C(NC(=S)NN=CC2=C(O)C=CC=C2)C=C(C)C=C1                                                                                                                                                                             :      6.8174:     11.3770:     11.3834:     -0.0064:      0.0001:    YES   
*:          24069:CC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                                      :      5.6771:      8.6560:     10.1227:     -1.4667:      0.0001:    YES   
*:          24089:COC1=C(NC(=O)NC2=CC(=C(O)C=C2C)C(C)C)C=CC=C1                                                                                                                                                                              :      9.7091:     14.8330:     14.5802:      0.2528:      0.0001:    YES   
*:          24099:CC1=CC=CC(=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                                     :      6.8084:      7.5620:     11.3734:     -3.8114:      0.0001:    YES   
*:          24136:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                              :      5.0737:     10.6700:      9.4557:      1.2143:      0.0001:    YES   
*:          24148:CCOC(=O)[C]1(CCCCC1=O)CC(=O)OCC2=CC=CC=C2                                                                                                                                                                                 :      5.1990:     10.3850:      9.5942:      0.7908:      0.0001:    YES   
*:          24157:CC1=CC(=C(SC2=C(C)C=C(C)C=C2C)C(=C1)C)C                                                                                                                                                                                   :      1.2833:      4.2460:      5.2653:     -1.0193:      0.0000:    YES   
*:          24162:CCN(CC)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      2.7956:      6.2540:      6.9371:     -0.6831:      0.0000:    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   
*:          24182:C[CH](O)CN[CH](CC1=CC=CC=C1)C2=CC=C(C)C=C2                                                                                                                                                                                :      4.9665:     10.9910:      9.3372:      1.6538:      0.0001:    YES   
*:          24191:C[CH](N(C)CC1=CC=CC=C1)[C](C)(O)C2=CC=CC=C2                                                                                                                                                                               :      4.7674:     10.6900:      9.1170:      1.5730:      0.0001:    YES   
*:          24233:CON=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C                                                                                                                                                                               :      6.6745:      8.6330:     11.2254:     -2.5924:      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   
*:          24322:CC1(C)O[CH]2O[CH]3[CH](CNCCO)O[CH](O[CH]3[CH]2O1)C4=CC=CC=C4                                                                                                                                                              :     12.5303:     20.6180:     17.6992:      2.9188:      0.0002:    YES   
*:          24325:COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3                                                                                                                                                                                       :      7.9863:     13.7640:     12.6756:      1.0884:      0.0001:    YES   
*:          24343:CCN(CC)C(=O)C1CCN(CC1)CC(=O)C2=CC=CC=C2                                                                                                                                                                                   :      6.7327:     12.8890:     11.2897:      1.5993:      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   
*:          24373:CO[CH]1O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                 :     11.4541:     18.0530:     16.5094:      1.5436:      0.0001:    YES   
*:          24404:CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2                                                                                                                                                                                         :      3.3573:      9.0350:      7.5581:      1.4769:      0.0000:    YES   
*:          24407:OCCN(CCO)[CH](CC1=CC=CC=C1)[CH]2CCC=CC2                                                                                                                                                                                   :      4.3668:     10.7080:      8.6741:      2.0339:      0.0001:    YES   
*:          24410:CC(C)C1=CC(=C(C=C1)C(C)C)C(=O)CN2CCOCC2                                                                                                                                                                                   :      3.2690:      8.5990:      7.4605:      1.1385:      0.0000:    YES   
*:          24418:CC(C)OC1=CC=C(C=C1)C(=O)OCCCCN2CCCC2                                                                                                                                                                                      :      5.8392:      8.4870:     10.3019:     -1.8149:      0.0000:    YES   
*:          24436:CCN(CC)CCCNC1=C2N=C(OC)C=CC2=CC(=C1)OC                                                                                                                                                                                    :      9.3541:     13.5800:     14.1877:     -0.6077:      0.0001:    YES   
*:          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   
*:          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   
*:          24487:CCCCCCCCCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                           :      1.9344:      4.5800:      5.9851:     -1.4051:      0.0000:    YES   
*:          24488:CCCCC[CH](CCC)COC(=O)COC1=CC=CC=C1                                                                                                                                                                                        :      0.8212:      4.1620:      4.7544:     -0.5924:      0.0000:    YES   
*:          24493:CCCC[CH](CC)CO[CH](C)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                                 :      4.4561:      7.3390:      8.7729:     -1.4339:      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   
*:          24505:CCCCN(CCCC)C(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                        :      2.7196:      6.9430:      6.8531:      0.0899:      0.0000:    YES   
*:          24524:CC(C)COC(=O)C1=CC=C(NC(=O)CNCCCN(C)C)C=C1                                                                                                                                                                                 :      9.5237:     15.4370:     14.3753:      1.0617:      0.0000:    YES   
*:          24562:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C                                                                                                                                                                                    :      3.9153:      8.5650:      8.1750:      0.3900:      0.0000:    YES   
*:          24566:CCCC[CH]([CH]1CCC=C1)C(=O)OCCN2CCC[CH]2C                                                                                                                                                                                  :      3.7454:      6.2280:      7.9872:     -1.7592:      0.0001:    YES   
*:          24645:CCCCCCCCC[CH](C)C(C(=O)OCC)C(=O)OCC                                                                                                                                                                                       :      2.8792:      4.7800:      7.0296:     -2.2496:      0.0000:    YES   
*:          24656:CCCCCCCCC=CCCCCCCCC(N)=O                                                                                                                                                                                                  :      0.3988:      6.0380:      4.2874:      1.7506:      0.0000:    YES   
*:          24657:CCCCCCCCCCCCN1[CH](C)CC(=O)[CH]1C                                                                                                                                                                                         :      0.9967:      5.0660:      4.9483:      0.1177:      0.0000:    YES   
*:          24665:C(CCCCCN1CCOCC1)CCCCN2CCOCC2                                                                                                                                                                                              :      3.5625:     10.9630:      7.7850:      3.1780:      0.0000:    YES   
*:          24675:CCCCCC[CH](O)CC=CCCCCCCCCO                                                                                                                                                                                                :      0.8622:      4.9710:      4.7997:      0.1713:      0.0000:    YES   
*:          24715:CCCCN(CCCC)CCCCCCCCCCO                                                                                                                                                                                                    :      0.7282:      7.0290:      4.6515:      2.3775:      0.0000:    YES   
*:          24735:OC1=C(O)C=C2C(=C1)OC3=CC(=O)C(=CC3=C2C4=CC=CC=C4)O                                                                                                                                                                        :     11.2753:     16.4380:     16.3117:      0.1263:      0.0001:    YES   
*:          24739:OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC4=C1C=CC=C4                                                                                                                                                                       :     11.5626:     12.8660:     16.6293:     -3.7633:      0.0001:    YES   
*:          24745:O=C1C2=C(C=CC=C2)N(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                               :      5.2562:      8.0530:      9.6574:     -1.6044:      0.0001:    YES   
*:          24772:N(C1=NC2=CC=CC=C2S1)C3=CC=C(C=C3)N=NC4=CC=CC=C4                                                                                                                                                                           :      8.5217:     12.7010:     13.2675:     -0.5665:      0.0002:    YES   
*:          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   
*:          24810:CC(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC3=CC=CC=C3                                                                                                                                                                             :      8.6812:     11.8450:     13.4439:     -1.5989:      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   
*:          24852:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      3.0538:      8.8480:      7.2226:      1.6254:      0.0001:    YES   
*:          24878:OC(CC1=CC=CC=N1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      3.3037:     11.6090:      7.4988:      4.1102:      0.0001:    YES   
*:          24881:O=C([CH](C1=CC=CC=C1)[N+]2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      8.9610:     14.7900:     13.7532:      1.0368:      0.0001:    YES   
*:          24883:OC(CC1=CC=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      4.2347:     11.6090:      8.5282:      3.0808:      0.0001:    YES   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                                                                     :      5.3198:      8.0400:      9.7277:     -1.6877:      0.0001:    YES   
*:          24895:O=C1C2=C(C=CC=C2)C(=O)C3=C(C=CC=C13)N4CCCCC4                                                                                                                                                                              :      5.3285:     10.2830:      9.7374:      0.5456:      0.0001:    YES   
*:          24920:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=C(O)C=CC3=C2C=CC=C3                                                                                                                                                                   :     13.8729:     17.9750:     19.1834:     -1.2084:      0.0001:    YES   
*:          24949:COC1=C(OC(=O)C=CC2=CC=CC=C2)C=CC(=C1)CC=C                                                                                                                                                                                 :      4.5353:      6.8830:      8.8604:     -1.9774:      0.0000:    YES   
*:          24982:CN(CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                    :      9.4473:     15.6520:     14.2908:      1.3612:      0.0001:    YES   
*:          24990:CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3[CH]2N4CCOCC4                                                                                                                                                                             :      8.3045:     15.1860:     13.0275:      2.1585:      0.0001:    YES   
*:          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   
*:          25008:CC(=O)C1=CC=C(CCCC2=CC=C(C=C2)C(C)=O)C=C1                                                                                                                                                                                 :      2.4874:      8.5530:      6.5964:      1.9566:      0.0000:    YES   
*:          25019:OC(=O)CC1=CC=C(CCCC2=CC=C(CC(O)=O)C=C2)C=C1                                                                                                                                                                               :      5.7908:     13.2440:     10.2484:      2.9956:      0.0000:    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   
*:          25044:CN(CCC(=O)C1=CC=CC=C1)CCC(=O)C2=CC=CC=C2                                                                                                                                                                                  :      5.2009:     11.9430:      9.5963:      2.3467:      0.0000:    YES   
*:          25048:CN1CC[C](O)([CH](C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                          :      6.6908:     13.8300:     11.2434:      2.5866:      0.0001:    YES   
*:          25051:O=C(C[CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                :      3.5161:     11.4470:      7.7337:      3.7133:      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   
*:          25065:COC1=CC(=CC(=C1OC)OC)[CH]2NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                            :      8.1890:     13.8960:     12.8997:      0.9963:      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   
*:          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   
*:          25129:CCCN(CCC)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                      :      3.6637:      5.0830:      7.8969:     -2.8139:      0.0001:    YES   
*:          25133:C1CCN(CC1)[CH](CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      3.5968:      6.4870:      7.8228:     -1.3358:      0.0001:    YES   
*:          25159:C[C](O)([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      5.6519:     12.9790:     10.0948:      2.8842:      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   
*:          25177:CCOC(=O)[CH](C#N)[CH](C(C(=O)OCC)C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                     :      8.3600:     12.8630:     13.0887:     -0.2257:      0.0001:    YES   
*:          25185:COC1=CC2=C(NCCNC[CH](O)CO)C3=C(C=CC=C3)N=C2C=C1                                                                                                                                                                           :     12.2386:     20.6620:     17.3767:      3.2853:      0.0001:    YES   
*:          25190:NCC(CN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      5.0501:     10.4750:      9.4296:      1.0454:      0.0001:    YES   
*:          25206:CCOC1=CC=C(NC(=O)NC2=CC(=CC=C2C)C(C)C)C=C1                                                                                                                                                                                :      7.0812:     10.7280:     11.6750:     -0.9470:      0.0001:    YES   
*:          25227:N=C(NC1=CC=CC=C1)SCCCCCSC(=N)NC2=CC=CC=C2                                                                                                                                                                                 :      8.3407:     16.1220:     13.0675:      3.0545:      0.0001:    YES   
*:          25236:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3C=C2)O                                                                                                                                                                     :      4.6677:     10.7800:      9.0068:      1.7732:      0.0002:    YES   
*:          25247:CCCCCC[CH](C)CC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                               :      4.1121:      7.4340:      8.3926:     -0.9586:      0.0000:    YES   
*:          25254:CC(C)=C[CH]1[CH](C(=O)OCCC2=CC3=C(OCO3)C=C2)C1(C)C                                                                                                                                                                        :      5.4298:      7.0160:      9.8494:     -2.8334:      0.0001:    YES   
*:          25261:CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      2.6150:      6.1310:      6.7375:     -0.6065:      0.0000:    YES   
*:          25273:CN(C)CCOC1=C(CC2=C(C)C=CC=C2)C=CC=C1C                                                                                                                                                                                     :      3.4443:      7.6420:      7.6542:     -0.0122:      0.0000:    YES   
*:          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   
*:          25308:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N(C2CCCCC2)C3CCCCC3                                                                                                                                                                         :      6.1251:      9.8570:     10.6180:     -0.7610:      0.0001:    YES   
*:          25316:C[CH]1CCC(=O)C2=C3C(=CC(=C12)C)C(C)(C)CC3(C)C                                                                                                                                                                             :      1.8534:      4.6860:      5.8955:     -1.2095:      0.0001:    YES   
*:          25318:CCC1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                                  :      2.5091:      4.6860:      6.6204:     -1.9344:      0.0001:    YES   
*:          25320:CC(C)(C)C1=C(O)C(=CC(=C1)CC2=CC=CS2)C(C)(C)C                                                                                                                                                                              :      3.2515:      6.7420:      7.4411:     -0.6991:      0.0001:    YES   
*:          25323:CC(C)=C[CH]1[CH](C(=O)SCC2=C(C)C=CC(=C2)C)C1(C)C                                                                                                                                                                          :      1.2623:      4.5670:      5.2420:     -0.6750:      0.0001:    YES   
*:          25324:CC(C)=C[CH]1[CH](C(=O)SCC2=CC(=C(C)C=C2)C)C1(C)C                                                                                                                                                                          :      1.2623:      4.5670:      5.2420:     -0.6750:      0.0001:    YES   
*:          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   
*:          25329:C[C]12CCC(=O)C[CH]1CC=C3[CH]2CC[C]4(C)[CH]3CCC4=O                                                                                                                                                                         :      1.5872:      7.1610:      5.6012:      1.5598:      0.0002:    YES   
*:          25352:CC[N+](C)(CC)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                :      6.7357:     14.3960:     11.2931:      3.1029:      0.0001:    YES   
*:          25372:C[CH]1CCC[C]2(C)[CH]1CCC3=C2C=CC(=C3)C(C)C                                                                                                                                                                                :      0.0244:      1.6220:      3.8735:     -2.2515:      0.0001:    YES   
*:          25377:CCCCCCCCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                   :      6.4457:     10.3360:     10.9724:     -0.6364:      0.0001:    YES   
*:          25420:CCN(CC)CCSC(=O)[CH](C1CCCC1)C2=CC=CC=C2                                                                                                                                                                                   :      3.8542:      7.9750:      8.1074:     -0.1324:      0.0001:    YES   
*:          25429:CC(C)OC1=CC(=C(C(=O)OCCN2CCC[CH]2C)C(=C1)C)C                                                                                                                                                                              :      6.1586:      8.5240:     10.6551:     -2.1311:      0.0001:    YES   
*:          25451:CCCN(CCC)C[CH](O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                :     10.0448:     17.5030:     14.9514:      2.5516:      0.0001:    YES   
*:          25481:C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                                                                                                     :      3.1693:      6.1980:      7.3503:     -1.1523:      0.0002:    YES   
*:          25482:C[C]12CC[CH]3[CH](CCC4=C[CH](O)CC[C]34C)[CH]1CC[CH]2O                                                                                                                                                                     :      3.4144:      6.1980:      7.6213:     -1.4233:      0.0002:    YES   
*:          25490:CCCCCCCCCCCCC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                           :      1.8811:      5.5690:      5.9261:     -0.3571:      0.0000:    YES   
*:          25522:CC(C)C1=C(OC(=O)N2CCCCC2)C=C(C)C(=C1)[N+](C)(C)C                                                                                                                                                                          :     10.8830:     17.7170:     15.8780:      1.8390:      0.0001:    YES   
*:          25593:CCCCCCCCCCCCCCCCN=C(C)C(O)=O                                                                                                                                                                                              :      1.7337:      4.1740:      5.7631:     -1.5891:      0.0000:    YES   
*:          25594:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NCCCC                                                                                                                                                                                        :      4.7487:      7.6600:      9.0964:     -1.4364:      0.0000:    YES   
*:          25600:CCCCCCCCCCCC1=NC(C)(C)CN1C[CH](C)O                                                                                                                                                                                        :      3.0340:      8.5650:      7.2007:      1.3643:      0.0000:    YES   
*:          25610:CCCCCCCCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                            :      3.2210:      6.4470:      7.4074:     -0.9604:      0.0000:    YES   
*:          25623:CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                     :     10.7183:     21.4090:     15.6959:      5.7131:      0.0000:    YES   
*:          25628:CCCC[CH](CC)CC[CH](CC[CH](CC)CCCC)S(O)(=O)=O                                                                                                                                                                              :      1.1833:      5.6840:      5.1547:      0.5293:      0.0000:    YES   
*:          25634:C[N+]1(CCCCCCC1)CCC[N+]2(C)CCCCCCC2                                                                                                                                                                                       :     11.2101:     17.2600:     16.2396:      1.0204:      0.0000:    YES   
*:          25651:[O-][N+](=O)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=CC=C(C=C24)[N+]([O-])=O                                                                                                                                                        :      5.8588:     10.5210:     10.3236:      0.1974:      0.0002:    YES   
*:          25662:O=C1OC(=CC1=C2OC(=O)C(=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                         :      6.2886:      8.5110:     10.7988:     -2.2878:      0.0001:    YES   
*:          25677:C1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                :      2.7536:      5.7140:      6.8907:     -1.1767:      0.0001:    YES   
*:          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   
*:          25705:OC(=O)C1=C(C=CC=N1)C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4C3                                                                                                                                                                      :      8.7787:     18.0000:     13.5517:      4.4483:      0.0001:    YES   
*:          25716:OC1=C(N=NC2=CC3=C(C=C2)C=C(C=C3)S(O)(=O)=O)C4=C(C=CC=C4)C=C1                                                                                                                                                              :     11.1295:     17.1670:     16.1506:      1.0164:      0.0002:    YES   
*:          25746:OC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3O                                                                                                                                                                              :      4.6541:     13.3700:      8.9918:      4.3782:      0.0001:    YES   
*:          25800:CN1C2=C(SC3=C1C=CC(=C3)C=C4SC(=S)N(CC=C)C4=O)C=CC=C2                                                                                                                                                                      :      7.7905:     12.2020:     12.4591:     -0.2571:      0.0002:    YES   
*:          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   
*:          25870:C1CC2=C(C=CC=C2)C(=C1)C3=CCCC4=C3C=CC=C4                                                                                                                                                                                  :      2.3768:      4.0420:      6.4741:     -2.4321:      0.0001:    YES   
*:          25916:COC1=CC=CC(=C1)C=CC(=O)C=CC=CC2=CC=CC=C2                                                                                                                                                                                  :      2.7590:      8.6860:      6.8966:      1.7894:      0.0000:    YES   
*:          25922:O[CH](C1=CC=CC=C1)C2=C(C=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                                                                         :      6.0883:     10.2430:     10.5773:     -0.3343:      0.0001:    YES   
*:          26036:NC(=O)CN1CCC(CC1)=C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                               :      6.3615:     12.5730:     10.8793:      1.6937:      0.0001:    YES   
*:          26052:CC(=NNC(=O)CSCC(=O)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                         :      9.6135:     14.6270:     14.4745:      0.1525:      0.0001:    YES   
*:          26071:CCC(C)(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2                                                                                                                                                                          :      5.6355:      6.7880:     10.0767:     -3.2887:      0.0001:    YES   
*:          26076:CC[C](C)(OC(=O)C1=CC=C(C=C1)C(=O)O[C](C)(CC)C#C)C#C                                                                                                                                                                       :      5.7845:      7.2340:     10.2414:     -3.0074:      0.0002:    YES   
*:          26091:C=CCN(CC=C)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      3.0620:      6.2640:      7.2317:     -0.9677:      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   
*:          26143:CN(C)CCN(CC1=CC=CC=C1)C2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                               :      7.7780:     12.2350:     12.4453:     -0.2103:      0.0001:    YES   
*:          26150:C(CNCC=CC1=CC=CC=C1)NCC=CC2=CC=CC=C2                                                                                                                                                                                      :      5.9989:     10.7640:     10.4785:      0.2855:      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   
*:          26171:CC1=CC=CC(=C1C)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)C                                                                                                                                                                          :     10.1127:     10.6950:     15.0264:     -4.3314:      0.0001:    YES   
*:          26190:COC1=CC=CC(=C1OC)C=NNC(=N)C(=N)NN=CC2=C(OC)C(=CC=C2)OC                                                                                                                                                                    :     13.0823:     18.2740:     18.3095:     -0.0355:      0.0001:    YES   
*:          26235:O[CH]([CH](CN1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :      4.4851:     10.8010:      8.8049:      1.9961:      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   
*:          26277:C1CN(CCN1CCC2=CC=CC=C2)CCC3=CC=CC=C3                                                                                                                                                                                      :      5.3513:      9.9140:      9.7625:      0.1515:      0.0001:    YES   
*:          26292:CCC1C(O)N2C3CC1C4C(O)C5(CC24)C3N(C)C6=CC=CC=C56                                                                                                                                                                           :     11.2194:     12.5730:     16.2499:     -3.6769:      0.0003:    YES   
*:          26298:CCN(CC)C1=CC=C(NC(=O)C2=CC(=C(OC)C(=C2)OC)OC)C=C1                                                                                                                                                                         :     10.8673:     14.1490:     15.8607:     -1.7117:      0.0001:    YES   
*:          26342:CCN(CC)C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                                  :      5.6766:     10.6330:     10.1222:      0.5108:      0.0001:    YES   
*:          26368:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                          :      7.9194:     13.3660:     12.6016:      0.7644:      0.0001:    YES   
*:          26372:CC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                                                      :     13.7071:     21.8010:     19.0001:      2.8009:      0.0001:    YES   
*:          26384:CCN(CC)CCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                             :      7.3946:     14.2140:     12.0215:      2.1925:      0.0001:    YES   
*:          26391:CCCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCCC)C=C1                                                                                                                                                                  :     10.4826:     12.7750:     15.4353:     -2.6603:      0.0001:    YES   
*:          26397:CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C                                                                                                                                                                                     :      0.4386:      2.9280:      4.3314:     -1.4034:      0.0000:    YES   
*:          26404:C[CH]1C=C2[CH]3CC[CH](O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                                 :      3.0367:      8.3130:      7.2036:      1.1094:      0.0002:    YES   
*:          26407:CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C[C]4(C)[CH]3CC[C]12C                                                                                                                                                                   :      2.2392:      7.3110:      6.3220:      0.9890:      0.0002:    YES   
*:          26456:O=C(CCCCCC1CCCCC1)OCCC2=CC=CC=C2                                                                                                                                                                                          :      0.8749:      3.8510:      4.8137:     -0.9627:      0.0000:    YES   
*:          26488:CCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CC                                                                                                                                                                                 :      3.2995:      5.4200:      7.4942:     -2.0742:      0.0000:    YES   
*:          26490:CCCCOC(=O)C1=CC=CC(=C1)C(=O)OC[CH](CC)CCCC                                                                                                                                                                                :      3.3069:      5.4200:      7.5024:     -2.0824:      0.0000:    YES   
*:          26516:CCN(CC)CCC[CH](C)NC1=C2C=C(C)C(=CC2=NC=C1)C                                                                                                                                                                               :      6.2964:     11.7520:     10.8074:      0.9446:      0.0001:    YES   
*:          26523:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCCCCCN                                                                                                                                                                                       :      5.6063:     13.3810:     10.0444:      3.3366:      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   
*:          26583:CC(C)(C)CC(C)(C)C1=CC(=C(O)C(=C1)O)CN2CCCCC2                                                                                                                                                                              :      6.4607:     12.5780:     10.9891:      1.5889:      0.0001:    YES   
*:          26607:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC                                                                                                                                                                              :      7.5812:      9.4230:     12.2278:     -2.8048:      0.0000:    YES   
*:          26615:CCCCCCCCC1=CC=C(OCCOCCN(C)C)C=C1                                                                                                                                                                                          :      2.8676:      7.5830:      7.0167:      0.5663:      0.0000:    YES   
*:          26617:CCCCCCCCCCCCNCC1=CC=C(O)C(=C1)OC                                                                                                                                                                                          :      5.7806:      9.7280:     10.2371:     -0.5091:      0.0000:    YES   
*:          26626:CCCCCCCCC=CCCCCCCCC(=O)OC=C                                                                                                                                                                                               :      0.5717:      1.0200:      4.4785:     -3.4585:      0.0000:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                                                                                                 :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26636:CCCCOCCOCCOC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                         :      0.3540:      6.1850:      4.2379:      1.9471:      0.0000:    YES   
*:          26715:[O-][N+](=O)C1=CC2=C(C=C1)C(=O)N(C3C4=C(OC5=C3C=CC=C5)C=CC=C4)C2=O                                                                                                                                                        :     11.1429:     13.2420:     16.1653:     -2.9233:      0.0003:    YES   
*:          26720:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=O)C5=C1C=CC=C5                                                                                                                                                                      :      7.9813:     10.8390:     12.6701:     -1.8311:      0.0002:    YES   
*:          26749:CC1=CC=C(NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C2)C=C1                                                                                                                                                                      :      9.8885:     13.0480:     14.7786:     -1.7306:      0.0001:    YES   
*:          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   
*:          26766:COC1=CC=C(C=C1)C(C#N)=C(C2=CC=CC=C2)C3=CC=NC=C3                                                                                                                                                                           :      6.4317:     12.0200:     10.9570:      1.0630:      0.0001:    YES   
*:          26775:O=C(C=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                               :      2.5380:      7.9830:      6.6524:      1.3306:      0.0001:    YES   
*:          26782:COC1=C(C=CC=C1)C23C4=CC=CC=C4C2(O)C5=CC=CC=C35                                                                                                                                                                            :      5.2729:     10.8270:      9.6759:      1.1511:      0.0002:    YES   
*:          26803:O=C(C[N+]1=CC=CC=C1)C2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3                                                                                                                                                                       :      9.9498:     15.7190:     14.8464:      0.8726:      0.0001:    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   
*:          26828:CC1=CC=C2N=C(SC2=C1)C3=CC=C(NC(=O)C4=CC=C(N)C=C4)C(=C3)S(O)(=O)=O                                                                                                                                                         :     14.6549:     23.9240:     20.0480:      3.8760:      0.0002:    YES   
*:          26854:O=C([CH](CC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      2.2933:      7.0710:      6.3818:      0.6892:      0.0001:    YES   
*:          26856:COC(C(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      3.8528:      8.2760:      8.1059:      0.1701:      0.0001:    YES   
*:          26880:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C(=O)C4=CC=CC=C4                                                                                                                                                                       :      5.4474:     10.2360:      9.8687:      0.3673:      0.0001:    YES   
*:          26893:CN(C)C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=NC=C3                                                                                                                                                                             :      5.7751:      9.9390:     10.2311:     -0.2921:      0.0001:    YES   
*:          26920:COC1=CC(=CC=C1O)C=C2CCC(=CC3=CC(=C(O)C=C3)OC)C2=O                                                                                                                                                                         :      8.8508:     17.9470:     13.6314:      4.3156:      0.0001:    YES   
*:          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   
*:          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   
*:          27019:CC(=O)NC1=CC=C(C=C1)C(=O)C[CH](N2CCOCC2)C3=CC=CC=C3                                                                                                                                                                       :      8.2186:     17.3880:     12.9325:      4.4555:      0.0001:    YES   
*:          27052:CCOC(=O)C(N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                               :      4.3659:      7.8100:      8.6731:     -0.8631:      0.0001:    YES   
*:          27053:CN1O[CH]2CC[CH]1C[CH](C2)OC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                       :      5.7109:      9.1860:     10.1601:     -0.9741:      0.0001:    YES   
*:          27060:CCC(CC)C(=O)OC1=C(C=CC=C1C(=O)N(C)C)C2=CC=CC=C2                                                                                                                                                                           :      5.8865:     10.5140:     10.3542:      0.1598:      0.0001:    YES   
*:          27098:COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)N3CCCCC3                                                                                                                                                                          :      9.6667:     14.3820:     14.5333:     -0.1513:      0.0001:    YES   
*:          27101:CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2=C(O)C=CC(=C2)NC(C)=O                                                                                                                                                                    :     12.3747:     19.8830:     17.5271:      2.3559:      0.0001:    YES   
*:          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   
*:          27129:CCC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                           :      3.1387:      9.3040:      7.3165:      1.9875:      0.0001:    YES   
*:          27141:CCOC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      3.7291:      8.7540:      7.9691:      0.7849:      0.0001:    YES   
*:          27146:OCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                               :      4.3304:     12.0290:      8.6339:      3.3951:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                    :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          27229:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CS)[C]4(C)CC(=O)[CH]23                                                                                                                                                         :      5.8585:     12.8630:     10.3232:      2.5398:      0.0002:    YES   
*:          27234:C[C]12CCC(=O)C[CH]1CC[CH]3[CH]4CC[C](O)(C(=O)C=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                      :      6.1516:     13.4190:     10.6473:      2.7717:      0.0002:    YES   
*:          27274:CCN(CC)CCOC(COC1=CC=CC=C1)COC2=CC=CC=C2                                                                                                                                                                                   :      4.0939:     10.4810:      8.3725:      2.1085:      0.0000:    YES   
*:          27292:CN(C)C(=O)C(CC[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                        :     10.2761:     20.6560:     15.2071:      5.4489:      0.0001:    YES   
*:          27293:CCCN(CCC)C[CH](O)C1=CC2=C(C=C1)C=C3CCCCC3=N2                                                                                                                                                                              :      5.6897:     13.2690:     10.1367:      3.1323:      0.0001:    YES   
*:          27302:CCO[CH](C)C(O)(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C                                                                                                                                                                      :      8.3898:     12.9170:     13.1217:     -0.2047:      0.0001:    YES   
*:          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   
*:          27350:CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                        :      8.4788:     15.9550:     13.2201:      2.7349:      0.0001:    YES   
*:          27362:COC1=CC(=C2N=CC=CC2=C1)NCCN(CC(C)C)C3CCCC3                                                                                                                                                                                :      7.0658:     13.1770:     11.6579:      1.5191:      0.0001:    YES   
*:          27401:CC1=C2CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH](O)[CH]3[C]2(C)CCC1=O                                                                                                                                                            :      5.0940:      9.5720:      9.4780:      0.0940:      0.0002:    YES   
*:          27409:CC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                        :      6.2727:      9.1750:     10.7812:     -1.6062:      0.0002:    YES   
*:          27411:CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                        :      6.1686:      9.4800:     10.6660:     -1.1860:      0.0000:    YES   
*:          27426:CC[CH](C)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC(C)C                                                                                                                                                                             :      6.7884:     12.8210:     11.3513:      1.4697:      0.0001:    YES   
*:          27456:CCCC[CH](CC)CC[CH](CC(C)C)OC(=O)C1=CC=CC=C1                                                                                                                                                                               :      0.5127:      2.8600:      4.4133:     -1.5533:      0.0000:    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   
*:          27519:CCCCCCCCC=CCCCCCCCC1=NC[CH](C)O1                                                                                                                                                                                          :      0.5622:      2.4420:      4.4681:     -2.0261:      0.0000:    YES   
*:          27566:CCCCCCCCCCCCCCCCCCC(CO)CO                                                                                                                                                                                                 :     -0.6920:      4.5450:      3.0815:      1.4635:      0.0000:    YES   
*:          27607:O=C1OC(=O)[CH]2[CH]1[CH](N3[CH]4[CH]([CH](N23)C5=CC=CC=C5)C(=O)OC4=O)C6=CC=CC=C6                                                                                                                                          :     12.8314:     14.1140:     18.0320:     -3.9180:      0.0004:    YES   
*:          27663:CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=NC4=CC=CC(=C4)C                                                                                                                                                                        :      8.2885:     11.4560:     13.0097:     -1.5537:      0.0001:    YES   
*:          27664:O=C1N([CH](C=C1NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                       :      6.5483:     11.1780:     11.0858:      0.0922:      0.0001:    YES   
*:          27722:CN(C)C1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3                                                                                                                                                                          :      6.3480:      7.3130:     10.8644:     -3.5514:      0.0001:    YES   
*:          27745:O=C(C[CH](SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      2.4990:      9.0430:      6.6093:      2.4337:      0.0001:    YES   
*:          27829:C(CC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                                :      3.8618:      7.5930:      8.1159:     -0.5229:      0.0001:    YES   
*:          27861:OC1=C(CNCC2=CC=CC=C2)C=C(O)C(=C1)CNCC3=CC=CC=C3                                                                                                                                                                           :     10.8379:     19.6270:     15.8281:      3.7989:      0.0001:    YES   
*:          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   
*:          27896:COC1=CC=C2C=CC=CC2=C1[CH](CC3=CC=C(C)C=C3)NCCO                                                                                                                                                                            :      5.5776:     13.3520:     10.0127:      3.3393:      0.0001:    YES   
*:          27900:CC1(C)CCC(=O)C2=C1OC3=C(C2C4=CC=CC=N4)C(=O)CCC3(C)C                                                                                                                                                                       :      6.4267:     11.8120:     10.9514:      0.8606:      0.0001:    YES   
*:          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   
*:          27920:C[CH](S[CH](C)C(=O)NN=C(C)C1=CC=CC=C1)C(=O)NN=C(C)C2=CC=CC=C2                                                                                                                                                             :      7.4361:     14.3810:     12.0674:      2.3136:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                     :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27942:CC(C)C1=CC2=C(C=C1)C3=CC(=CC(=C3C=C2)C)[CH](O)CN(C)C                                                                                                                                                                      :      6.4228:     11.5330:     10.9471:      0.5859:      0.0001:    YES   
*:          27972:O=S(=O)(N1CCOCC1)C2=CC=C(OCCOC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C=C2                                                                                                                                                          :     12.1325:     16.9100:     17.2594:     -0.3494:      0.0002:    YES   
*:          27979:CCCCCCCCCC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                   :      2.4093:      3.8630:      6.5101:     -2.6471:      0.0000:    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   
*:          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   
*:          28022:CCCCNC(=NCCCC)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                   :      4.0897:      7.2850:      8.3678:     -1.0828:      0.0001:    YES   
*:          28027:CCCCN(CCCC)C(=N)C1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                :      4.7579:      8.6360:      9.1065:     -0.4705:      0.0001:    YES   
*:          28043:C[CH]1C[C]2(C)[CH]3[CH](CCC2=CC1=O)[CH]4CC[CH](C(C)=O)[C]4(C)CC3=O                                                                                                                                                        :      2.4190:     10.4830:      6.5208:      3.9622:      0.0002:    YES   
*:          28044:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]45OCCC5=O                                                                                                                                                                 :      3.2356:      8.6250:      7.4236:      1.2014:      0.0004:    YES   
*:          28046:COC1=CC=CC(=C1OC)[CH](CC=C)OC(=O)[CH]2[CH](C=C(C)C)C2(C)C                                                                                                                                                                 :      3.2796:      6.4190:      7.4722:     -1.0532:      0.0001:    YES   
*:          28060:O=C(SCCCCN1CCCC1)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                            :      2.7933:      8.0160:      6.9346:      1.0814:      0.0001:    YES   
*:          28086:CCN(CC)CCCNC1=NC(=CC(=N1)NC2=CC3=C(N)C=C(C)N=C3C=C2)C                                                                                                                                                                     :     14.0741:     18.8760:     19.4059:     -0.5299:      0.0001:    YES   
*:          28112:C[CH]1C[CH]2[CH]3CC[CH](C(C)=O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                          :      1.0506:      7.0640:      5.0079:      2.0561:      0.0002:    YES   
*:          28166:CCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC                                                                                                                                                                                   :      3.1244:      5.1740:      7.3006:     -2.1266:      0.0000:    YES   
*:          28169:CCCCOC(=O)C1=CC=CC(=C1)C(=O)OCCCCCCCC(C)C                                                                                                                                                                                 :      3.1530:      5.1740:      7.3323:     -2.1583:      0.0000:    YES   
*:          28171:C[CH]1CC=CC[CH]1COC(=O)CCCCC(=O)OC[CH]2CC=CC[CH]2C                                                                                                                                                                        :      3.0187:      5.1100:      7.1837:     -2.0737:      0.0001:    YES   
*:          28183:CCCCCCCCOC(=O)C1=CC=C(OCCCN2CCOCC2)C=C1                                                                                                                                                                                   :      4.8211:     10.0490:      9.1764:      0.8726:      0.0000:    YES   
*:          28223:CCCCCN(CCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                                   :      5.3524:     10.7670:      9.7638:      1.0032:      0.0001:    YES   
*:          28233:CCCCCCCCCCCCCCCCNC1=CC=CC=C1                                                                                                                                                                                              :      0.9023:      3.5330:      4.8440:     -1.3110:      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   
*:          28315:OC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C3=C(C=CC=C3)C=C1C(=O)NC4=CC=CC=C4                                                                                                                                                     :     11.4638:     15.7750:     16.5201:     -0.7451:      0.0002:    YES   
*:          28334:OC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                             :     19.2667:     29.1310:     25.1464:      3.9846:      0.0002:    YES   
*:          28346:O=C1CC(=C([CH]1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                        :      2.8236:      8.2610:      6.9681:      1.2929:      0.0001:    YES   
*:          28365:OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                         :     15.3675:     20.1690:     20.8358:     -0.6668:      0.0002:    YES   
*:          28369:COC1=C2C=CC=CC2=C(CC3=C4C=CC=CC4=C(OC)C=C3)C=C1                                                                                                                                                                           :      4.5917:      7.7960:      8.9228:     -1.1268:      0.0001:    YES   
*:          28385:CN(C)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                     :      8.3053:     10.4530:     13.0283:     -2.5753:      0.0001:    YES   
*:          28405:CCOC1=C(C=CC=C1)C(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                          :      5.5699:     11.2630:     10.0042:      1.2588:      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   
*:          28427:CC(C)(O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      4.3028:      8.3570:      8.6033:     -0.2463:      0.0001:    YES   
*:          28464:CCN(CC)CCN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=C(OC)C=C2                                                                                                                                                                         :      7.1901:     11.4190:     11.7954:     -0.3764:      0.0002:    YES   
*:          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   
*:          28483:CC1=CC=C(C=C1)S(=O)(=O)O[CH](COC(=O)C2=CC=CC=C2)[CH]3O[CH]4OC(C)(C)O[CH]4[CH]3O                                                                                                                                           :     11.8530:     19.9070:     16.9503:      2.9567:      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   
*:          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   
*:          28546:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]13C                                                                                                                                                    :      7.4637:     12.6780:     12.0979:      0.5801:      0.0003:    YES   
*:          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   
*:          28574:CCC(C1=C(C=C(C=C1)N(CC)CC)[N+]([O-])=O)C2=C(C=C(C=C2)N(CC)CC)[N+]([O-])=O                                                                                                                                                 :      6.7375:     10.9870:     11.2950:     -0.3080:      0.0001:    YES   
*:          28580:CC1=CC(=C(O)C(=C1)C(C)(C)C)CC2=C(O)C(=CC(=C2)C)C(C)(C)C                                                                                                                                                                   :      5.1930:     10.3750:      9.5875:      0.7875:      0.0001:    YES   
*:          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   
*:          28620:CC(=NOCC(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                          :      6.2399:      9.7640:     10.7450:     -0.9810:      0.0002:    YES   
*:          28640:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=C1)OC(C)=O                                                                                                                                                       :      4.2087:      5.5700:      8.4994:     -2.9294:      0.0002:    YES   
*:          28648:CC(=O)O[C]1(CC[CH]2[CH]3C[CH]4O[C]45C[CH](O)CC[C]5(C)[CH]3CC[C]12C)C(C)=O                                                                                                                                                 :      4.9739:     12.6330:      9.3453:      3.2877:      0.0004:    YES   
*:          28653:CCCCCN(CCCCC)CC[CH](O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                 :      4.1898:      9.7470:      8.4784:      1.2686:      0.0000:    YES   
*:          28654:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=CC2=CC=C1OC                                                                                                                                                                                :      5.3417:     11.0990:      9.7519:      1.3471:      0.0001:    YES   
*:          28658:CCCCCCCCCCCC1=N[C](C)(COC(=O)C2=CC=CC=C2)CO1                                                                                                                                                                              :      2.1475:      6.3290:      6.2206:      0.1084:      0.0001:    YES   
*:          28681:CCCCOC1=C(C=CC=C1NC(=O)CN2CCOCC2)C(=O)OCCN(CC)CC                                                                                                                                                                          :     10.8148:     18.3640:     15.8026:      2.5614:      0.0001:    YES   
*:          28690:CCCCCCCCCCCCCCCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                      :      2.1793:      3.4960:      6.2557:     -2.7597:      0.0000:    YES   
*:          28698:CCCCCCCCCCCCCCCCNC(=O)NC1=CC=CC=C1                                                                                                                                                                                        :      4.5674:      7.5090:      8.8959:     -1.3869:      0.0000:    YES   
*:          28705:CCCCCCCCC=CCCCCCCCC(=O)OC[CH]1CCCO1                                                                                                                                                                                       :      0.4571:      4.6620:      4.3518:      0.3102:      0.0000:    YES   
*:          28714:CCCCCCCCCCCCCCCCCC1=NCCN1CC=C                                                                                                                                                                                             :      1.1319:      3.7640:      5.0979:     -1.3339:      0.0000:    YES   
*:          28716:CCCCCCCCC=CCCCCCCCC(=O)OCCCCC                                                                                                                                                                                             :     -0.1457:      1.3510:      3.6855:     -2.3345:      0.0000:    YES   
*:          28723:CCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                        :      0.8500:      3.6360:      4.7862:     -1.1502:      0.0000:    YES   
*:          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   
*:          28749:O1C(=NC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=C5C=CC=CC5=CC=N4                                                                                                                                                                    :      7.5102:     12.3900:     12.1493:      0.2407:      0.0002:    YES   
*:          28769:CN1C(=O)C=C2C3=CC=CC=C3C(=O)C4=C(NC5=C(C=C(C)C=C5)S(O)(=O)=O)C=CC1=C24                                                                                                                                                    :     14.8910:     22.0000:     20.3090:      1.6910:      0.0003:    YES   
*:          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   
*:          28856:CC1=C(C2=C[C]3(C)NC4=CC=CC=C4[CH]3C(C)(C)C2)C5=C(N1)C=CC=C5                                                                                                                                                               :      6.3415:     10.3320:     10.8572:     -0.5252:      0.0002:    YES   
*:          28890:CCOC(=O)[CH]1[CH](C2=CC=C(OC)C(=C2)OC)C3=C(C=C(OC)C(=C3)OC)C(=O)C1=CO                                                                                                                                                     :     11.0114:     17.4460:     16.0200:      1.4260:      0.0001:    YES   
*:          28893:CCCCCC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                       :      9.0183:     14.2780:     13.8166:      0.4614:      0.0001:    YES   
*:          28895:O=C(C[N+]1(CCOCC1)CCC2=CC=CC=C2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                     :      9.3833:     19.2990:     14.2201:      5.0789:      0.0001:    YES   
*:          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   
*:          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   
*:          28931:C[CH](CN1CCCCCCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                          :      4.7692:      9.3770:      9.1190:      0.2580:      0.0001:    YES   
*:          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   
*:          29019:CCN(CC)CCC[CH](C)NC1=C2C=C(OC)C=CC2=NC3=CC(=CC=C13)C                                                                                                                                                                      :      7.9702:     14.0340:     12.6578:      1.3762:      0.0001:    YES   
*:          29039:C[CH]1C[CH]2[CH](CC[C]3(C)[CH]2CC[C]3(OC(C)=O)C(C)=O)[C]4(C)CCC(=O)C=C14                                                                                                                                                  :      4.3832:      8.8390:      8.6923:      0.1467:      0.0002:    YES   
*:          29041:C(COC1CC2CC1C3CC4OC4C23)OCCOC5CC6CC5C7CC8OC8C67                                                                                                                                                                           :      5.3270:     11.9210:      9.7357:      2.1853:      2.0007:          No
*:          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   
*:          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   
*:          29052:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                            :      5.0706:      7.8100:      9.4523:     -1.6423:      0.0001:    YES   
*:          29063:CC[N+](C)(CC)CCCC(C(=O)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                     :      9.4724:     20.2860:     14.3186:      5.9674:      0.0001:    YES   
*:          29102:CCCCCCCCCCCCCCCCN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                     :      2.3027:      4.4960:      6.3922:     -1.8962:      0.0000:    YES   
*:          29114:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                       :      3.7916:      7.6840:      8.0382:     -0.3542:      0.0001:    YES   
*:          29126:CCCCCCCCCCCCCCCCOC(=N)C1=CC(=C(O)C=C1)OC                                                                                                                                                                                  :      3.9971:      9.0450:      8.2654:      0.7796:      0.0000:    YES   
*:          29136:CCCCCCCCCCCCCCCCNC(=O)NC1=C(OC)C=CC=C1                                                                                                                                                                                    :      5.9283:      8.7380:     10.4004:     -1.6624:      0.0000:    YES   
*:          29147:CC(=C)C[N+](C)(C)CCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C                                                                                                                                                                      :      6.3245:     15.4110:     10.8384:      4.5726:      0.0000:    YES   
*:          29150:CCCCCCNCC1=C(O)C(=CC(=C1)C(C)(C)C)CNCCCCCC                                                                                                                                                                                :      6.6285:     11.8150:     11.1745:      0.6405:      0.0000:    YES   
*:          29154:CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC                                                                                                                                                                                       :      1.5624:      4.6440:      5.5738:     -0.9298:      0.0000:    YES   
*:          29155:CCCCCC[CH](CC=CCCCCCCCC(=O)OC(C)(C)C)OC(C)=O                                                                                                                                                                              :      1.5943:      4.0970:      5.6090:     -1.5120:      0.0000:    YES   
*:          29170:CCCCCC[CH](CCCCCCCCCCC(=O)OCCCC)OC(C)=O                                                                                                                                                                                   :      1.2592:      4.0410:      5.2386:     -1.1976:      0.0000:    YES   
*:          29174:CCCCCCCCOC(=O)CCOCCOCCC(=O)OCCCCCCCC                                                                                                                                                                                      :      2.4638:      8.1510:      6.5703:      1.5807:      0.0000:    YES   
*:          29189:CCCCCCCCCCCCSCCCCCCCCCCCC                                                                                                                                                                                                 :     -2.3559:      0.3980:      1.2420:     -0.8440:      0.0000:    YES   
*:          29237:CC(=O)OC1=CC=C2C=CC=CC2=C1CN(C(C)=O)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                 :      9.1507:     11.9320:     13.9629:     -2.0309:      0.0001:    YES   
*:          29258:CN1CCC([CH](C1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                     :      4.1949:      8.1480:      8.4841:     -0.3361:      0.0001:    YES   
*:          29270:CC1=NC2=C(C=C(NC(=O)CCCC(=O)NC3=CC4=C(N)C=C(C)N=C4C=C3)C=C2)C(=C1)N                                                                                                                                                       :     15.7380:     26.4450:     21.2453:      5.1997:      0.0002:    YES   
*:          29287:COC1=CC=C(C=C1)N(CCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                   :      7.7083:     13.4930:     12.3683:      1.1247:      0.0001:    YES   
*:          29343:CCCCN(CCCC)CC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                           :      5.5050:     11.0040:      9.9324:      1.0716:      0.0001:    YES   
*:          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   
*:          29359:CC(=O)OC[CH](OC(C)=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                          :     10.8282:     15.2190:     15.8174:     -0.5984:      0.0002:    YES   
*:          29383:CCC(=O)O[CH]1C[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=CC1=O)OC(=O)CC                                                                                                                                                   :      6.1142:      8.1660:     10.6059:     -2.4399:      0.0002:    YES   
*:          29386:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]4(OC(C)=O)C(C)=O)[CH]3CC=C2C1                                                                                                                                                :      5.6062:      7.8930:     10.0444:     -2.1514:      0.0002:    YES   
*:          29408:CCOC(=O)C(=O)CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                 :      5.0442:     12.8510:      9.4230:      3.4280:      0.0002:    YES   
*:          29417:COC1(CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C(=O)COC(C)=O)C1)OC                                                                                                                                                 :      6.1764:      9.2560:     10.6747:     -1.4187:      0.0002:    YES   
*:          29424:COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                    :      2.3201:      6.9100:      6.4114:      0.4986:      0.0002:    YES   
*:          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   
*:          29432:CCCCN(CC)CCCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                                      :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29437:CCN(CC)CC(=O)NC1=CC(=C(C)C(=C1)NC(=O)CN(CC)CC)NC(=O)CN(CC)CC                                                                                                                                                              :     16.9608:     22.1240:     22.5972:     -0.4732:      0.0001:    YES   
*:          29493:NC1=C2C(=C(C=CC2=C(C=C1)S(O)(=O)=O)N=NC3=C4C=CC=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(O)(=O)=O)O                                                                                                                                   :     22.5334:     29.5130:     28.7579:      0.7551:      0.0003:    YES   
*:          29519:C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                    :      3.8640:      6.6860:      8.1182:     -1.4322:      0.0001:    YES   
*:          29528:CC(C)=NN=C1[CH](C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C1C=CC=C4                                                                                                                                                          :      5.8891:     11.5290:     10.3571:      1.1719:      0.0001:    YES   
*:          29535:C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                     :      4.5074:      7.4370:      8.8295:     -1.3925:      0.0001:    YES   
*:          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   
*:          29572:NC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=NCCN3)C(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                                                                    :     20.2419:     26.0900:     26.2246:     -0.1346:      0.0003:    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   
*:          29616:COC1=CC=C(CC(=O)C2=C(OC)C(=C3OC(C)(C)C=CC3=C2O)CC=C(C)C)C=C1                                                                                                                                                              :      6.4453:     10.4440:     10.9720:     -0.5280:      0.0001:    YES   
*:          29640:CC(=O)O[CH]1CC[CH]2[CH]3CCC4=C[CH](C=C[C]4(C)[CH]3CC[C]12C)C5=CC=CC=N5                                                                                                                                                    :      4.3610:      6.9790:      8.6678:     -1.6888:      0.0003:    YES   
*:          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   
*:          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   
*:          29700:CCCCCCCCCCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                          :      4.0294:      9.9240:      8.3011:      1.6229:      0.0001:    YES   
*:          29728:CC=C[C](C=CC)(C(=O)O[CH](C)CN(C)C)[C](C=CC)(C=CC)C(=O)O[CH](C)CN(C)C                                                                                                                                                      :      9.3845:     11.1200:     14.2214:     -3.1014:      0.0001:    YES   
*:          29731:S=C(SSSSC(=S)N(C1CCCCC1)C2CCCCC2)N(C3CCCCC3)C4CCCCC4                                                                                                                                                                      :      2.4019:      3.1570:      6.5019:     -3.3449:      0.0002:    YES   
*:          29737:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)C[C]4(C)[CH]3CC[C]12C                                                                                                                                                        :     -0.8185:      2.8960:      2.9417:     -0.0457:      0.0002:    YES   
*:          29743:C[CH](CCC(=O)NCCS(O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                             :     14.7207:     20.2800:     20.1207:      0.1593:      0.0002:    YES   
*:          29751:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                              :      4.6341:      7.0790:      8.9697:     -1.8907:      0.0001:    YES   
*:          29755:CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                               :      5.5626:     14.8180:      9.9962:      4.8218:      0.0000:    YES   
*:          29774:OC(=O)C1=C(O)C=CC(=C1O)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C(O)C5=C(C=C4)C(=CC=C5)S(O)(=O)=O                                                                                                                                    :     21.5300:     26.1920:     27.6487:     -1.4567:      0.0003:    YES   
*:          29782:C1=CC=C(C=C1)C(=C=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                   :      3.2689:      6.6060:      7.4604:     -0.8544:      0.0001:    YES   
*:          29787:O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)C3=CC(=CC=C3)C4=CC=CC=C4                                                                                                                                                                  :      3.4225:      8.8630:      7.6301:      1.2329:      0.0001:    YES   
*:          29792:O=C(OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                             :      7.4505:      8.9960:     12.0833:     -3.0873:      0.0001:    YES   
*:          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   
*:          29796:CN(C)C1=CC=C(C=C1)C(C2=C(O)C3=C(OC2=O)C=C(O)C=C3)C4=C(O)C5=C(OC4=O)C=C(O)C=C5                                                                                                                                             :     20.9031:     23.7260:     26.9556:     -3.2296:      0.0002:    YES   
*:          29819:C1O[CH](O[CH]1[CH]2O[CH](O[CH]3CO[CH](O[CH]23)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                         :     12.8930:     16.1220:     18.1002:     -1.9782:      0.0004:    YES   
*:          29828:O=C(C[CH](N1CCN(CC1)CC2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                             :      7.2422:     15.3960:     11.8530:      3.5430:      0.0001:    YES   
*:          29840:O=S(=O)(CC1=CC=CC=C1)C(CCCC2=CC=CC=C2)(CCC#N)S(=O)(=O)CC3=CC=CC=C3                                                                                                                                                        :      6.7638:     15.3220:     11.3242:      3.9978:      0.0002:    YES   
*:          29860:COC1=CC=C(CN2CCN(CC3=CC=C(OC)C=C3)C2C4=CC=C(OC)C(=C4)OC)C=C1                                                                                                                                                              :     11.6190:     13.7880:     16.6917:     -2.9037:      0.0001:    YES   
*:          29875:CN(C(CCCOC1=CC=CC=C1)CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C)C=C3                                                                                                                                                              :      7.3244:      9.6380:     11.9439:     -2.3059:      0.0001:    YES   
*:          29878:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)C5=C(O)C=CC=C5[C]3(C)O                                                                                                                                 :     22.7948:     23.9030:     29.0469:     -5.1439:      0.0003:    YES   
*:          29898:CCCCN(CCCC)CCCC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                         :      5.2129:     10.7570:      9.6095:      1.1475:      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   
*:          29919:COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)C3=CC(=O)[C]12C)OC(C)=O                                                                                                                                            :      3.0234:      8.7700:      7.1890:      1.5810:      0.0002:    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   
*:          29952:CCCCCCCCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                  :      5.2923:      8.7420:      9.6973:     -0.9553:      0.0000:    YES   
*:          29959:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                       :      0.5329:      3.7770:      4.4356:     -0.6586:      0.0002:    YES   
*:          29998:O=C1C2=CC=CC=C2C3=NC4=CC=C5C(=O)C6=C(C=CC=C6)C7=C5C4=C8C(=N7)C=CC1=C38                                                                                                                                                    :     10.4883:     18.6480:     15.4417:      3.2063:      2.0007:          No
*:          30020:O1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                               :      4.2855:      6.8420:      8.5842:     -1.7422:      0.0002:    YES   
*:          30060:S=C(NCN(C1=CC=CC=C1)C2=CC=CC=C2)C(=S)NCN(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                          :     10.5183:     10.7570:     15.4748:     -4.7178:      0.0002:    YES   
*:          30068:COC1=CC=C(C=C1)C(O)(C2=CC=C(OC)C=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                          :      9.8836:     13.7120:     14.7732:     -1.0612:      0.0001:    YES   
*:          30086:CC(C)C1=CC(=C(C)C=C1O)C2(OC(=O)C3=C2C=CC=C3)C4=C(C)C=C(O)C(=C4)C(C)C                                                                                                                                                      :      8.9179:     14.3830:     13.7056:      0.6774:      0.0001:    YES   
*:          30115:C[C]1(O)CC[CH]2[CH]3CC[CH]4CC5=NC(=NC=C5C[C]4(C)[CH]3CC[C]12C)C6=CC=CC=C6                                                                                                                                                 :      6.3440:     10.4550:     10.8600:     -0.4050:      0.0003:    YES   
*:          30124:CC[CH]1CN2CCC3=C(C=C(OC)C(=C3)OC)[CH]2C[CH]1C[CH]4NCCC5=C4C=C(OC)C(=C5)O                                                                                                                                                  :     12.1837:     18.0570:     17.3160:      0.7410:      0.0003:    YES   
*:          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   
*:          30162:CC[CH](C(C)C)C(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                       :      8.4870:     10.5900:     13.2292:     -2.6392:      0.0002:    YES   
*:          30233:NC1=C(C=CC2=C1C(=O)C3=C(C=CC=C3)C2=O)C(=O)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O                                                                                                                                             :     15.5052:     24.8240:     20.9880:      3.8360:      0.0003:    YES   
*:          30248:COC1=CC=C(C=C1)[C]23C4=CC=CC=C4[C]2(C5=CC=C(OC)C=C5)C6=C3C=CC(=C6)OC                                                                                                                                                      :      6.9435:      9.9390:     11.5228:     -1.5838:      0.0003:    YES   
*:          30265:NC1=C2N=CN([CH]3O[CH](COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)[CH](O)[CH]3O)C2=NC=N1                                                                                                                                     :     16.8982:     25.7280:     22.5281:      3.1999:      0.0004:    YES   
*:          30272:CN(C)C1=CC(=C(C=C1)C(C2=C(C)C=C(C=C2)N(C)C)C3=C4C=CC=CC4=CC=C3)C                                                                                                                                                          :      6.7298:      8.9360:     11.2865:     -2.3505:      0.0001:    YES   
*:          30277:CCNC1=C2C=CC=CC2=C(C=C1)C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C                                                                                                                                                       :     14.2572:     18.9140:     19.6083:     -0.6943:      0.0002:    YES   
*:          30285:COC1=CC=C(C[CH](NC(=O)NSC2=CC=CC=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                                                                         :     23.5381:     34.3650:     29.8687:      4.4963:      0.0004:    YES   
*:          30286:CC(=O)OCC(=O)[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                                                                                                                             :     10.3697:     11.8510:     15.3106:     -3.4596:      1.0004:          No
*:          30292:CCCCCCN(CCCCCC)C[CH](O)C1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                   :      6.6813:     13.6220:     11.2329:      2.3891:      0.0001:    YES   
*:          30343:CCCCCCCCCCCCC1=CC(=C(O)C(=C1)CN(C)C)C(C)(C)CC(C)(C)C                                                                                                                                                                      :      2.6172:      7.2130:      6.7399:      0.4731:      0.0000:    YES   
*:          30345:CCCCCCCCCCC(=O)N([CH]1C[CH](C)CC(C)(C)C1)[CH]2C[CH](C)CC(C)(C)C2                                                                                                                                                          :     -0.3430:      4.9030:      3.4673:      1.4357:      0.0001:    YES   
*:          30350:CC1=C2C3=C4C(=CC=C3C)C(=O)C5=C(C=CC=C5)C4=C6C7=C(C=CC=C7)C(=O)C(=C26)C=C1                                                                                                                                                 :      7.5360:     11.9140:     12.1778:     -0.2638:      1.0003:          No
*:          30351:CC1=C(C2=C3C(=O)C4=CC=CC=C4C(=O)C3=CC=C2C)C5=C(C=C1)C(=O)C6=CC=CC=C6C5=O                                                                                                                                                  :      9.6791:     15.7570:     14.5470:      1.2100:      0.0003:    YES   
*:          30373:O=C(NC1=CC=C(C=C1)N=NC2=CC=CC=C2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)N=NC5=CC=CC=C5                                                                                                                                              :     18.4976:     25.4530:     24.2962:      1.1568:      0.0003:    YES   
*:          30405:COC(=O)C[CH]1[C]2(C)[CH](O[CH]3C[CH](C(=C23)C)C4=COC=C4)[CH](OC(C)=O)[CH]5[C](C)(C=CC(=O)[C]15C)C(=O)OC                                                                                                                   :      9.6514:     14.8960:     14.5164:      0.3796:      0.0005:    YES   
*:          30419:COC1=CC2=C(NCCCCCCNC3=CC(=[N+](C)C4=CC=C(OC)C=C34)C)C=C(C)[N+](=C2C=C1)C                                                                                                                                                  :     23.0134:     22.5090:     29.2886:     -6.7796:      0.0002:    YES   
*:          30445:CCCCCCCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                              :      7.7523:     17.8630:     12.4169:      5.4461:      0.0001:    YES   
*:          30465:CCCC[CH](CC)COC(=O)CC(=CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                           :      2.9539:      6.7030:      7.1122:     -0.4092:      0.0000:    YES   
*:          30468:CCCC[CH](CC)COC(=O)C[C](O)(CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                       :      4.9834:      6.9790:      9.3558:     -2.3768:      0.0001:    YES   
*:          30490:CN1C(=O)N(C)C2=C(N(C[CH](COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC(C)=O)C=N2)C1=O                                                                                                                                       :     14.1712:     18.0340:     19.5132:     -1.4792:      0.0003:    YES   
*:          30513:CCCCCN(CCCCC)[CH](C)[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                        :      5.2601:     10.4260:      9.6618:      0.7642:      0.0001:    YES   
*:          30516:CCCCCCCCCC1CCN(CC1)C(C2=CC=C(NC(C)=O)C=C2)C3=CC=C(NC(C)=O)C=C3                                                                                                                                                            :      9.3152:     14.1840:     14.1448:      0.0392:      0.0001:    YES   
*:          30552:O=C([CH]1[CH](C=C[CH]([CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                           :      3.7879:     10.8660:      8.0341:      2.8319:      0.0002:    YES   
*:          30567:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=C(OC4=CC=C(C=C4)S(=O)(=O)N(C)C5=CC=C(C=C5)C6=NCCN6)C=C3                                                                                                                           :     22.6966:     20.3140:     28.9383:     -8.6243:      0.0004:    YES   
*:          30568:CO[CH]1[CH](O)[CH](C)O[CH](O[CH]2[CH](O)[CH](O)[CH](C)O[CH]2OC3=CC=CC4=C(O)C5=C6C(=C34)OC(=O)C7=C6C(=CC=C7C)OC5=O)[CH]1O                                                                                                  :     28.3867:     26.7960:     35.2289:     -8.4329:      0.0004:    YES   
*:          30590:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCOCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                               :     18.0908:     22.9280:     23.8465:     -0.9185:      0.0001:    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   
*:          30612:CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C2=NC=CC=N2                                                                                                                                                                :     10.2916:     15.5820:     15.2242:      0.3578:      0.0001:    YES   
*:          30618:CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC                                                                                                                                                                                        :     -3.3823:     -0.7750:      0.1073:     -0.8823:      0.0000:    YES   
*:          30638:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC=C(CC4=CC=C(C=C4)S(=O)(=O)N(C)C5=CC=C(C=C5)C6=NCCN6)C=C3                                                                                                                           :     20.9852:     19.7060:     27.0463:     -7.3403:      0.0004:    YES   
*:          30642:O=C(CCCCCCCC(=O)NC1=CC(=CC(=C1)C2=NCCN2)C3=NCCN3)NC4=CC(=CC(=C4)C5=NCCN5)C6=NCCN6                                                                                                                                         :     24.7211:     31.9100:     31.1765:      0.7335:      0.0005:    YES   
*:          30646:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCCCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                               :     17.3545:     20.7500:     23.0324:     -2.2824:      0.0001:    YES   
*:          30659:O=C(N=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC(=C3)C(=O)N=C(C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                             :      6.8800:     10.6000:     11.4525:     -0.8525:      0.0002:    YES   
*:          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   
*:          30677:CC1=C(C=CC(=C1)NC(=O)C2=CC=C(N)C=C2)N=NC3=CC4=CC(=C(N=NC5=CC6=C(C=C5)C=C(C=C6)S(O)(=O)=O)C(=C4C=C3)O)S(O)(=O)=O                                                                                                           :     27.7172:     36.1150:     34.4888:      1.6262:      0.0004:    YES   
*:          30710:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=O)C)C(=C3C=O)C                                                                                                                                   :     16.2538:     21.7640:     21.8156:     -0.0516:      0.0003:    YES   
*:          30718:C(CN(CCC1=CC=CC=C1)CCC2=CC=CC=C2)N(CCC3=CC=CC=C3)CCC4=CC=CC=C4                                                                                                                                                            :      6.3303:     11.4990:     10.8449:      0.6541:      0.0001:    YES   
*:          30768:COC1=CC=C(C=C1)[CH]2OC[CH]3O[CH](O[CH]4[CH]5COC(=O)[CH]5[CH](C6=CC(=C(O)C(=C6)OC)OC)C7=C4C=C8OCOC8=C7)[CH](O)[CH](O)[CH]3O2                                                                                               :     20.3239:     32.2010:     26.3153:      5.8857:      1.0009:          No
*:          30769:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)C=C)C(=C3C)C=NO                                                                                                                                  :     15.9594:     19.2150:     21.4902:     -2.2752:      0.0003:    YES   
*:          30800:C1CCC2=C(C1)C=CC(=C2)[CH](C3=CC=CC=C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                              :      4.3777:      6.4990:      8.6862:     -2.1872:      0.0003:    YES   
*:          30835:OC(C1=CC=C(C=C1)C2=CC=CC=C2)(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6                                                                                                                                            :      5.9763:     12.1930:     10.4535:      1.7395:      0.0003:    YES   
*:          30863:C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)C4=CC=CC=C4)=C(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                           :      5.2609:      8.8360:      9.6626:     -0.8266:      0.0003:    YES   
*:          30881:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4CC)C)C(=C3CC)C                                                                                                                                   :     13.1995:     14.4080:     18.4390:     -4.0310:      0.0003:    YES   
*:          30887:CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC                                                                                                                                                                          :     -0.7614:      2.3190:      3.0047:     -0.6857:      0.0000:    YES   
*:          30909:COC1=C(C=CC(=C1)C2=CC=C(C(=C2)OC)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+]([O-])=O)C5=CC=CC=C5)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+]([O-])=O)C8=CC=CC=C8                                                                                    :     31.3436:     36.5240:     38.4979:     -1.9739:      0.0010:    YES   
*:          30916:CCSC(SCC)[CH](SCC)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4                                                                                                                 :     13.1805:     19.3710:     18.4180:      0.9530:      0.0002:    YES   
*:          30920:CCC(=O)OC[CH]1O[CH](O[CH]2[CH]3COC(=O)[CH]3[CH](C4=CC(=C(OC)C(=C4)OC)OC)C5=C2C=C6OCOC6=C5)[CH](OC(=O)CC)[CH](OC(=O)CC)[CH]1OC(=O)CC                                                                                       :     22.1102:     26.9100:     28.2900:     -1.3800:      0.0005:    YES   
*:          30943:COC1=CC=C(CC2=C3C=C(OC)C(=C(CC4=C(OC)C(=CC5=C(CC6=CC=C(OC)C(=C6)OC)N=CC=C45)OC)C3=CC=N2)OC)C=C1OC                                                                                                                         :     15.8309:     23.0300:     21.3480:      1.6820:      0.0004:    YES   
*:          31007:OCCNC(=NC1=CC=C(CC2=CC=C(C=C2)N=C(NCCO)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                           :     14.2445:     21.6560:     19.5943:      2.0617:      0.0003:    YES   
*:          31031:C[CH]1O[CH](C[CH](O)[CH]1O[CH]2C[CH](O)[CH](O[CH]3C[CH](OC(C)=O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](C)O3)[CH](C)O2)O[CH]5CC[C]6(C)[CH](CC[CH]7[CH]6CC[C]8(C)[CH]([CH](O)C[C]78O)C9=CC(=O)OC9)C5                 :     30.8284:     35.5560:     37.9283:     -2.3723:      3.0023:          No

The number of outliers is 7
