This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.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           =    7431
r2          =    0.8046
r02         =    0.7670
rr02        =    0.8046
(r2-r02)/r2 =    0.0468 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9682 should be 0.85 <  k < 1.15
kk          =    0.9947 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6485 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    7431
r2          =    0.8046
r02         =    0.8046
rr02        =    0.7670
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0468 should be < 0.1
k           =    0.9947 should be 0.85 <  k < 1.15
kk          =    0.9682 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8032 should be > 0.5

Average Rm2 = 0.7259 should be larger 0.5
Delta Rm2 = 0.1547 should be lower 0.2

IIC(validation)             =   0.8671
CII(validation)             =   0.8822
RMSE(validation)            =   2.2049
MAE(validation)             =   1.6689
CCC(validation)             =   0.8923
Y-randomization(validation) =   0.0001

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


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                                               :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              6:N1C=NN=N1                                                                                                                                                                                                                            :      2.8990:      6.2140:      7.0514:     -0.8374:      0.0000:    YES   
*:             15:ONC=N                                                                                                                                                                                                                                :      3.8820:      9.3420:      8.1382:      1.2038:      0.0001:    YES   
*:             17:NC(=O)NO                                                                                                                                                                                                                             :      6.2330:     10.2660:     10.7373:     -0.4713:      0.0001:    YES   
*:             20:NC(=N)NN=O                                                                                                                                                                                                                           :      5.9501:     11.5390:     10.4246:      1.1144:      0.0000:    YES   
*:             24:COS(O)(=O)=O                                                                                                                                                                                                                         :      5.0775:      8.0900:      9.4598:     -1.3698:      0.0000:    YES   
*:             30:NC(S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                                             :     11.4695:     15.9830:     16.5264:     -0.5434:      0.0001:    YES   
*:             34:NNC(N)=S                                                                                                                                                                                                                             :      4.7337:      9.1800:      9.0798:      0.1002:      0.0000:    YES   
*:             40:NNC(NN)=NN                                                                                                                                                                                                                           :      9.6954:     17.7700:     14.5651:      3.2049:      0.0000:    YES   
*:             51:N=C1NN=CO1                                                                                                                                                                                                                           :      3.2499:      8.6270:      7.4394:      1.1876:      0.0000:    YES   
*:             56:N=C1NNC(=S)S1                                                                                                                                                                                                                        :      3.2092:      8.6560:      7.3944:      1.2616:      0.0001:    YES   
*:             57:C=NN=C                                                                                                                                                                                                                               :      1.5594:      2.2280:      5.5704:     -3.3424:      0.0000:    YES   
*:             61:CC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                         :      2.5343:      7.4950:      6.6482:      0.8468:      0.0001:    YES   
*:             62:NC(=S)C(N)=S                                                                                                                                                                                                                         :      1.7554:      9.3720:      5.7871:      3.5849:      0.0000:    YES   
*:             70:NC(=O)N=NC(N)=O                                                                                                                                                                                                                      :      7.8761:     15.4670:     12.5538:      2.9132:      0.0000:    YES   
*:             71:NN1C(=O)NNC1=O                                                                                                                                                                                                                       :      9.1492:     13.6000:     13.9613:     -0.3613:      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   
*:             85:OC(=O)CS(O)(=O)=O                                                                                                                                                                                                                    :      6.8023:     13.0290:     11.3667:      1.6623:      0.0000:    YES   
*:             87:CC=NO                                                                                                                                                                                                                                :      1.8553:      5.2310:      5.8976:     -0.6666:      0.0001:    YES   
*:             91:CC(=O)NO                                                                                                                                                                                                                             :      4.2063:     10.6500:      8.4967:      2.1533:      0.0001:    YES   
*:             99:NOCC(O)=O                                                                                                                                                                                                                            :      5.1049:      9.9320:      9.4901:      0.4419:      0.0001:    YES   
*:            106:N=C1NNC(=N)N1                                                                                                                                                                                                                        :      6.6955:     14.3290:     11.2486:      3.0804:      0.0000:    YES   
*:            115:NC(=N)CO                                                                                                                                                                                                                             :      3.5798:     10.9590:      7.8041:      3.1549:      0.0000:    YES   
*:            116:NCC(=O)NO                                                                                                                                                                                                                            :      6.0870:     13.3370:     10.5758:      2.7612:      0.0001:    YES   
*:            120:CNC(N)=S                                                                                                                                                                                                                             :      3.8808:      6.4600:      8.1369:     -1.6769:      0.0000:    YES   
*:            124:NC(=O)NNC(N)=O                                                                                                                                                                                                                       :      9.8871:     18.9910:     14.7770:      4.2140:      0.0000:    YES   
*:            128:NNC(=S)SSC(=S)NN                                                                                                                                                                                                                     :      5.1670:     10.6970:      9.5588:      1.1382:      0.0001:    YES   
*:            145:CCS(O)(=O)=O                                                                                                                                                                                                                         :      4.7755:      7.7770:      9.1260:     -1.3490:      0.0000:    YES   
*:            149:OS(=O)(=O)CCS(O)(=O)=O                                                                                                                                                                                                               :      8.3289:     14.5440:     13.0544:      1.4896:      0.0001:    YES   
*:            154:CCN                                                                                                                                                                                                                                  :      1.6934:      4.9960:      5.7186:     -0.7226:      0.0000:    YES   
*:            160:CNOC                                                                                                                                                                                                                                 :      3.1354:      5.3130:      7.3128:     -1.9998:      0.0001:    YES   
*:            162:NCCOS(O)(=O)=O                                                                                                                                                                                                                       :      6.8121:     11.9550:     11.3775:      0.5775:      0.0000:    YES   
*:            164:NCCS                                                                                                                                                                                                                                 :      2.2843:      6.4470:      6.3719:      0.0751:      0.0000:    YES   
*:            170:CNC(=N)NN(O)O                                                                                                                                                                                                                        :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            172:CN(N)C(=N)NN(O)O                                                                                                                                                                                                                     :     13.7479:     20.4440:     19.0453:      1.3987:      0.0000:    YES   
*:            179:ON(O)NC(=N)NCCS                                                                                                                                                                                                                      :     12.0874:     19.3930:     17.2095:      2.1835:      0.0001:    YES   
*:            189:O=C1OC=CO1                                                                                                                                                                                                                           :      1.8666:      1.9630:      5.9101:     -3.9471:      0.0000:    YES   
*:            195:O=C1CSC(=O)N1                                                                                                                                                                                                                        :      4.0179:      5.8790:      8.2884:     -2.4094:      0.0000:    YES   
*:            221:OS(=O)(=O)NC1=NC=CS1                                                                                                                                                                                                                 :      8.6327:     11.7770:     13.3902:     -1.6132:      0.0001:    YES   
*:            222:N=C1NC=CS1                                                                                                                                                                                                                           :      3.2161:      7.9830:      7.4020:      0.5810:      0.0000:    YES   
*:            224:NC1=CNC(=S)S1                                                                                                                                                                                                                        :      4.2525:      4.9830:      8.5478:     -3.5648:      0.0001:    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   
*:            234:O=C1OCCS1                                                                                                                                                                                                                            :      1.7067:      4.0120:      5.7333:     -1.7213:      0.0000:    YES   
*:            238:OC(=O)CC(O)=O                                                                                                                                                                                                                        :      4.6953:     11.3900:      9.0373:      2.3527:      0.0000:    YES   
*:            239:OC(C(O)=O)C(O)=O                                                                                                                                                                                                                     :      7.1772:     12.1970:     11.7811:      0.4159:      0.0000:    YES   
*:            242:OCCC#N                                                                                                                                                                                                                               :      2.2896:      8.8300:      6.3777:      2.4523:      0.0000:    YES   
*:            244:NC(=O)C=C                                                                                                                                                                                                                            :      3.0904:      8.2290:      7.2630:      0.9660:      0.0000:    YES   
*:            246:S=C1NCCO1                                                                                                                                                                                                                            :      1.3341:      5.9590:      5.3214:      0.6376:      0.0000:    YES   
*:            250:OC(=O)CNC(S)=S                                                                                                                                                                                                                       :      3.5845:      7.5820:      7.8093:     -0.2273:      0.0000:    YES   
*:            256:S=C1NCCS1                                                                                                                                                                                                                            :      1.4535:      4.6310:      5.4533:     -0.8223:      0.0001:    YES   
*:            261:NN1CC(=O)NC1=O                                                                                                                                                                                                                       :      7.2640:     11.1830:     11.8771:     -0.6941:      0.0000:    YES   
*:            262:NC(=O)NN=CC(O)=O                                                                                                                                                                                                                     :      8.6468:     12.8390:     13.4058:     -0.5668:      0.0000:    YES   
*:            267:NC1=NC(=NC(=N1)O)N                                                                                                                                                                                                                   :      9.8796:     13.2540:     14.7687:     -1.5147:      0.0000:    YES   
*:            268:NC(=O)C1=C(N)NN=N1                                                                                                                                                                                                                   :      8.5570:     15.6620:     13.3066:      2.3554:      0.0000:    YES   
*:            270:CN(C)C#N                                                                                                                                                                                                                             :      4.0155:      3.7960:      8.2858:     -4.4898:      0.0001:    YES   
*:            272:NCCC#N                                                                                                                                                                                                                               :      3.4072:      8.3800:      7.6133:      0.7667:      0.0001:    YES   
*:            275:N=C1NCCO1                                                                                                                                                                                                                            :      2.8175:      8.5880:      6.9613:      1.6267:      0.0000:    YES   
*:            283:NC(=N)SCC(O)=O                                                                                                                                                                                                                       :      6.1970:     13.7450:     10.6975:      3.0475:      0.0000:    YES   
*:            284:NC(=O)NCOC(S)=S                                                                                                                                                                                                                      :      4.9269:     11.3720:      9.2934:      2.0786:      0.0000:    YES   
*:            289:CCC([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                        :      2.3882:      7.3730:      6.4868:      0.8862:      0.0001:    YES   
*:            291:CC(CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                     :      4.0678:     11.8100:      8.3436:      3.4664:      0.0001:    YES   
*:            295:CC=NC(N)=S                                                                                                                                                                                                                           :      2.2820:      3.8730:      6.3693:     -2.4963:      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   
*:            302:NC(=N)N(CS(O)(=O)=O)C#N                                                                                                                                                                                                              :     12.4190:     13.4030:     17.5761:     -4.1731:      0.0001:    YES   
*:            306:CCC=O                                                                                                                                                                                                                                :      0.0995:      4.0450:      3.9565:      0.0885:      0.0000:    YES   
*:            312:CCOC(S)=S                                                                                                                                                                                                                            :     -0.7649:      4.5850:      3.0009:      1.5841:      0.0000:    YES   
*:            314:CCOC=O                                                                                                                                                                                                                               :      0.6899:      3.4960:      4.6092:     -1.1132:      0.0000:    YES   
*:            323:C1OCOCO1                                                                                                                                                                                                                             :      1.7448:      6.7060:      5.7755:      0.9305:      0.0000:    YES   
*:            325:C[CH](O)C(O)=O                                                                                                                                                                                                                       :      5.0122:      6.9470:      9.3877:     -2.4407:      0.0000:    YES   
*:            328:OC[CH](O)C(O)=O                                                                                                                                                                                                                      :      5.7753:      8.3820:     10.2313:     -1.8493:      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   
*:            337:C1SCSCS1                                                                                                                                                                                                                             :      2.4374:      7.5270:      6.5411:      0.9859:      0.0001:    YES   
*:            338:NCC=C                                                                                                                                                                                                                                :      1.8267:      5.0020:      5.8659:     -0.8639:      0.0000:    YES   
*:            343:CCC(N)=O                                                                                                                                                                                                                             :      2.3101:      7.8300:      6.4004:      1.4296:      0.0000:    YES   
*:            355:N[CH](CS)C(O)=O                                                                                                                                                                                                                      :      4.5115:     10.2760:      8.8341:      1.4419:      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   
*:            379:ON(O)NC1=NCCN1N=O                                                                                                                                                                                                                    :     12.6152:     18.9870:     17.7930:      1.1940:      0.0001:    YES   
*:            383:CCC(=O)NN                                                                                                                                                                                                                            :      4.1848:     10.2080:      8.4729:      1.7351:      0.0000:    YES   
*:            385:NC(=O)NCCS                                                                                                                                                                                                                           :      5.9494:     10.4240:     10.4238:      0.0002:      0.0000:    YES   
*:            386:NC(=O)NCCO                                                                                                                                                                                                                           :      6.1216:     13.4100:     10.6141:      2.7959:      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   
*:            396:ON(O)NC1=NCCN1                                                                                                                                                                                                                       :     11.5274:     18.0790:     16.5904:      1.4886:      0.0001:    YES   
*:            413:COCCO                                                                                                                                                                                                                                :      1.0201:      7.3780:      4.9743:      2.4037:      0.0000:    YES   
*:            421:C[CH](CO)S(O)(=O)=O                                                                                                                                                                                                                  :      5.4785:     12.0910:      9.9032:      2.1878:      0.0000:    YES   
*:            422:CS(=O)(=O)CS(C)(=O)=O                                                                                                                                                                                                                :      5.3139:      9.2770:      9.7212:     -0.4442:      0.0000:    YES   
*:            425:CCNC                                                                                                                                                                                                                                 :      2.5797:      4.6560:      6.6984:     -2.0424:      0.0000:    YES   
*:            428:C[CH](O)CN                                                                                                                                                                                                                           :      3.8911:      9.3120:      8.1482:      1.1638:      0.0000:    YES   
*:            435:NCCSC(N)=N                                                                                                                                                                                                                           :      5.2300:     12.4800:      9.6284:      2.8516:      0.0000:    YES   
*:            438:ON(O)NC(=N)NCCO[N+]([O-])=O                                                                                                                                                                                                          :     13.8780:     20.5110:     19.1891:      1.3219:      0.0001:    YES   
*:            439:C1CNCCN1                                                                                                                                                                                                                             :      4.4096:      8.6580:      8.7215:     -0.0635:      0.0000:    YES   
*:            440:CCC1(C)NN1                                                                                                                                                                                                                           :      2.9171:      4.7670:      7.0715:     -2.3045:      0.0000:    YES   
*:            441:CCN(CC)N=O                                                                                                                                                                                                                           :      3.2579:      5.4400:      7.4482:     -2.0082:      0.0000:    YES   
*:            450:NNC(=O)CCCO                                                                                                                                                                                                                          :      5.1673:     14.5210:      9.5591:      4.9619:      0.0000:    YES   
*:            453:CCN(CC)[N+]([O-])=O                                                                                                                                                                                                                  :      2.9985:      5.2490:      7.1614:     -1.9124:      0.0000:    YES   
*:            455:NCC[CH](N)C(O)=O                                                                                                                                                                                                                     :      6.3884:     12.6900:     10.9091:      1.7809:      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   
*:            476:CSCCCO                                                                                                                                                                                                                               :      1.3279:      7.2960:      5.3145:      1.9815:      0.0000:    YES   
*:            481:C[CH](O)CCO                                                                                                                                                                                                                          :      2.6274:      6.6380:      6.7512:     -0.1132:      0.0000:    YES   
*:            482:CCOCCO                                                                                                                                                                                                                               :      0.8741:      7.2550:      4.8128:      2.4422:      0.0000:    YES   
*:            485:OCCSCCO                                                                                                                                                                                                                              :      2.0910:      8.7330:      6.1581:      2.5749:      0.0000:    YES   
*:            491:CCCCS(O)(=O)=O                                                                                                                                                                                                                       :      4.4835:      7.5300:      8.8031:     -1.2731:      0.0000:    YES   
*:            495:CCCOS(C)(=O)=O                                                                                                                                                                                                                       :      2.0990:      5.1490:      6.1671:     -1.0181:      0.0000:    YES   
*:            508:CC(CS)CS                                                                                                                                                                                                                             :      0.5776:      3.6640:      4.4851:     -0.8211:      0.0000:    YES   
*:            510:SCCSCCS                                                                                                                                                                                                                              :      1.7466:      5.7590:      5.7774:     -0.0184:      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   
*:            526:C[CH](N)[CH](C)O                                                                                                                                                                                                                     :      3.2201:      9.1880:      7.4064:      1.7816:      0.0000:    YES   
*:            529:CC(N)(CO)CO                                                                                                                                                                                                                          :      4.0868:     10.6250:      8.3646:      2.2604:      0.0000:    YES   
*:            535:CN(C)CCS(O)(=O)=O                                                                                                                                                                                                                    :      6.9724:     11.0810:     11.5547:     -0.4737:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                                               :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            553:CN(C)N=NN(C)C                                                                                                                                                                                                                        :      5.6004:      7.7080:     10.0379:     -2.3299:      0.0000:    YES   
*:            554:NN1CCN(N)CC1                                                                                                                                                                                                                         :      6.8744:     13.4160:     11.4464:      1.9696:      0.0000:    YES   
*:            563:N#CC=CC#N                                                                                                                                                                                                                            :      3.5196:      6.5130:      7.7375:     -1.2245:      0.0001:    YES   
*:            570:OC1=NC(=C2N=NOC2=N1)O                                                                                                                                                                                                                :      8.1677:     16.8790:     12.8761:      4.0029:      0.0001:    YES   
*:            579:OC(=O)C1=NC(=NC(=N1)O)O                                                                                                                                                                                                              :     10.1026:     18.5800:     15.0152:      3.5648:      0.0000:    YES   
*:            581:O=NC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                                :      9.8542:     14.1510:     14.7406:     -0.5896:      0.0000:    YES   
*:            584:OC1=C2N=NNC2=NC=N1                                                                                                                                                                                                                   :      7.2202:     14.0820:     11.8286:      2.2534:      0.0001:    YES   
*:            587:N=C1N=CN=C2NSN=C12                                                                                                                                                                                                                   :      1.5333:      8.1940:      5.5416:      2.6524:      0.0001:    YES   
*:            594:O=C1CC=NC(=S)N1                                                                                                                                                                                                                      :      1.9310:      6.8420:      5.9813:      0.8607:      0.0000:    YES   
*:            596:OC1=CC(=NC=N1)S                                                                                                                                                                                                                      :      3.4221:      8.9390:      7.6297:      1.3093:      0.0000:    YES   
*:            603:OC1=CC(=NC=N1)O                                                                                                                                                                                                                      :      5.0889:     13.5000:      9.4724:      4.0276:      0.0000:    YES   
*:            612:O=C1CC(=O)NC(=O)N1                                                                                                                                                                                                                   :      6.6389:     12.9360:     11.1860:      1.7500:      0.0000:    YES   
*:            613:OS(=O)(=O)C1=CN=CC=N1                                                                                                                                                                                                                :      5.6022:     10.2760:     10.0399:      0.2361:      0.0000:    YES   
*:            617:SC1=CC=NC=N1                                                                                                                                                                                                                         :      2.6397:      4.9590:      6.7647:     -1.8057:      0.0000:    YES   
*:            620:SC1=CC(=NC=N1)S                                                                                                                                                                                                                      :      3.2499:      4.3820:      7.4393:     -3.0573:      0.0000:    YES   
*:            649:N#CC[CH]1CO1                                                                                                                                                                                                                         :      1.9832:      7.1790:      6.0390:      1.1400:      0.0001:    YES   
*:            652:CN1C(=O)CSC1=S                                                                                                                                                                                                                       :      3.4196:      7.2420:      7.6270:     -0.3850:      0.0000:    YES   
*:            653:COC(=O)CC#N                                                                                                                                                                                                                          :      3.2346:      7.1380:      7.4225:     -0.2845:      0.0001:    YES   
*:            659:O=C1CCC(=O)N1                                                                                                                                                                                                                        :      2.8277:      7.5970:      6.9726:      0.6244:      0.0000:    YES   
*:            661:O=C1CSCC(=O)N1                                                                                                                                                                                                                       :      3.8718:      9.6900:      8.1270:      1.5630:      0.0000:    YES   
*:            662:NS(=O)(=O)C1=CC=CS1                                                                                                                                                                                                                  :      3.4332:      6.6400:      7.6420:     -1.0020:      0.0001:    YES   
*:            664:NC(=O)C=CC(O)=O                                                                                                                                                                                                                      :      5.9462:     13.5590:     10.4202:      3.1388:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                                                                         :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            669:CC1=CSC(=S)N1                                                                                                                                                                                                                        :      1.6268:      3.7900:      5.6450:     -1.8550:      0.0000:    YES   
*:            670:NC1=NC=CC=N1                                                                                                                                                                                                                         :      3.9295:      5.4370:      8.1907:     -2.7537:      0.0000:    YES   
*:            676:NC(=O)N1C=CC=N1                                                                                                                                                                                                                      :      5.0839:      9.4260:      9.4670:     -0.0410:      0.0000:    YES   
*:            681:CC1=C(O)N=C(S)N=N1                                                                                                                                                                                                                   :      4.9269:      9.2890:      9.2934:     -0.0044:      0.0000:    YES   
*:            687:NC(=O)NC(=O)CC#N                                                                                                                                                                                                                     :      8.3361:     13.3490:     13.0623:      0.2867:      0.0001:    YES   
*:            697:NS(=O)(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                          :      9.1231:     16.0160:     13.9324:      2.0836:      0.0001:    YES   
*:            701:NC1=CC(=NC=N1)S                                                                                                                                                                                                                      :      4.5397:      8.4100:      8.8653:     -0.4553:      0.0000:    YES   
*:            704:NC1=NC(=NC=C1)S                                                                                                                                                                                                                      :      5.4707:      8.4100:      9.8946:     -1.4846:      0.0000:    YES   
*:            708:NC1=NC(=NC(=C1N=O)N)S                                                                                                                                                                                                                :      9.0610:     13.8420:     13.8637:     -0.0217:      0.0001:    YES   
*:            715:CC1=NNC(=O)C1                                                                                                                                                                                                                        :      4.2433:      7.7570:      8.5376:     -0.7806:      0.0000:    YES   
*:            718:C[CH](C#N)C(N)=O                                                                                                                                                                                                                     :      4.4940:     11.2100:      8.8147:      2.3953:      0.0001:    YES   
*:            722:C[CH]1SC(=N)NC1=O                                                                                                                                                                                                                    :      5.0168:     11.4600:      9.3928:      2.0672:      0.0000:    YES   
*:            724:CN=C1SSC(=O)N1C                                                                                                                                                                                                                      :      5.2683:      6.9000:      9.6707:     -2.7707:      0.0001:    YES   
*:            730:OC1=C2CSC[N+]2=NO1                                                                                                                                                                                                                   :     11.3677:     15.6990:     16.4138:     -0.7148:      0.0001:    YES   
*:            732:ON1C(=O)CCNC1=O                                                                                                                                                                                                                      :      7.3590:     11.8510:     11.9822:     -0.1312:      0.0001:    YES   
*:            733:CC(C)(O[N+]([O-])=O)C#N                                                                                                                                                                                                              :      5.5951:      6.8390:     10.0320:     -3.1930:      0.0001:    YES   
*:            740:S=C1NCCNC(=S)SSSS1                                                                                                                                                                                                                   :      3.0333:      5.2340:      7.1999:     -1.9659:      0.0001:    YES   
*:            743:NC1=CN=C(N)N=C1                                                                                                                                                                                                                      :      6.6184:      8.8890:     11.1634:     -2.2744:      0.0000:    YES   
*:            746:NC(=O)C1=C(N)NN=C1                                                                                                                                                                                                                   :      8.1611:     15.2710:     12.8689:      2.4021:      0.0000:    YES   
*:            747:NC(=O)C1=C(N)NC=N1                                                                                                                                                                                                                   :      8.4039:     15.2640:     13.1373:      2.1267:      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   
*:            763:NC1=NC(=C(N)C(=N1)N=O)N                                                                                                                                                                                                              :     10.1861:     14.3210:     15.1076:     -0.7866:      0.0001:    YES   
*:            764:NNC1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                                                                                       :      9.3199:     14.5410:     14.1499:      0.3911:      0.0001:    YES   
*:            765:N=C1NC(=N)N2C(=N)NNC2=N1                                                                                                                                                                                                             :     11.5623:     20.8150:     16.6291:      4.1859:      0.0001:    YES   
*:            766:CC(=O)C=C                                                                                                                                                                                                                            :      1.0637:      4.5830:      5.0225:     -0.4395:      0.0000:    YES   
*:            768:CC(=C)C=O                                                                                                                                                                                                                            :      0.2614:      4.2510:      4.1355:      0.1155:      0.0000:    YES   
*:            774:OC(=O)C1CC1                                                                                                                                                                                                                          :      1.5416:      6.3710:      5.5508:      0.8202:      0.0000:    YES   
*:            776:O=C1CCCO1                                                                                                                                                                                                                            :      0.6944:      3.9870:      4.6142:     -0.6272:      0.0000:    YES   
*:            777:C=CCOC=O                                                                                                                                                                                                                             :      0.8231:      3.5020:      4.7565:     -1.2545:      0.0000:    YES   
*:            780:CC(=O)C(C)=O                                                                                                                                                                                                                         :      1.2459:      6.7060:      5.2239:      1.4821:      0.0000:    YES   
*:            790:C=CS(=O)(=O)C=C                                                                                                                                                                                                                      :      3.3039:      4.3090:      7.4991:     -3.1901:      0.0000:    YES   
*:            798:O=S1(=O)C[CH]2O[CH]2C1                                                                                                                                                                                                               :      2.0826:      8.2250:      6.1489:      2.0761:      0.0001:    YES   
*:            811:OC(=O)C[CH](S)C(O)=O                                                                                                                                                                                                                 :      4.3575:     12.7170:      8.6638:      4.0532:      0.0000:    YES   
*:            820:C[CH]1CSC(=S)S1                                                                                                                                                                                                                      :     -0.3259:      5.5030:      3.4862:      2.0168:      0.0001:    YES   
*:            821:S=C1SCCCS1                                                                                                                                                                                                                           :      0.1917:      5.5030:      4.0584:      1.4446:      0.0001:    YES   
*:            832:O=C1CCNC1                                                                                                                                                                                                                            :      2.8605:      7.0070:      7.0089:     -0.0019:      0.0000:    YES   
*:            836:O=C1CSCCN1                                                                                                                                                                                                                           :      2.9736:      9.9360:      7.1340:      2.8020:      0.0000:    YES   
*:            837:CS[CH]1OCC=N1                                                                                                                                                                                                                        :      1.5188:      2.6040:      5.5255:     -2.9215:      0.0000:    YES   
*:            840:C[CH]1OCNC1=O                                                                                                                                                                                                                        :      4.1397:      7.7470:      8.4231:     -0.6761:      0.0000:    YES   
*:            842:NC(=O)OCC=C                                                                                                                                                                                                                          :      4.5097:      7.2840:      8.8321:     -1.5481:      0.0000:    YES   
*:            843:C[CH]1CNC(=O)O1                                                                                                                                                                                                                      :      5.2751:      7.2930:      9.6783:     -2.3853:      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   
*:            852:CS(=O)(=O)OCCC#N                                                                                                                                                                                                                     :      6.1706:      8.6540:     10.6683:     -2.0143:      0.0001:    YES   
*:            853:N[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                                 :      7.6451:     13.9550:     12.2984:      1.6566:      0.0000:    YES   
*:            854:OC(=O)CNCC(O)=O                                                                                                                                                                                                                      :      7.4623:     12.4370:     12.0963:      0.3407:      0.0000:    YES   
*:            856:CN1CC(=O)NC1=N                                                                                                                                                                                                                       :      6.4062:     11.6160:     10.9288:      0.6872:      0.0000:    YES   
*:            860:CC(=NNC(N)=O)C(O)=O                                                                                                                                                                                                                  :      9.1961:     12.7170:     14.0131:     -1.2961:      0.0000:    YES   
*:            862:CCNC1=NN=CS1                                                                                                                                                                                                                         :      5.3060:      8.7930:      9.7124:     -0.9194:      0.0000:    YES   
*:            863:NC(=N)SCCC#N                                                                                                                                                                                                                         :      4.9090:     11.8730:      9.2736:      2.5994:      0.0001:    YES   
*:            865:CC1=NC(=NC(=N1)N)N                                                                                                                                                                                                                   :      7.4944:      9.2280:     12.1318:     -2.9038:      0.0000:    YES   
*:            874:NC1=C(N)C(=NC(=N1)S)N                                                                                                                                                                                                                :      8.1405:     15.3130:     12.8461:      2.4669:      0.0001:    YES   
*:            876:CNCCC#N                                                                                                                                                                                                                              :      4.2935:      8.0380:      8.5931:     -0.5551:      0.0001:    YES   
*:            884:CC(=O)CSC(N)=N                                                                                                                                                                                                                       :      4.4670:     11.7880:      8.7850:      3.0030:      0.0000:    YES   
*:            885:CC(=NO)C(C)=NO                                                                                                                                                                                                                       :      4.4654:      9.2060:      8.7832:      0.4228:      0.0001:    YES   
*:            890:CCC(=O)NC(N)=O                                                                                                                                                                                                                       :      5.9752:      9.8450:     10.4523:     -0.6073:      0.0000:    YES   
*:            898:CCOC(=O)N(C)N=O                                                                                                                                                                                                                      :      4.7464:      7.8450:      9.0938:     -1.2488:      0.0000:    YES   
*:            903:CCC(C)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                     :      2.3565:      7.2490:      6.4516:      0.7974:      0.0001:    YES   
*:            917:CCCC1=NN=NN1                                                                                                                                                                                                                         :      3.5158:      5.9240:      7.7334:     -1.8094:      0.0000:    YES   
*:            922:NNC(=O)C=CC(=O)NN                                                                                                                                                                                                                    :      9.2016:     16.8070:     14.0191:      2.7879:      0.0000:    YES   
*:            927:NC(=S)NN=CC=NNC(N)=S                                                                                                                                                                                                                 :      7.4965:     11.4920:     12.1341:     -0.6421:      0.0001:    YES   
*:            928:CC(C)C=O                                                                                                                                                                                                                             :     -0.1050:      3.9210:      3.7305:      0.1905:      0.0000:    YES   
*:            936:CSCCC=O                                                                                                                                                                                                                              :      0.9977:      6.0170:      4.9494:      1.0676:      0.0000:    YES   
*:            941:CCOC(=S)SC                                                                                                                                                                                                                           :     -0.4576:      5.1070:      3.3406:      1.7664:      0.0000:    YES   
*:            945:CC1OCCO1                                                                                                                                                                                                                             :      1.0085:      4.5290:      4.9614:     -0.4324:      0.0000:    YES   
*:            946:C[CH](O)C(C)=O                                                                                                                                                                                                                       :      2.3258:      4.9870:      6.4178:     -1.4308:      0.0000:    YES   
*:            955:CCOC(=O)CS                                                                                                                                                                                                                           :      1.9656:      5.0830:      6.0196:     -0.9366:      0.0000:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                                                                           :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:            965:CC(=O)OCCO                                                                                                                                                                                                                           :      3.1128:      8.0700:      7.2878:      0.7822:      0.0000:    YES   
*:            969:OCCS(=O)(=O)C=C                                                                                                                                                                                                                      :      3.7877:      9.0710:      8.0340:      1.0370:      0.0000:    YES   
*:            993:CCOC(=O)CN                                                                                                                                                                                                                           :      3.2554:      6.3210:      7.4455:     -1.1245:      0.0000:    YES   
*:            995:CCCC[N+]([O-])=O                                                                                                                                                                                                                     :      0.3368:      4.0070:      4.2189:     -0.2119:      0.0000:    YES   
*:            999:CC(=O)NCCO                                                                                                                                                                                                                           :      4.0949:     11.9240:      8.3736:      3.5504:      0.0000:    YES   
*:           1001:CCOC(=O)NC                                                                                                                                                                                                                           :      3.9222:      6.9390:      8.1826:     -1.2436:      0.0000:    YES   
*:           1002:CN(C)CC(O)=O                                                                                                                                                                                                                         :      5.0115:      8.2660:      9.3868:     -1.1208:      0.0000:    YES   
*:           1006:CC[CH](C)[N+]([O-])=O                                                                                                                                                                                                                :      0.3129:      4.0070:      4.1924:     -0.1854:      0.0000:    YES   
*:           1012:NCCCC(O)=O                                                                                                                                                                                                                           :      4.4032:     10.0030:      8.7143:      1.2887:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                                                                                                                     :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1014:CS(=O)(=O)N1CCC1                                                                                                                                                                                                                     :      4.3559:      5.2250:      8.6620:     -3.4370:      0.0000:    YES   
*:           1027:CC(C)(O)C[N+]([O-])=O                                                                                                                                                                                                                :      2.9330:      8.4440:      7.0890:      1.3550:      0.0000:    YES   
*:           1030:N[CH](CCO)C(O)=O                                                                                                                                                                                                                     :      5.4063:     13.1400:      9.8233:      3.3167:      0.0000:    YES   
*:           1031:C[CH](O)C(=O)NCO                                                                                                                                                                                                                     :      6.4386:      8.4310:     10.9646:     -2.5336:      0.0000:    YES   
*:           1032:NC[CH](O)CC(O)=O                                                                                                                                                                                                                     :      6.7468:     14.4400:     11.3054:      3.1346:      0.0000:    YES   
*:           1034:CCOC(=O)CON                                                                                                                                                                                                                          :      3.6651:      7.3050:      7.8984:     -0.5934:      0.0001:    YES   
*:           1039:OCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                                              :      4.4591:     11.3170:      8.7761:      2.5409:      0.0000:    YES   
*:           1045:CN1CSCSC1                                                                                                                                                                                                                            :      3.5850:      3.5200:      7.8098:     -4.2898:      0.0000:    YES   
*:           1047:CN1CNC(=O)NC1                                                                                                                                                                                                                        :      8.2208:      7.5380:     12.9349:     -5.3969:      0.0000:    YES   
*:           1048:OC1CNC(=N)NC1                                                                                                                                                                                                                        :      6.8615:     14.6180:     11.4321:      3.1859:      0.0000:    YES   
*:           1053:NC(=S)NN=C[CH](O)CO                                                                                                                                                                                                                  :      6.2488:     12.0020:     10.7547:      1.2473:      0.0000:    YES   
*:           1055:CCOC(=O)NNC(N)=O                                                                                                                                                                                                                     :      8.3047:     13.6350:     13.0276:      0.6074:      0.0000:    YES   
*:           1056:CC(C)=NNC(N)=S                                                                                                                                                                                                                       :      3.9038:      6.1280:      8.1623:     -2.0343:      0.0000:    YES   
*:           1058:CC(C)N1N=NNC1=N                                                                                                                                                                                                                      :      5.6203:      9.8040:     10.0599:     -0.2559:      0.0000:    YES   
*:           1060:CCC1CC1                                                                                                                                                                                                                              :     -0.6313:      0.7170:      3.1486:     -2.4316:      0.0000:    YES   
*:           1067:O=NN1CCCCC1                                                                                                                                                                                                                          :      1.7906:      5.6740:      5.8260:     -0.1520:      0.0000:    YES   
*:           1069:OCCN1CCNC1=S                                                                                                                                                                                                                         :      4.6417:     10.4460:      8.9780:      1.4680:      0.0000:    YES   
*:           1071:CC(CC(C)=NO)=NO                                                                                                                                                                                                                      :      4.3194:      9.0830:      8.6217:      0.4613:      0.0001:    YES   
*:           1077:CN(C)N1CCOC1=O                                                                                                                                                                                                                       :      5.1677:      9.1130:      9.5596:     -0.4466:      0.0000:    YES   
*:           1079:CCOC(=O)CNC(N)=O                                                                                                                                                                                                                     :      6.7850:     10.2970:     11.3476:     -1.0506:      0.0000:    YES   
*:           1086:CCC(OC(N)=O)OC(N)=O                                                                                                                                                                                                                  :      8.5358:     10.2260:     13.2832:     -3.0572:      0.0000:    YES   
*:           1088:CCOC(=O)N(CCO)[N+]([O-])=O                                                                                                                                                                                                           :      5.9063:     11.9670:     10.3761:      1.5909:      0.0000:    YES   
*:           1097:CNS(=O)(=O)C1=C(N)N=CN1C                                                                                                                                                                                                             :      8.7790:     11.3120:     13.5520:     -2.2400:      0.0001:    YES   
*:           1116:CC(C)(C)OC(S)=S                                                                                                                                                                                                                      :     -0.0262:      4.3380:      3.8176:      0.5204:      0.0000:    YES   
*:           1121:CCO[CH](C)C=O                                                                                                                                                                                                                        :      1.1762:      5.0040:      5.1468:     -0.1428:      0.0000:    YES   
*:           1124:CCCCOC=O                                                                                                                                                                                                                             :      0.3978:      3.2500:      4.2863:     -1.0363:      0.0000:    YES   
*:           1138:CCOC(=O)CCS                                                                                                                                                                                                                          :      1.8196:      4.9590:      5.8581:     -0.8991:      0.0000:    YES   
*:           1139:CO[CH](C)CC(O)=O                                                                                                                                                                                                                     :      3.7451:      7.9470:      7.9869:     -0.0399:      0.0000:    YES   
*:           1156:CC(=O)OC[CH](O)CO                                                                                                                                                                                                                    :      5.3105:      9.3840:      9.7174:     -0.3334:      0.0000:    YES   
*:           1159:OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                                                                           :      7.9470:      8.9170:     12.6322:     -3.7152:      0.0000:    YES   
*:           1165:NCC1CCC1                                                                                                                                                                                                                             :      1.2494:      4.9830:      5.2278:     -0.2448:      0.0000:    YES   
*:           1166:C1CCNCC1                                                                                                                                                                                                                             :      2.2817:      4.7640:      6.3690:     -1.6050:      0.0000:    YES   
*:           1169:CCCNC(C)=O                                                                                                                                                                                                                           :      2.7491:      7.3640:      6.8857:      0.4783:      0.0000:    YES   
*:           1199:CC[C](C)(O)C(N)=O                                                                                                                                                                                                                    :      4.3554:      8.3890:      8.6615:     -0.2725:      0.0000:    YES   
*:           1201:CNC(=O)OC(C)C                                                                                                                                                                                                                        :      5.0582:      6.8150:      9.4386:     -2.6236:      0.0000:    YES   
*:           1206:CN(C)CCC(O)=O                                                                                                                                                                                                                        :      4.8654:      9.4420:      9.2254:      0.2166:      0.0000:    YES   
*:           1218:CO[CH](C)[CH](N)C(O)=O                                                                                                                                                                                                               :      5.9031:     10.6350:     10.3726:      0.2624:      0.0000:    YES   
*:           1224:CC[CH]([CH](C)O)[N+]([O-])=O                                                                                                                                                                                                         :      2.6833:      8.3210:      6.8129:      1.5081:      0.0000:    YES   
*:           1226:C[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                                          :      2.7630:      8.3210:      6.9011:      1.4199:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                                                                                                         :      6.0525:     14.0990:     10.5377:      3.5613:      0.0000:    YES   
*:           1233:CN(C)[CH](CO)C(O)=O                                                                                                                                                                                                                  :      6.4068:     12.5800:     10.9295:      1.6505:      0.0000:    YES   
*:           1234:CCC(CO)(CO)[N+]([O-])=O                                                                                                                                                                                                              :      3.5500:      9.7570:      7.7711:      1.9859:      0.0000:    YES   
*:           1235:N[CH]1O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                                                         :      7.0788:     13.9510:     11.6723:      2.2787:      0.0000:    YES   
*:           1238:COC(=O)NCCOS(C)(=O)=O                                                                                                                                                                                                                :      6.3545:     11.2000:     10.8716:      0.3284:      0.0000:    YES   
*:           1247:CN(C)NCCC#N                                                                                                                                                                                                                          :      6.2709:     10.0760:     10.7791:     -0.7031:      0.0001:    YES   
*:           1248:NCCN1CCNC1=O                                                                                                                                                                                                                         :      7.2476:     12.6330:     11.8589:      0.7741:      0.0000:    YES   
*:           1249:CCC(C)=NNC(N)=O                                                                                                                                                                                                                      :      5.2460:      8.6420:      9.6461:     -1.0041:      0.0000:    YES   
*:           1253:OCCN1CNC(=O)NC1                                                                                                                                                                                                                      :      8.8378:     11.8510:     13.6170:     -1.7660:      0.0000:    YES   
*:           1254:C[CH](CC(O)=O)NC(N)=N                                                                                                                                                                                                                :      8.1680:     15.1720:     12.8764:      2.2956:      0.0000:    YES   
*:           1255:COC(=O)NCCSC(N)=N                                                                                                                                                                                                                    :      7.4588:     14.4200:     12.0924:      2.3276:      0.0000:    YES   
*:           1256:NNC(=O)CC[CH](N)C(O)=O                                                                                                                                                                                                               :      9.2453:     17.9000:     14.0674:      3.8326:      0.0000:    YES   
*:           1271:CCOC(=N)N(C)C                                                                                                                                                                                                                        :      3.2117:      7.7700:      7.3972:      0.3728:      0.0000:    YES   
*:           1275:CC(C)(CCN)[N+]([O-])=O                                                                                                                                                                                                               :      2.9667:      7.8700:      7.1263:      0.7437:      0.0000:    YES   
*:           1277:NNC(=O)CCCCO                                                                                                                                                                                                                         :      5.0213:     14.3980:      9.3977:      5.0003:      0.0000:    YES   
*:           1285:CN(C)C(=S)SCCN                                                                                                                                                                                                                       :      3.1756:      7.7990:      7.3573:      0.4417:      0.0000:    YES   
*:           1291:CN(N=O)S(=O)(=O)CCCS(=O)(=O)N(C)N=O                                                                                                                                                                                                  :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1292:CS(=O)(=O)N(CCCN(N=O)S(C)(=O)=O)N=O                                                                                                                                                                                                  :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1302:OCC(CS)(CS)CS                                                                                                                                                                                                                        :      1.8334:      9.4270:      5.8734:      3.5536:      0.0000:    YES   
*:           1308:CC(C)(CO)CO                                                                                                                                                                                                                          :      1.7588:      6.5140:      5.7910:      0.7230:      0.0000:    YES   
*:           1312:OCCSCSCCO                                                                                                                                                                                                                            :      2.9891:     10.7030:      7.1510:      3.5520:      0.0000:    YES   
*:           1315:CC(C)CCS(O)(=O)=O                                                                                                                                                                                                                    :      4.2790:      7.4080:      8.5770:     -1.1690:      0.0000:    YES   
*:           1323:CCS(=O)(=O)CS(=O)(=O)CC                                                                                                                                                                                                              :      5.8241:      9.0310:     10.2852:     -1.2542:      0.0001:    YES   
*:           1328:COS(=O)(=O)CCCS(=O)(=O)OC                                                                                                                                                                                                            :      7.5453:      9.4100:     12.1881:     -2.7781:      0.0001:    YES   
*:           1329:O[CH](CCC[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                                :     12.9483:     20.0490:     18.1612:      1.8878:      0.0001:    YES   
*:           1331:CCC(C)(C)N                                                                                                                                                                                                                           :      0.9456:      4.6290:      4.8919:     -0.2629:      0.0000:    YES   
*:           1334:CCCCCN                                                                                                                                                                                                                               :      1.2553:      4.6290:      5.2343:     -0.6053:      0.0000:    YES   
*:           1343:CC[CH](N)[CH](C)O                                                                                                                                                                                                                    :      3.0740:      9.0660:      7.2449:      1.8211:      0.0000:    YES   
*:           1348:CN(C)CSCCO                                                                                                                                                                                                                           :      3.6708:      8.0530:      7.9047:      0.1483:      0.0000:    YES   
*:           1359:CCNN(CC)C(N)=O                                                                                                                                                                                                                       :      6.2461:     10.8860:     10.7518:      0.1342:      0.0000:    YES   
*:           1360:CC(C)CN(N)C(N)=O                                                                                                                                                                                                                     :      6.6304:     11.1060:     11.1766:     -0.0706:      0.0000:    YES   
*:           1364:CC(C)NC(=N)NC(N)=N                                                                                                                                                                                                                   :      8.1728:     15.2130:     12.8818:      2.3312:      0.0000:    YES   
*:           1366:CCCCN(N=O)C(=N)NN(O)O                                                                                                                                                                                                                :     13.1784:     18.6040:     18.4156:      0.1884:      0.0000:    YES   
*:           1367:CC(C)CN(N=O)C(=N)NN(O)O                                                                                                                                                                                                              :     13.1199:     18.6040:     18.3510:      0.2530:      0.0000:    YES   
*:           1370:NCCCCCN                                                                                                                                                                                                                              :      3.1360:      8.6160:      7.3134:      1.3026:      0.0000:    YES   
*:           1372:CC(=O)N[N+](C)(C)C                                                                                                                                                                                                                   :      9.3955:     17.7900:     14.2335:      3.5565:      0.0000:    YES   
*:           1374:CC(C)CNC(=N)NN(O)O                                                                                                                                                                                                                   :     11.4934:     17.6970:     16.5529:      1.1441:      0.0000:    YES   
*:           1376:N#CC1=CC=CO1                                                                                                                                                                                                                         :      2.7994:      4.2850:      6.9413:     -2.6563:      0.0001:    YES   
*:           1381:OC1=NC(=C(C=N1)C#N)O                                                                                                                                                                                                                 :      7.4110:     15.5160:     12.0396:      3.4764:      0.0001:    YES   
*:           1387:OC1=NC(=NC(=C1)C(=O)N=[N+]=[N-])O                                                                                                                                                                                                    :      8.4098:     18.5170:     13.1438:      5.3732:      0.0001:    YES   
*:           1391:OC(=O)C1=CN=CC=N1                                                                                                                                                                                                                    :      3.9296:     10.2310:      8.1908:      2.0402:      0.0000:    YES   
*:           1392:[O-][N+](=O)C1=CC=NC=C1                                                                                                                                                                                                              :      3.4739:      7.5560:      7.6870:     -0.1310:      0.0000:    YES   
*:           1398:OC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                                                                                                           :      2.9256:     11.5390:      7.0808:      4.4582:      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   
*:           1406:ON=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                          :      5.3978:      8.8510:      9.8140:     -0.9630:      0.0001:    YES   
*:           1407:OC(=O)C1=C(O)N=C(O)N=C1                                                                                                                                                                                                              :      9.0933:     15.0960:     13.8995:      1.1965:      0.0000:    YES   
*:           1416:OC1=C2C=NNC2=NC=N1                                                                                                                                                                                                                   :      6.8205:     13.6930:     11.3868:      2.3062:      0.0001:    YES   
*:           1421:OC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                                                :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1422:OC1=NC(=C2C=NNC2=N1)S                                                                                                                                                                                                                :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1428:OC1=C2NC(=S)NC2=NC(=N1)S                                                                                                                                                                                                             :      7.6712:     13.3330:     12.3273:      1.0057:      0.0001:    YES   
*:           1434:OC1=C2NC(=O)NC2=NC=N1                                                                                                                                                                                                                :      9.4180:     16.5470:     14.2584:      2.2886:      0.0001:    YES   
*:           1435:CN1C=NC(=C1C#N)[N+]([O-])=O                                                                                                                                                                                                          :      7.0392:      8.5160:     11.6286:     -3.1126:      0.0001:    YES   
*:           1438:OC1=NC(=C2NC(=O)NC2=N1)S                                                                                                                                                                                                             :     10.0281:     15.9710:     14.9329:      1.0381:      0.0001:    YES   
*:           1441:OS(=O)(=O)C1=NC(=C2NC(=O)NC2=N1)S                                                                                                                                                                                                    :     12.8184:     16.7280:     18.0177:     -1.2897:      0.0001:    YES   
*:           1449:SC1=NC(=C2N=CNC2=N1)S                                                                                                                                                                                                                :      7.5050:      8.5500:     12.1435:     -3.5935:      0.0001:    YES   
*:           1453:NC1=C2NC(=S)SC2=NC=N1                                                                                                                                                                                                                :      6.1557:     10.0440:     10.6519:     -0.6079:      0.0001:    YES   
*:           1456:NC1=C2N=C(NC2=NC=N1)[N+]#N                                                                                                                                                                                                           :     17.0166:     14.1380:     22.6589:     -8.5209:      1.0001:          No
*:           1458:O=CC1=CC=CS1                                                                                                                                                                                                                         :      1.4917:      5.1370:      5.4956:     -0.3586:      0.0000:    YES   
*:           1460:OC(=O)C1=CC=CS1                                                                                                                                                                                                                      :      3.0857:      7.2300:      7.2578:     -0.0278:      0.0000:    YES   
*:           1470:OC1=CC=CN=C1                                                                                                                                                                                                                         :      2.4160:      9.1340:      6.5174:      2.6166:      0.0000:    YES   
*:           1472:[O-][N+]1=CC=CC=C1S                                                                                                                                                                                                                  :      1.0668:      9.5750:      5.0259:      4.5491:      0.0000:    YES   
*:           1473:CC=C1SC(=S)NC1=O                                                                                                                                                                                                                     :      3.0718:      7.1410:      7.2424:     -0.1014:      0.0001:    YES   
*:           1482:ONC(=O)C1=CC=CS1                                                                                                                                                                                                                     :      5.8180:     11.6180:     10.2785:      1.3395:      0.0001:    YES   
*:           1483:CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                             :      3.3553:      4.6310:      7.5558:     -2.9248:      0.0000:    YES   
*:           1484:OCN1C(=O)C=CC1=O                                                                                                                                                                                                                     :      4.7600:     10.9960:      9.1088:      1.8872:      0.0000:    YES   
*:           1485:ONC(=O)C1=CC=CO1                                                                                                                                                                                                                     :      5.6986:     11.3540:     10.1465:      1.2075:      0.0001:    YES   
*:           1487:OS(=O)(=O)C1=CC=CC=N1                                                                                                                                                                                                                :      4.2752:      9.8930:      8.5729:      1.3201:      0.0000:    YES   
*:           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   
*:           1491:OS(=O)(=O)C1=CC=[N+]([O-])C=C1                                                                                                                                                                                                       :      4.4086:     16.4830:      8.7204:      7.7626:      0.0001:    YES   
*:           1495:ON(N=O)C1=CC=CC=N1                                                                                                                                                                                                                   :      5.8436:     11.2400:     10.3068:      0.9332:      0.0001:    YES   
*:           1498:ONC(=O)C1=CN=CC=N1                                                                                                                                                                                                                   :      6.6618:     14.6200:     11.2114:      3.4086:      0.0001:    YES   
*:           1503:NC1=NC(=NC(=C1)C(O)=O)O                                                                                                                                                                                                              :     10.8243:     17.6660:     15.8131:      1.8529:      0.0000:    YES   
*:           1512:NC(=S)C1=CN=CC=N1                                                                                                                                                                                                                    :      2.6903:      9.6740:      6.8207:      2.8533:      0.0000:    YES   
*:           1519:NC1=NC(=C2C=NNC2=N1)O                                                                                                                                                                                                                :     10.2151:     13.5930:     15.1397:     -1.5467:      0.0001:    YES   
*:           1522:NN1C=NC2=C(O)N=CN=C12                                                                                                                                                                                                                :      9.6159:     16.5510:     14.4772:      2.0738:      0.0001:    YES   
*:           1524:NC1=C2C=NNC2=NC(=N1)O                                                                                                                                                                                                                :     10.2151:     17.1440:     15.1397:      2.0043:      0.0001:    YES   
*:           1525:NC1=NC(=C2NC(=S)NC2=N1)O                                                                                                                                                                                                             :     10.4557:     13.8120:     15.4056:     -1.5936:      0.0001:    YES   
*:           1529:NC1=NC(=C2N=CNC2=N1)S                                                                                                                                                                                                                :      8.7948:      9.0270:     13.5694:     -4.5424:      0.0001:    YES   
*:           1530:NC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                                                :      8.5483:     12.5850:     13.2969:     -0.7119:      0.0001:    YES   
*:           1532:SC1=C2NC(=N)NC2=NC=N1                                                                                                                                                                                                                :      9.1053:     13.1800:     13.9127:     -0.7327:      0.0001:    YES   
*:           1534:CC1=NC(=N)C2=NSNC2=N1                                                                                                                                                                                                                :      3.2819:      8.0720:      7.4748:      0.5972:      0.0001:    YES   
*:           1537:CC(=C)C#C                                                                                                                                                                                                                            :      0.0946:      1.5190:      3.9510:     -2.4320:      0.0000:    YES   
*:           1544:CC1=NC(=NC=C1)O                                                                                                                                                                                                                      :      5.1109:      9.4750:      9.4967:     -0.0217:      0.0000:    YES   
*:           1546:CC1=CC=C(O)N=N1                                                                                                                                                                                                                      :      4.0191:      9.4830:      8.2898:      1.1932:      0.0000:    YES   
*:           1549:NC(=O)N1C=CC=C1                                                                                                                                                                                                                      :      4.6880:      9.0350:      9.0293:      0.0057:      0.0000:    YES   
*:           1550:NNC(=O)C1=CC=CS1                                                                                                                                                                                                                     :      5.9425:     11.2980:     10.4161:      0.8819:      0.0000:    YES   
*:           1554:CC1=CC(=NO1)C(N)=S                                                                                                                                                                                                                   :      3.6339:      8.3420:      7.8638:      0.4782:      0.0001:    YES   
*:           1556:NC(=O)CC1=CSC=N1                                                                                                                                                                                                                     :      4.6311:     12.1920:      8.9664:      3.2256:      0.0000:    YES   
*:           1561:CC1=CC(=NC(=N1)O)O                                                                                                                                                                                                                   :      6.7488:     13.4570:     11.3075:      2.1495:      0.0000:    YES   
*:           1565:CN1NC(=O)C=CC1=O                                                                                                                                                                                                                     :      5.9789:     10.2360:     10.4563:     -0.2203:      0.0000:    YES   
*:           1566:NNC(=O)C1=CC=CO1                                                                                                                                                                                                                     :      5.8231:     11.0350:     10.2841:      0.7509:      0.0000:    YES   
*:           1569:CN1C(=O)NC=CC1=O                                                                                                                                                                                                                     :      6.5444:      9.7210:     11.0815:     -1.3605:      0.0000:    YES   
*:           1572:NS(=O)(=O)C1=CC=CN=C1                                                                                                                                                                                                                :      3.8812:      9.2570:      8.1373:      1.1197:      0.0001:    YES   
*:           1578:OCN1NC(=O)C=CC1=O                                                                                                                                                                                                                    :      6.7419:     13.3730:     11.2999:      2.0731:      0.0000:    YES   
*:           1580:CC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                                  :      8.0944:     12.8120:     12.7951:      0.0169:      0.0000:    YES   
*:           1582:CCOC(=O)C(=NO)C#N                                                                                                                                                                                                                    :      5.9621:      6.1160:     10.4378:     -4.3218:      0.0001:    YES   
*:           1595:CN1N=CC(=C1N)C#N                                                                                                                                                                                                                     :      6.0689:      9.5700:     10.5559:     -0.9859:      0.0001:    YES   
*:           1599:NC(=O)C1=C(N=CN1)C(N)=O                                                                                                                                                                                                              :      9.2296:     14.9960:     14.0502:      0.9458:      0.0000:    YES   
*:           1604:CN1C=NC2=NC=NS(=C12)(O)=O                                                                                                                                                                                                            :      8.0460:     12.0800:     12.7416:     -0.6616:      0.0001:    YES   
*:           1607:CN1C=NC(=C1C(N)=O)[N+]([O-])=O                                                                                                                                                                                                       :      7.9583:     12.8860:     12.6446:      0.2414:      0.0001:    YES   
*:           1608:NNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                             :     11.6324:     22.2650:     16.7065:      5.5585:      0.0000:    YES   
*:           1613:NNC1=NC2=C(NC=N2)C=N1                                                                                                                                                                                                                :      9.3560:     11.9830:     14.1899:     -2.2069:      0.0001:    YES   
*:           1616:NC1=C2NC=NC2=C(N)N=N1                                                                                                                                                                                                                :      9.9425:     16.6130:     14.8382:      1.7748:      0.0001:    YES   
*:           1623:COC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                                               :      8.9555:     10.2700:     13.7471:     -3.4771:      0.0001:    YES   
*:           1625:NC1=NC(=C2NC(=S)NC2=N1)N                                                                                                                                                                                                             :     10.2328:     13.2810:     15.1592:     -1.8782:      0.0001:    YES   
*:           1632:CC1=CCC(=O)O1                                                                                                                                                                                                                        :      2.8990:      3.0220:      7.0515:     -4.0295:      0.0000:    YES   
*:           1634:C=COC(=O)C=C                                                                                                                                                                                                                         :      1.7873:      3.2110:      5.8224:     -2.6114:      0.0000:    YES   
*:           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   
*:           1669:CNC(=O)C=CC(O)=O                                                                                                                                                                                                                     :      6.8324:     13.2180:     11.4000:      1.8180:      0.0000:    YES   
*:           1674:ON=CC(=O)CCC(O)=O                                                                                                                                                                                                                    :      5.6828:     12.2310:     10.1290:      2.1020:      0.0001:    YES   
*:           1676:CC1=NC(=CS1)C                                                                                                                                                                                                                        :      2.7788:      5.3310:      6.9186:     -1.5876:      0.0000:    YES   
*:           1678:N[N]1=CC=CC=C1                                                                                                                                                                                                                       :      1.4216:      8.0190:      5.4181:      2.6009:      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   
*:           1701:COC1=NC(=NC(=N1)S)OC                                                                                                                                                                                                                 :      5.8119:      5.8760:     10.2717:     -4.3957:      0.0000:    YES   
*:           1704:CC1=CC(=NC(=N1)N)S                                                                                                                                                                                                                   :      4.7235:      4.8180:      9.0685:     -4.2505:      0.0000:    YES   
*:           1707:NC(=O)C1=CC(=NC(=N1)N)N                                                                                                                                                                                                              :      9.3118:     15.2740:     14.1410:      1.1330:      0.0000:    YES   
*:           1711:NC(=O)NNC1(O)C(=O)NC(=O)NC1=O                                                                                                                                                                                                        :     18.1125:     24.6840:     23.8705:      0.8135:      0.0001:    YES   
*:           1717:N#CCCN1CC1                                                                                                                                                                                                                           :      3.2105:      8.0520:      7.3958:      0.6562:      0.0001:    YES   
*:           1722:N#CN1CCCC1                                                                                                                                                                                                                           :      3.2105:      3.9070:      7.3958:     -3.4888:      0.0001:    YES   
*:           1723:CN1N=C(C)CC1=O                                                                                                                                                                                                                       :      2.9246:      7.4160:      7.0798:      0.3362:      0.0000:    YES   
*:           1726:N#CN1CCOCC1                                                                                                                                                                                                                          :      3.8008:      5.9590:      8.0484:     -2.0894:      0.0001:    YES   
*:           1730:C[CH]1CC(=O)NC(=S)N1                                                                                                                                                                                                                 :      3.5649:      9.1820:      7.7876:      1.3944:      0.0000:    YES   
*:           1732:CC1(C)NC(=O)NC1=O                                                                                                                                                                                                                    :      6.8774:      8.5580:     11.4497:     -2.8917:      0.0000:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                                      :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    YES   
*:           1736:NC(=O)CC(=C)C(N)=O                                                                                                                                                                                                                   :      5.4703:     11.6540:      9.8941:      1.7599:      0.0000:    YES   
*:           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   
*:           1742:CC(=O)NN=C(C)C(O)=O                                                                                                                                                                                                                  :      6.4156:     11.2300:     10.9391:      0.2909:      0.0000:    YES   
*:           1743:CC(CC=C)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                                   :      2.4897:      7.2540:      6.5989:      0.6551:      0.0001:    YES   
*:           1749:C[CH]1CNC(=S)SSC(=S)N1                                                                                                                                                                                                               :      2.2400:      5.4880:      6.3229:     -0.8349:      0.0001:    YES   
*:           1759:CNC1=CC(=NC(=N1)N)S                                                                                                                                                                                                                  :      7.6365:      7.9710:     12.2889:     -4.3179:      0.0000:    YES   
*:           1761:CSC1=NC(=CC(=N1)N)N                                                                                                                                                                                                                  :      7.2116:     12.3840:     11.8191:      0.5649:      0.0000:    YES   
*:           1763:CN1C=NC(=C1NC(N)=N)[N+]([O-])=O                                                                                                                                                                                                      :      9.7997:     15.1210:     14.6804:      0.4406:      0.0001:    YES   
*:           1766:CC(C)(O)C#C                                                                                                                                                                                                                          :      2.3828:      5.9830:      6.4807:     -0.4977:      0.0001:    YES   
*:           1780:CC(C)=CC(O)=O                                                                                                                                                                                                                        :      2.6844:      6.1490:      6.8142:     -0.6652:      0.0000:    YES   
*:           1784:COC(=O)C(C)=C                                                                                                                                                                                                                        :      1.5367:      3.8390:      5.5453:     -1.7063:      0.0000:    YES   
*:           1790:CC(=O)OCC=C                                                                                                                                                                                                                          :      2.4830:      3.6380:      6.5915:     -2.9535:      0.0000:    YES   
*:           1793:CCOC(=O)C=C                                                                                                                                                                                                                          :      1.5080:      3.9100:      5.5136:     -1.6036:      0.0000:    YES   
*:           1799:CCC=CC(O)=O                                                                                                                                                                                                                          :      2.6557:      6.2210:      6.7825:     -0.5615:      0.0000:    YES   
*:           1805:CC1=CCS(=O)(=O)C1                                                                                                                                                                                                                    :      3.1382:      5.1750:      7.3158:     -2.1408:      0.0000:    YES   
*:           1811:CO12CC1OC(=O)C2                                                                                                                                                                                                                      :      2.9917:      8.4750:      7.1539:      1.3211:      0.0000:    YES   
*:           1814:CC(C)(C(O)=O)C(O)=O                                                                                                                                                                                                                  :      6.2363:     11.1440:     10.7410:      0.4030:      0.0000:    YES   
*:           1815:C[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                                 :      5.9839:     11.1440:     10.4619:      0.6821:      0.0000:    YES   
*:           1816:OC(=O)CCCC(O)=O                                                                                                                                                                                                                      :      4.4033:     11.1440:      8.7144:      2.4296:      0.0000:    YES   
*:           1822:CN(C)CC#C                                                                                                                                                                                                                            :      2.2756:      5.0990:      6.3622:     -1.2632:      0.0001:    YES   
*:           1828:N[CH]1CCCC1=O                                                                                                                                                                                                                        :      1.2835:      7.1020:      5.2654:      1.8366:      0.0000:    YES   
*:           1833:O=CN1CCCC1                                                                                                                                                                                                                           :      1.7834:      7.2410:      5.8182:      1.4228:      0.0000:    YES   
*:           1834:CC[C](C)(O)C#N                                                                                                                                                                                                                       :      3.5719:      4.7620:      7.7953:     -3.0333:      0.0001:    YES   
*:           1838:ON=C1CCSCC1                                                                                                                                                                                                                          :      2.4555:      7.3120:      6.5611:      0.7509:      0.0001:    YES   
*:           1842:CON=C(C)C(C)=O                                                                                                                                                                                                                       :      1.6475:      4.5970:      5.6679:     -1.0709:      0.0001:    YES   
*:           1843:O=CN1CCOCC1                                                                                                                                                                                                                          :      2.3738:      9.2960:      6.4708:      2.8252:      0.0000:    YES   
*:           1844:CC(=O)C(N)C(C)=O                                                                                                                                                                                                                     :      3.2233:     10.1650:      7.4100:      2.7550:      0.0000:    YES   
*:           1845:N[CH](CC=C)C(O)=O                                                                                                                                                                                                                    :      3.9742:      8.7080:      8.2401:      0.4679:      0.0000:    YES   
*:           1848:CC[CH]1COC(=O)N1                                                                                                                                                                                                                     :      2.7010:      7.1710:      6.8325:      0.3385:      0.0000:    YES   
*:           1852:CN(C)C(=S)SCC(O)=O                                                                                                                                                                                                                   :      4.2968:      9.0610:      8.5967:      0.4643:      0.0000:    YES   
*:           1853:COC(=O)CCSC(N)=S                                                                                                                                                                                                                     :      3.4280:      7.1160:      7.6362:     -0.5202:      0.0000:    YES   
*:           1857:NCC(=O)CCC(O)=O                                                                                                                                                                                                                      :      5.5209:     12.0000:      9.9500:      2.0500:      0.0000:    YES   
*:           1858:CC(=O)NCCC(O)=O                                                                                                                                                                                                                      :      6.1876:     12.6160:     10.6871:      1.9289:      0.0000:    YES   
*:           1859:CCOC(=O)CC(N)=O                                                                                                                                                                                                                      :      3.8721:     10.4510:      8.1272:      2.3238:      0.0000:    YES   
*:           1860:C[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                                 :      5.9910:     11.3150:     10.4697:      0.8453:      0.0000:    YES   
*:           1861:O[CH]1CN[CH](C1)C(O)=O                                                                                                                                                                                                               :      6.0130:     13.1540:     10.4941:      2.6599:      0.0000:    YES   
*:           1867:CC(=O)OC[CH](N)C(O)=O                                                                                                                                                                                                                :      7.1908:     11.4500:     11.7961:     -0.3461:      0.0000:    YES   
*:           1873:CCSCCC#N                                                                                                                                                                                                                             :      2.2786:      6.2400:      6.3656:     -0.1256:      0.0001:    YES   
*:           1878:CCCC1=NNC(=N)O1                                                                                                                                                                                                                      :      5.6787:      8.2570:     10.1245:     -1.8675:      0.0000:    YES   
*:           1884:NC(=O)CC(=N)CC(N)=O                                                                                                                                                                                                                  :      6.2857:     12.8480:     10.7956:      2.0524:      0.0000:    YES   
*:           1885:CCOC(=O)C=NNC(N)=O                                                                                                                                                                                                                   :      7.0714:     10.2100:     11.6642:     -1.4542:      0.0000:    YES   
*:           1886:NC(=N)N[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                           :     11.1698:     19.1240:     16.1950:      2.9290:      0.0000:    YES   
*:           1893:C1CCN(C1)C2=NN=NN2                                                                                                                                                                                                                   :      6.5163:      8.1220:     11.0505:     -2.9285:      0.0001:    YES   
*:           1897:NC1=NC(=NC(=N1)N)SCCO                                                                                                                                                                                                                :      9.0014:     13.5300:     13.7979:     -0.2679:      0.0001:    YES   
*:           1903:C1CCC=CC1                                                                                                                                                                                                                            :     -0.4980:      1.1790:      3.2959:     -2.1169:      0.0000:    YES   
*:           1904:N#CCN1CCCC1                                                                                                                                                                                                                          :      3.0644:      7.9280:      7.2343:      0.6937:      0.0001:    YES   
*:           1906:C[CH](CC#N)N1CC1                                                                                                                                                                                                                     :      3.1690:      7.9280:      7.3499:      0.5781:      0.0001:    YES   
*:           1911:C=CCN(CC=C)N=O                                                                                                                                                                                                                       :      3.5243:      5.4500:      7.7427:     -2.2927:      0.0000:    YES   
*:           1917:ON=C1CCCCC1=NO                                                                                                                                                                                                                       :      3.9783:      9.3150:      8.2447:      1.0703:      0.0001:    YES   
*:           1925:NC1=[N+](CCC(O)=O)C=CS1                                                                                                                                                                                                              :     13.1456:     18.5450:     18.3794:      0.1656:      0.0000:    YES   
*:           1928:CCOC(=O)N=NC(=O)OCC                                                                                                                                                                                                                  :      6.1874:      4.7520:     10.6868:     -5.9348:      0.0000:    YES   
*:           1932:CCNC1=C(N)C=NC=N1                                                                                                                                                                                                                    :      6.7931:     11.9750:     11.3565:      0.6185:      0.0000:    YES   
*:           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   
*:           1936:CN1C(=C(N)C(=O)N(C)C1=O)N                                                                                                                                                                                                            :     10.4438:     12.9140:     15.3925:     -2.4785:      0.0000:    YES   
*:           1938:CN(C)S(=O)(=O)NC1=NC=CC=N1                                                                                                                                                                                                           :      9.4982:      6.7880:     14.3471:     -7.5591:      0.0001:    YES   
*:           1943:COC(=O)NNC(=O)C(=O)NNC(=O)OC                                                                                                                                                                                                         :     15.0124:     19.4370:     20.4432:     -1.0062:      0.0001:    YES   
*:           1954:CC(=O)CCC=C                                                                                                                                                                                                                          :      0.7716:      4.0630:      4.6996:     -0.6366:      0.0000:    YES   
*:           1957:O=CC1CCCC1                                                                                                                                                                                                                           :     -0.3445:      4.0320:      3.4657:      0.5663:      0.0000:    YES   
*:           1958:CC(C)C=CC=O                                                                                                                                                                                                                          :     -0.1178:      4.0050:      3.7163:      0.2887:      0.0000:    YES   
*:           1967:CCC(C)=CC(O)=O                                                                                                                                                                                                                       :      2.5383:      6.0260:      6.6527:     -0.6267:      0.0000:    YES   
*:           1968:CCOC(=O)C=CC                                                                                                                                                                                                                         :      1.3620:      3.7170:      5.3522:     -1.6352:      0.0000:    YES   
*:           1976:OC[CH]1CCC=CO1                                                                                                                                                                                                                       :      0.8737:      6.5930:      4.8124:      1.7806:      0.0000:    YES   
*:           1977:CCC(=O)C(=O)CC                                                                                                                                                                                                                       :      1.7561:      6.4580:      5.7879:      0.6701:      0.0000:    YES   
*:           1980:CCC=CCC(O)=O                                                                                                                                                                                                                         :      2.5097:      5.8240:      6.6210:     -0.7970:      0.0000:    YES   
*:           1981:CCCC(=O)C(C)=O                                                                                                                                                                                                                       :      0.9538:      6.4580:      4.9010:      1.5570:      0.0000:    YES   
*:           1993:OC(=O)C1CCOCC1                                                                                                                                                                                                                       :      1.8398:      9.0790:      5.8805:      3.1985:      0.0000:    YES   
*:           1999:CC1(C)COC(=O)[CH]1O                                                                                                                                                                                                                  :      2.4153:      4.5500:      6.5167:     -1.9667:      0.0000:    YES   
*:           2017:CCC(C)(C(O)=O)C(O)=O                                                                                                                                                                                                                 :      6.0903:     11.0210:     10.5795:      0.4415:      0.0000:    YES   
*:           2018:CC(C)C(C(O)=O)C(O)=O                                                                                                                                                                                                                 :      5.9176:     11.0210:     10.3886:      0.6324:      0.0000:    YES   
*:           2022:C[CH](CCC(O)=O)C(O)=O                                                                                                                                                                                                                :      5.8379:     11.0210:     10.3004:      0.7206:      0.0000:    YES   
*:           2024:CCOC(=O)C(=O)OCC                                                                                                                                                                                                                     :      3.9118:      5.3620:      8.1711:     -2.8091:      0.0000:    YES   
*:           2025:CC(OC(C)=O)OC(C)=O                                                                                                                                                                                                                   :      4.0260:      6.2560:      8.2974:     -2.0414:      0.0000:    YES   
*:           2028:C1COC2OCCOC2O1                                                                                                                                                                                                                       :      3.2520:      8.7470:      7.4417:      1.3053:      0.0000:    YES   
*:           2032:C[CH]([CH](C)C(O)=O)C(O)=O                                                                                                                                                                                                           :      5.8139:     11.0210:     10.2740:      0.7470:      0.0000:    YES   
*:           2037:OC(=O)CCSSCCC(O)=O                                                                                                                                                                                                                   :      5.4433:     12.9280:      9.8642:      3.0638:      0.0000:    YES   
*:           2043:OC[CH]1C[C](O)(CO)C(=O)O1                                                                                                                                                                                                            :      6.7359:      7.4240:     11.2932:     -3.8692:      0.0000:    YES   
*:           2052:OC(=O)CCS(=O)(=O)CCC(O)=O                                                                                                                                                                                                            :      7.4819:     15.2160:     12.1180:      3.0980:      0.0000:    YES   
*:           2058:O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O                                                                                                                                                                                             :     15.1251:     12.5090:     20.5678:     -8.0588:      0.0001:    YES   
*:           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   
*:           2063:CC(C)(C)CC#N                                                                                                                                                                                                                         :      1.1442:      4.0230:      5.1115:     -1.0885:      0.0001:    YES   
*:           2077:OC[CH](C=C)N1CC1                                                                                                                                                                                                                     :      1.6847:      8.9870:      5.7090:      3.2780:      0.0000:    YES   
*:           2085:C[CH](O)C(=O)NCC=C                                                                                                                                                                                                                   :      5.6627:      8.1750:     10.1068:     -1.9318:      0.0000:    YES   
*:           2093:N[CH]1CC[CH](C1)C(O)=O                                                                                                                                                                                                               :      3.3496:     10.1120:      7.5496:      2.5624:      0.0000:    YES   
*:           2098:CC(C)N1CCOC1=O                                                                                                                                                                                                                       :      2.4742:      6.8300:      6.5819:      0.2481:      0.0000:    YES   
*:           2112:CC(=O)NC(C)(C)C(O)=O                                                                                                                                                                                                                 :      6.0974:     11.1920:     10.5874:      0.6046:      0.0000:    YES   
*:           2113:CC(=O)N(CCO)C(C)=O                                                                                                                                                                                                                   :      4.6426:     11.2130:      8.9790:      2.2340:      0.0000:    YES   
*:           2116:CC(C)(S)[CH](NC=O)C(O)=O                                                                                                                                                                                                             :      6.0497:     12.3830:     10.5346:      1.8484:      0.0000:    YES   
*:           2118:CN(C)COC(=S)SCC(O)=O                                                                                                                                                                                                                 :      4.7411:     12.3630:      9.0879:      3.2751:      0.0000:    YES   
*:           2119:CCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                                  :      8.5235:     11.9710:     13.2695:     -1.2985:      0.0000:    YES   
*:           2123:N[CH](CCC(O)=O)CC(O)=O                                                                                                                                                                                                               :      7.3530:     15.0090:     11.9755:      3.0335:      0.0000:    YES   
*:           2124:COC(=O)CC[CH](N)C(O)=O                                                                                                                                                                                                               :      6.0697:     11.3260:     10.5568:      0.7692:      0.0000:    YES   
*:           2133:OC(=O)CCNCCC(O)=O                                                                                                                                                                                                                    :      7.1702:     14.7900:     11.7734:      3.0166:      0.0000:    YES   
*:           2134:N[CH](CCCC(O)=O)C(O)=O                                                                                                                                                                                                               :      7.3530:     13.7080:     11.9755:      1.7325:      0.0000:    YES   
*:           2138:CC(C)(CCO[N+]([O-])=O)C(O)=O                                                                                                                                                                                                         :      5.4700:      8.3390:      9.8937:     -1.5547:      0.0000:    YES   
*:           2143:CC(=C)CNC(C)=S                                                                                                                                                                                                                       :      1.4227:      4.5360:      5.4194:     -0.8834:      0.0000:    YES   
*:           2148:NC(=O)NN=C1CCCC1                                                                                                                                                                                                                     :      5.2009:      8.8730:      9.5963:     -0.7233:      0.0000:    YES   
*:           2150:NCC(=O)NCC(=O)NCC(O)=O                                                                                                                                                                                                               :     11.7334:     16.1030:     16.8182:     -0.7152:      0.0000:    YES   
*:           2155:CC(C)C1=NC(=NC(=N1)N)N                                                                                                                                                                                                               :      7.1439:      8.9830:     11.7443:     -2.7613:      0.0000:    YES   
*:           2156:C1CCN(CC1)C2=NN=NN2                                                                                                                                                                                                                  :      6.3703:      8.0000:     10.8891:     -2.8891:      0.0001:    YES   
*:           2160:CN1C(=O)N[CH](NC(N)=O)[CH](N)C1=O                                                                                                                                                                                                    :     13.7079:     20.9910:     19.0010:      1.9900:      0.0001:    YES   
*:           2161:CC(C)CC=C                                                                                                                                                                                                                            :     -0.5506:      0.4450:      3.2378:     -2.7928:      0.0000:    YES   
*:           2162:CC=CC(C)C                                                                                                                                                                                                                            :     -0.5506:      0.3740:      3.2378:     -2.8638:      0.0000:    YES   
*:           2163:CC1CCCC1                                                                                                                                                                                                                             :     -0.7773:      0.5930:      2.9872:     -2.3942:      0.0000:    YES   
*:           2167:CCN(CC)CC#N                                                                                                                                                                                                                          :      3.5774:      7.5730:      7.8014:     -0.2284:      0.0001:    YES   
*:           2169:CCCNCCC#N                                                                                                                                                                                                                            :      4.0014:      7.7930:      8.2702:     -0.4772:      0.0001:    YES   
*:           2171:CC(=O)N1CCNCC1                                                                                                                                                                                                                       :      5.0158:     11.1470:      9.3916:      1.7554:      0.0000:    YES   
*:           2172:CCC(=O)NN=C(C)C                                                                                                                                                                                                                      :      3.2677:      7.1550:      7.4591:     -0.3041:      0.0000:    YES   
*:           2177:CC(NC(C)=O)NC(C)=O                                                                                                                                                                                                                   :      5.9902:      8.2640:     10.4689:     -2.2049:      0.0000:    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   
*:           2198:CCOC(=O)N(C(C)C)[N+]([O-])=O                                                                                                                                                                                                         :      4.1365:      7.4080:      8.4195:     -1.0115:      0.0000:    YES   
*:           2200:COC(=O)NCCNC(=O)OC                                                                                                                                                                                                                   :      9.3722:      9.6660:     14.2077:     -4.5417:      0.0000:    YES   
*:           2206:CC(CC[CH](O)CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                            :      5.9734:     12.8760:     10.4503:      2.4257:      0.0001:    YES   
*:           2211:CN1CCN(CC1)C(S)=S                                                                                                                                                                                                                    :      3.1819:      6.9470:      7.3642:     -0.4172:      0.0001:    YES   
*:           2213:C[CH]1CNCCN1C(S)=S                                                                                                                                                                                                                   :      3.3625:      7.1660:      7.5638:     -0.3978:      0.0001:    YES   
*:           2220:CN(C)C(=S)SSSSC(=S)N(C)C                                                                                                                                                                                                             :      2.6049:      4.1950:      6.7264:     -2.5314:      0.0001:    YES   
*:           2221:CCC1=NN=C(CC)N1N                                                                                                                                                                                                                     :      4.1473:      8.3510:      8.4315:     -0.0805:      0.0000:    YES   
*:           2222:C1N2CN3CN1CN(C2)C3                                                                                                                                                                                                                   :      9.1779:      0.7880:     13.9930:    -13.2050:      0.0001:    YES   
*:           2224:C[CH]1C[CH](NC(N)=O)NC(=O)N1                                                                                                                                                                                                         :     10.3084:     17.5270:     15.2428:      2.2842:      0.0001:    YES   
*:           2227:CC(=O)C(C)(C)C                                                                                                                                                                                                                       :      0.5482:      3.9360:      4.4525:     -0.5165:      0.0000:    YES   
*:           2229:CC(C)CC(C)=O                                                                                                                                                                                                                         :     -0.3684:      3.9360:      3.4393:      0.4967:      0.0000:    YES   
*:           2232:CC(C)COC=C                                                                                                                                                                                                                           :      0.0398:      1.8730:      3.8905:     -2.0175:      0.0000:    YES   
*:           2233:C[CH]1CC[CH](C)O1                                                                                                                                                                                                                    :      0.6097:      3.8270:      4.5206:     -0.6936:      0.0000:    YES   
*:           2242:C[CH]1CSC[CH](C)O1                                                                                                                                                                                                                   :      1.6539:      5.0230:      5.6749:     -0.6519:      0.0000:    YES   
*:           2244:CCSCCOC=C                                                                                                                                                                                                                            :      1.1424:      3.9670:      5.1094:     -1.1424:      0.0000:    YES   
*:           2252:O[CH](CC=C([CH](O)S(O)(=O)=O)[CH](O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                            :     20.9576:     28.1130:     27.0158:      1.0972:      0.0001:    YES   
*:           2253:CCC1(C)OCCO1                                                                                                                                                                                                                         :      1.5817:      4.2820:      5.5951:     -1.3131:      0.0000:    YES   
*:           2259:CC(C)(C)CC(O)=O                                                                                                                                                                                                                      :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2275:CCC(C)(C)C(O)=O                                                                                                                                                                                                                      :      2.2862:      5.7700:      6.3740:     -0.6040:      0.0000:    YES   
*:           2278:CCOC(C)=CCO                                                                                                                                                                                                                          :      0.8899:      6.1660:      4.8303:      1.3357:      0.0000:    YES   
*:           2279:O[CH]1CCC[CH](O)C1                                                                                                                                                                                                                   :      2.3478:      6.7470:      6.4420:      0.3050:      0.0000:    YES   
*:           2296:CC1OC(C)OC(C)O1                                                                                                                                                                                                                      :      3.1398:      6.3370:      7.3177:     -0.9807:      0.0000:    YES   
*:           2301:CO[CH](C)CCOC=O                                                                                                                                                                                                                      :      1.6204:      5.1820:      5.6380:     -0.4560:      0.0000:    YES   
*:           2307:CCC(=O)C(OC)OC                                                                                                                                                                                                                       :      3.5646:      6.4950:      7.7873:     -1.2923:      0.0000:    YES   
*:           2308:COC(=O)CCSCCO                                                                                                                                                                                                                        :      2.8899:      9.9170:      7.0414:      2.8756:      0.0000:    YES   
*:           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   
*:           2325:CC(C)COC(=O)CS(O)(=O)=O                                                                                                                                                                                                              :      5.9870:     10.1540:     10.4653:     -0.3113:      0.0000:    YES   
*:           2339:CS(=O)(=O)OCCOC(=O)COS(C)(=O)=O                                                                                                                                                                                                      :      8.4511:     11.3060:     13.1895:     -1.8835:      0.0001:    YES   
*:           2340:CC(C)CSC(C)=S                                                                                                                                                                                                                        :     -0.8125:      2.8070:      2.9483:     -0.1413:      0.0000:    YES   
*:           2349:CCN(CC)C(C)=O                                                                                                                                                                                                                        :      2.1790:      7.0220:      6.2555:      0.7665:      0.0000:    YES   
*:           2357:CC(=NO)C(C)(C)C                                                                                                                                                                                                                      :      2.1579:      4.7380:      6.2322:     -1.4942:      0.0001:    YES   
*:           2372:CCN(CC)COC(S)=S                                                                                                                                                                                                                      :      1.2860:      6.4660:      5.2682:      1.1978:      0.0000:    YES   
*:           2376:CN(C)CCOC(C)=O                                                                                                                                                                                                                       :      2.7694:      6.9390:      6.9081:      0.0309:      0.0000:    YES   
*:           2382:CCN(CC)CC(O)=O                                                                                                                                                                                                                       :      4.7194:      8.0200:      9.0639:     -1.0439:      0.0000:    YES   
*:           2388:CCC[C](C)(N)C(O)=O                                                                                                                                                                                                                   :      4.2093:      8.4570:      8.5001:     -0.0431:      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   
*:           2404:CC(C)C[CH](N)C(O)=O                                                                                                                                                                                                                  :      4.1572:      8.4570:      8.4424:      0.0146:      0.0000:    YES   
*:           2406:CCSCC[CH](N)C(O)=O                                                                                                                                                                                                                   :      5.2598:     10.5510:      9.6614:      0.8896:      0.0000:    YES   
*:           2414:CC[CH](O)C(C)(C)[N+]([O-])=O                                                                                                                                                                                                         :      2.6170:      8.1970:      6.7396:      1.4574:      0.0000:    YES   
*:           2427:N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                                                  :      9.4492:     15.2640:     14.2929:      0.9711:      0.0001:    YES   
*:           2429:C[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                                                                                    :     11.1641:     13.4870:     16.1888:     -2.7018:      0.0001:    YES   
*:           2436:OC[CH](O)[CH](O)[CH](O)[CH](O)C=NO                                                                                                                                                                                                   :     11.9271:     14.9240:     17.0324:     -2.1084:      0.0001:    YES   
*:           2444:CC(C)C(C)=NNC(N)=O                                                                                                                                                                                                                   :      5.0415:      8.5190:      9.4201:     -0.9011:      0.0000:    YES   
*:           2450:CCOC(=O)NCCSC(N)=N                                                                                                                                                                                                                   :      7.3127:     14.2980:     11.9309:      2.3671:      0.0000:    YES   
*:           2460:CC(=O)OCCCN(N=O)C(=N)NN(O)O                                                                                                                                                                                                          :     15.8614:     21.3500:     21.3818:     -0.0318:      0.0001:    YES   
*:           2464:C[CH]1CN[CH](C)CN1                                                                                                                                                                                                                   :      3.4172:      8.4110:      7.6243:      0.7867:      0.0000:    YES   
*:           2467:NC1CCC(N)CC1                                                                                                                                                                                                                         :      3.2268:      8.8480:      7.4138:      1.4342:      0.0000:    YES   
*:           2469:N[CH]1CCCC[CH]1N                                                                                                                                                                                                                     :      1.2506:      8.8480:      5.2291:      3.6189:      0.0000:    YES   
*:           2483:CCN(CC)CC(N)=O                                                                                                                                                                                                                       :      4.3609:      9.7100:      8.6677:      1.0423:      0.0000:    YES   
*:           2484:CC[CH](C)[CH](NN)C(O)=O                                                                                                                                                                                                              :      5.9309:     10.8360:     10.4033:      0.4327:      0.0000:    YES   
*:           2487:C[CH](C(=O)NN)C(C)(C)O                                                                                                                                                                                                               :      6.0106:     14.2750:     10.4914:      3.7836:      0.0000:    YES   
*:           2493:N[CH](C=NO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                   :     11.7042:     17.4740:     16.7859:      0.6881:      0.0001:    YES   
*:           2494:NNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                :     14.9409:     16.3930:     20.3641:     -3.9711:      0.0001:    YES   
*:           2496:CCCCCSC(N)=N                                                                                                                                                                                                                         :      2.9112:      8.1230:      7.0649:      1.0581:      0.0000:    YES   
*:           2498:CN(C)CSC(=S)N(C)C                                                                                                                                                                                                                    :      3.7920:      4.5670:      8.0387:     -3.4717:      0.0000:    YES   
*:           2499:C1CNC2NCCNC2N1                                                                                                                                                                                                                       :      9.1275:     11.3050:     13.9372:     -2.6322:      0.0000:    YES   
*:           2502:NNC(=O)CCCCC(=O)NN                                                                                                                                                                                                                   :      8.6302:     15.9590:     13.3875:      2.5715:      0.0000:    YES   
*:           2503:N[CH](CCCNC(N)=N)C(O)=O                                                                                                                                                                                                              :      9.7671:     17.7380:     14.6443:      3.0937:      0.0000:    YES   
*:           2508:CN(N=O)S(=O)(=O)CCCCS(=O)(=O)N(C)N=O                                                                                                                                                                                                 :     13.0695:     10.9790:     18.2952:     -7.3162:      0.0001:    YES   
*:           2511:CNC(=N)SCCSC(=N)NC                                                                                                                                                                                                                   :      8.5043:     15.2920:     13.2483:      2.0437:      0.0001:    YES   
*:           2513:CCOC(C)(C)C                                                                                                                                                                                                                          :     -0.1252:      2.5720:      3.7080:     -1.1360:      0.0000:    YES   
*:           2532:C[CH](O)C[CH](C)CO                                                                                                                                                                                                                   :      2.1387:      6.3910:      6.2109:      0.1801:      0.0000:    YES   
*:           2533:CC(C)(O)C(C)(C)O                                                                                                                                                                                                                     :      3.6186:      6.3910:      7.8470:     -1.4560:      0.0000:    YES   
*:           2540:C[CH](O)COC[CH](C)O                                                                                                                                                                                                                  :      3.7040:      8.4460:      7.9414:      0.5046:      0.0000:    YES   
*:           2542:CC(C)OC[CH](O)CO                                                                                                                                                                                                                     :      3.8422:      8.4460:      8.0942:      0.3518:      0.0000:    YES   
*:           2543:OCC[S+](CCO)CCO                                                                                                                                                                                                                      :      3.3221:      9.7620:      7.5192:      2.2428:      0.0001:    YES   
*:           2548:CS(=O)(=O)SCCCCSS(C)(=O)=O                                                                                                                                                                                                           :      5.5422:      8.5300:      9.9736:     -1.4436:      0.0001:    YES   
*:           2551:OC[CH](O)COC[CH](O)CO                                                                                                                                                                                                                :      6.0324:     11.3200:     10.5156:      0.8044:      0.0000:    YES   
*:           2556:CS(=O)(=O)OCCCCOS(C)(=O)=O                                                                                                                                                                                                           :      6.5970:      9.2870:     11.1397:     -1.8527:      0.0001:    YES   
*:           2571:CCCNCCC                                                                                                                                                                                                                              :      2.1416:      4.2870:      6.2141:     -1.9271:      0.0000:    YES   
*:           2574:CN(C)C(C)(C)C                                                                                                                                                                                                                        :      1.7734:      4.0690:      5.8070:     -1.7380:      0.0000:    YES   
*:           2575:CC[N+]1(CC)CC1                                                                                                                                                                                                                       :      5.7889:     12.6880:     10.2463:      2.4417:      0.0000:    YES   
*:           2577:CC(C)OCCCN                                                                                                                                                                                                                           :      2.6162:      6.5610:      6.7388:     -0.1778:      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   
*:           2587:C[CH](CCO)N(C)C                                                                                                                                                                                                                      :      2.7207:      8.5060:      6.8544:      1.6516:      0.0000:    YES   
*:           2593:CC(C)N(C)CCO                                                                                                                                                                                                                         :      2.0566:      8.5060:      6.1202:      2.3858:      0.0000:    YES   
*:           2605:N[CH](CO)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                     :     10.4247:     14.6900:     15.3714:     -0.6814:      0.0001:    YES   
*:           2606:NC[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                     :     11.7653:     14.6900:     16.8534:     -2.1634:      0.0001:    YES   
*:           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   
*:           2621:NCCOCCOCCN                                                                                                                                                                                                                           :      4.1706:     12.6020:      8.4573:      4.1447:      0.0000:    YES   
*:           2627:CS(=O)(=O)NCCCCNS(C)(=O)=O                                                                                                                                                                                                           :      7.4590:      9.1650:     12.0927:     -2.9277:      0.0001:    YES   
*:           2631:ON(O)NC(=N)NCCN1CCN=C1NN(O)O                                                                                                                                                                                                         :     22.4751:     34.5470:     28.6935:      5.8535:      0.0001:    YES   
*:           2640:[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                :      3.6747:      7.0760:      7.9090:     -0.8330:      0.0001:    YES   
*:           2642:OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                               :      4.1481:      7.5590:      8.4323:     -0.8733:      0.0001:    YES   
*:           2644:[O-][N+](=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                               :      5.3095:      7.8630:      9.7163:     -1.8533:      0.0001:    YES   
*:           2645:OC1=CC=C(C(=C1[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                                            :      6.7171:      8.0420:     11.2725:     -3.2305:      0.0001:    YES   
*:           2652:[O-][N+](=O)C1=CC2=C(NN=N2)C=C1                                                                                                                                                                                                      :      5.9875:      9.2370:     10.4659:     -1.2289:      0.0001:    YES   
*:           2662:OC1=CC(=O)C(=CC1=O)O                                                                                                                                                                                                                 :      5.7458:      5.7280:     10.1986:     -4.4706:      0.0000:    YES   
*:           2663:OC(=O)C1=COC(=O)C=C1                                                                                                                                                                                                                 :      3.9275:      8.8420:      8.1885:      0.6535:      0.0000:    YES   
*:           2666:OC(=O)C1=CC=C(O1)C(O)=O                                                                                                                                                                                                              :      7.2490:     11.6620:     11.8605:     -0.1985:      0.0000:    YES   
*:           2667:OC1=C(O)C(=O)C(=C(O)C1=O)O                                                                                                                                                                                                           :     10.7095:     -0.4560:     15.6862:    -16.1422:      0.0000:    YES   
*:           2668:O=CC1=CC=CC=N1                                                                                                                                                                                                                       :      1.0086:      7.7540:      4.9616:      2.7924:      0.0000:    YES   
*:           2672:OC(=O)C1=CC=CC=N1                                                                                                                                                                                                                    :      2.6026:      9.8480:      6.7238:      3.1242:      0.0000:    YES   
*:           2673:OC(=O)C1=CC=NC=C1                                                                                                                                                                                                                    :      3.5337:      9.8480:      7.7531:      2.0949:      0.0000:    YES   
*:           2683:OC1=CC(=C(C=C1)N=O)O                                                                                                                                                                                                                 :      5.3580:     12.2150:      9.7700:      2.4450:      0.0000:    YES   
*:           2697:COC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                       :      5.0633:      6.8630:      9.4441:     -2.5811:      0.0000:    YES   
*:           2707:OC1=C2N=CNC2=CC=N1                                                                                                                                                                                                                   :      5.7400:     13.3020:     10.1923:      3.1097:      0.0000:    YES   
*:           2708:OC1=C2C=CNC2=NC(=N1)S                                                                                                                                                                                                                :      7.2775:     12.7260:     11.8920:      0.8340:      0.0001:    YES   
*:           2718:COC(=O)C1=C(C(=NC(=N1)O)O)[N+]([O-])=O                                                                                                                                                                                               :     10.1895:     14.5950:     15.1113:     -0.5163:      0.0001:    YES   
*:           2720:NC1=C(C#N)C(=NN1)CC#N                                                                                                                                                                                                                :      8.7833:     14.2390:     13.5567:      0.6823:      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   
*:           2763:CC(=O)C1=C(O)N=C(O)N=C1                                                                                                                                                                                                              :      8.1842:     13.1400:     12.8944:      0.2456:      0.0000:    YES   
*:           2765:CC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                              :      7.8665:     16.2400:     12.5432:      3.6968:      0.0000:    YES   
*:           2773:OC(=O)CC1=C(NC=N1)C(O)=O                                                                                                                                                                                                             :      8.3244:     15.2080:     13.0494:      2.1586:      0.0000:    YES   
*:           2774:COC1=C(C=[N+]([O-])C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      2.7403:     13.7830:      6.8760:      6.9070:      0.0001:    YES   
*:           2777:NS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      3.9949:      8.7770:      8.2630:      0.5140:      0.0001:    YES   
*:           2781:NC1=CC=C(C=C1[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                                                 :      8.7200:     13.1150:     13.4867:     -0.3717:      0.0001:    YES   
*:           2789:CC1=NC2=CN=CN=C2N1                                                                                                                                                                                                                   :      6.1579:      9.6600:     10.6543:     -0.9943:      0.0000:    YES   
*:           2794:COC1=C2C=NNC2=NC=N1                                                                                                                                                                                                                  :      6.5017:      9.9790:     11.0344:     -1.0554:      0.0001:    YES   
*:           2799:COC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                  :      6.7482:      9.9710:     11.3069:     -1.3359:      0.0001:    YES   
*:           2803:CN1N=CC2=C(O)N=C(S)N=C12                                                                                                                                                                                                             :      7.4128:     11.7880:     12.0416:     -0.2536:      0.0001:    YES   
*:           2815:CN1C=NC2=C(O)N=C(O)N=C12                                                                                                                                                                                                             :     10.8794:     16.3380:     15.8740:      0.4640:      0.0001:    YES   
*:           2817:CN1C=NC2=C(O)N=NC(=C12)O                                                                                                                                                                                                             :     10.9324:     16.3460:     15.9326:      0.4134:      0.0001:    YES   
*:           2824:CSC1=NC2=C(O)N=C(O)N=C2N1                                                                                                                                                                                                            :     11.4347:     19.2030:     16.4880:      2.7150:      0.0001:    YES   
*:           2830:NC(=S)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                    :      6.8305:      9.8730:     11.3979:     -1.5249:      0.0001:    YES   
*:           2831:NC(=O)NN=CC1=CC=C(S1)[N+]([O-])=O                                                                                                                                                                                                    :      7.8121:     12.7720:     12.4831:      0.2889:      0.0001:    YES   
*:           2839:CN1N=CC2=C(S)N=CN=C12                                                                                                                                                                                                                :      5.2965:      7.8040:      9.7019:     -1.8979:      0.0001:    YES   
*:           2842:CSC1=C2C=NNC2=NC=N1                                                                                                                                                                                                                  :      6.9555:      9.6560:     11.5361:     -1.8801:      0.0001:    YES   
*:           2843:CNC1=C2N=CSC2=NC=N1                                                                                                                                                                                                                  :      7.2021:     12.8040:     11.8086:      0.9954:      0.0001:    YES   
*:           2845:CN1C=NC2=NC=NC(=C12)S                                                                                                                                                                                                                :      7.1492:      7.7960:     11.7502:     -3.9542:      0.0001:    YES   
*:           2848:CC1=NC2=C(N)N=CN=C2S1                                                                                                                                                                                                                :      6.9760:     13.1020:     11.5587:      1.5433:      0.0001:    YES   
*:           2850:CSC1=NC2=CN=CN=C2N1                                                                                                                                                                                                                  :      7.2021:     11.2370:     11.8086:     -0.5716:      0.0001:    YES   
*:           2855:CSC1=C2N=CNC2=C(S)N=N1                                                                                                                                                                                                               :      6.7829:      9.0780:     11.3452:     -2.2672:      0.0001:    YES   
*:           2856:CSC1=NC(=C2NC(=S)NC2=N1)S                                                                                                                                                                                                            :      7.8063:      9.2960:     12.4766:     -3.1806:      0.0001:    YES   
*:           2865:CC1=C(O)C(=O)C=C1                                                                                                                                                                                                                    :      3.7923:      4.8730:      8.0390:     -3.1660:      0.0000:    YES   
*:           2869:OC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                   :      5.9350:     14.2170:     10.4079:      3.8091:      0.0000:    YES   
*:           2870:OC1=CC(=C(O)C=C1)O                                                                                                                                                                                                                   :      5.8479:     14.2170:     10.3115:      3.9055:      0.0000:    YES   
*:           2877:OCC1=CC=C(O1)C=O                                                                                                                                                                                                                     :      3.4162:      9.2670:      7.6233:      1.6437:      0.0000:    YES   
*:           2881:OC(=O)C=CC=CC(O)=O                                                                                                                                                                                                                   :      4.8157:     11.7670:      9.1705:      2.5965:      0.0000:    YES   
*:           2882:OCC1=CC=C(O1)C(O)=O                                                                                                                                                                                                                  :      5.9852:     11.3600:     10.4634:      0.8966:      0.0000:    YES   
*:           2890:OC(=O)[CH]1CC1(C(O)=O)C(O)=O                                                                                                                                                                                                         :      8.4743:     16.6290:     13.2152:      3.4138:      0.0000:    YES   
*:           2891:OC(=O)CC(=CC(O)=O)C(O)=O                                                                                                                                                                                                             :      8.3692:     16.8010:     13.0990:      3.7020:      0.0000:    YES   
*:           2899:CC1=CC=CN=C1                                                                                                                                                                                                                         :      1.5069:      5.1090:      5.5124:     -0.4034:      0.0000:    YES   
*:           2900:CC1=CC=NC=C1                                                                                                                                                                                                                         :      1.5069:      5.1090:      5.5124:     -0.4034:      0.0000:    YES   
*:           2906:CN1C=CC=CC1=O                                                                                                                                                                                                                        :      2.8664:      7.6040:      7.0154:      0.5886:      0.0000:    YES   
*:           2912:CC1=CC=C(O)C=N1                                                                                                                                                                                                                      :      3.0577:      9.0920:      7.2269:      1.8651:      0.0000:    YES   
*:           2915:OCC1=CC=NC=C1                                                                                                                                                                                                                        :      2.2699:      9.5450:      6.3560:      3.1890:      0.0000:    YES   
*:           2919:NC1=C(O)C=CC=C1O                                                                                                                                                                                                                     :      6.0131:     13.6860:     10.4942:      3.1918:      0.0000:    YES   
*:           2926:NC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                   :      7.0526:     13.6860:     11.6434:      2.0426:      0.0000:    YES   
*:           2931:OC(=O)CN1C=CC=C1                                                                                                                                                                                                                     :      3.7899:      8.8420:      8.0364:      0.8056:      0.0000:    YES   
*:           2935:C=CCOC(=O)OCC#N                                                                                                                                                                                                                      :      4.7871:      2.6520:      9.1388:     -6.4868:      0.0001:    YES   
*:           2942:OC(=O)CCC(=O)CSC#N                                                                                                                                                                                                                   :      5.4231:     12.5360:      9.8420:      2.6940:      0.0001:    YES   
*:           2943:NS(=O)(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                             :      5.0361:     10.3580:      9.4140:      0.9440:      0.0001:    YES   
*:           2947:OC(=O)C1CC(=O)NC(=O)C1                                                                                                                                                                                                               :      6.3244:     12.6020:     10.8384:      1.7636:      0.0000:    YES   
*:           2948:CCOC(=O)C1=C(O)ON=C1                                                                                                                                                                                                                 :      6.9482:     10.2970:     11.5280:     -1.2310:      0.0001:    YES   
*:           2950:NC1=C(O)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                          :      9.6706:     16.0340:     14.5376:      1.4964:      0.0000:    YES   
*:           2951:O[CH](C1=CC=NC=C1)S(O)(=O)=O                                                                                                                                                                                                         :      8.0017:     16.3120:     12.6927:      3.6193:      0.0000:    YES   
*:           2952:O[CH](C1=CC=CC=N1)S(O)(=O)=O                                                                                                                                                                                                         :      7.0706:     16.3120:     11.6633:      4.6487:      0.0001:    YES   
*:           2953:NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                                 :     12.3756:     18.3820:     17.5282:      0.8538:      0.0001:    YES   
*:           2954:NC1=C(S)C=CC=C1                                                                                                                                                                                                                      :      2.1530:      6.7330:      6.2267:      0.5063:      0.0000:    YES   
*:           2956:CSC1=CC=CC=N1                                                                                                                                                                                                                        :      1.6200:      5.0970:      5.6374:     -0.5404:      0.0000:    YES   
*:           2962:ONC(=N)C1=CC=CN=C1                                                                                                                                                                                                                   :      6.1255:     13.3180:     10.6184:      2.6996:      0.0001:    YES   
*:           2975:NC1=CC=C(C=C1N)[N+]([O-])=O                                                                                                                                                                                                          :      5.1584:     11.5770:      9.5493:      2.0277:      0.0001:    YES   
*:           2983:CC(=O)C1=CC(=NC(=N1)N)O                                                                                                                                                                                                              :      7.5081:     12.1590:     12.1469:      0.0121:      0.0000:    YES   
*:           2986:NC(=O)CC1=NC(=CC(=N1)O)O                                                                                                                                                                                                             :      9.7472:     20.2760:     14.6223:      5.6537:      0.0000:    YES   
*:           2987:NNC(=O)C1=C(O)C=C(O)N=C1                                                                                                                                                                                                             :     10.9887:     18.7830:     15.9948:      2.7882:      0.0000:    YES   
*:           2993:CC1=CC(=O)N(NC(N)=O)C1=O                                                                                                                                                                                                             :     10.2509:     17.5580:     15.1792:      2.3788:      0.0000:    YES   
*:           3000:NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      5.7341:     11.1570:     10.1857:      0.9713:      0.0001:    YES   
*:           3001:CN1C=NC(=C1SCC(O)=O)[N+]([O-])=O                                                                                                                                                                                                     :      9.0369:     13.1640:     13.8371:     -0.6731:      0.0001:    YES   
*:           3002:NC(=N)SC1=CC=CC=N1                                                                                                                                                                                                                   :      4.1043:     10.6070:      8.3839:      2.2231:      0.0000:    YES   
*:           3006:CC1=NC(=C2C=NNC2=N1)N                                                                                                                                                                                                                :      7.9655:     13.1190:     12.6526:      0.4664:      0.0001:    YES   
*:           3007:CC1=NNC2=C1N=CN=C2N                                                                                                                                                                                                                  :      7.2698:     13.1190:     11.8835:      1.2355:      0.0001:    YES   
*:           3009:CN1C=NC2=C(N)N=CN=C12                                                                                                                                                                                                                :      8.4046:     11.8240:     13.1381:     -1.3141:      0.0001:    YES   
*:           3010:CN1C=NC2=NC=NC(=C12)N                                                                                                                                                                                                                :      8.5932:     11.8240:     13.3465:     -1.5225:      0.0001:    YES   
*:           3028:CN1C(=N)NC2=C(N=CN2)C1=O                                                                                                                                                                                                             :     10.0914:     16.2400:     15.0028:      1.2372:      0.0001:    YES   
*:           3030:CS(=O)(=O)C1=NC(=C2N=CNC2=N1)N                                                                                                                                                                                                       :     11.4367:     15.1990:     16.4902:     -1.2912:      0.0001:    YES   
*:           3033:CSC1=NC(=C2N=CNC2=N1)N                                                                                                                                                                                                               :      9.2562:     13.0990:     14.0795:     -0.9805:      0.0001:    YES   
*:           3037:CSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                               :      9.2562:      9.5500:     14.0795:     -4.5295:      0.0001:    YES   
*:           3047:CC1=CC=C(N)N=C1                                                                                                                                                                                                                      :      3.2647:      8.5610:      7.4558:      1.1052:      0.0000:    YES   
*:           3049:NC1=CC(=CC=C1)N                                                                                                                                                                                                                      :      4.2607:      9.1720:      8.5568:      0.6152:      0.0000:    YES   
*:           3051:NC1=C(N)C=CC=C1                                                                                                                                                                                                                      :      4.3300:      9.1720:      8.6335:      0.5385:      0.0000:    YES   
*:           3058:CC1=CC(=NC(=N1)O)C                                                                                                                                                                                                                   :      4.8647:      9.4320:      9.2246:      0.2074:      0.0000:    YES   
*:           3060:C[C]1(CCC(=O)N1)C#N                                                                                                                                                                                                                  :      4.2610:     11.1010:      8.5572:      2.5438:      0.0001:    YES   
*:           3064:CC1=NC(=C(S1)C(N)=O)C                                                                                                                                                                                                                :      5.5003:     11.7170:      9.9273:      1.7897:      0.0000:    YES   
*:           3073:COC1=NC(=O)N(C)C=C1                                                                                                                                                                                                                  :      5.2051:      7.9210:      9.6009:     -1.6799:      0.0000:    YES   
*:           3075:CN1C=C(C)C(=O)NC1=O                                                                                                                                                                                                                  :      6.3399:      9.5260:     10.8554:     -1.3294:      0.0000:    YES   
*:           3087:NC1=C(C=CC=C1)S(N)(=O)=O                                                                                                                                                                                                             :      6.7431:      9.8270:     11.3012:     -1.4742:      0.0000:    YES   
*:           3088:CCOC(=O)C1=CSC(=N)N1                                                                                                                                                                                                                 :      5.4053:      9.3850:      9.8222:     -0.4372:      0.0000:    YES   
*:           3089:CC1=C(CO)C(=NC(=N1)O)O                                                                                                                                                                                                               :      8.1096:     17.8510:     12.8120:      5.0390:      0.0000:    YES   
*:           3092:CC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                               :      7.7077:     11.5930:     12.3677:     -0.7747:      0.0000:    YES   
*:           3094:CCC1C(=O)NC(=O)NC1=O                                                                                                                                                                                                                 :      7.9483:     12.6880:     12.6337:      0.0543:      0.0000:    YES   
*:           3101:NC1=CC(=C(C=C1)S(O)(=O)=O)N                                                                                                                                                                                                          :      9.4476:     15.5030:     14.2912:      1.2118:      0.0000:    YES   
*:           3104:NNC1=C(C=CC=C1)S(O)(=O)=O                                                                                                                                                                                                            :      8.8407:     14.4290:     13.6202:      0.8088:      0.0000:    YES   
*:           3110:CCS(=O)(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                         :      9.8275:     15.4230:     14.7111:      0.7119:      0.0001:    YES   
*:           3115:N#CCCSCCC#N                                                                                                                                                                                                                          :      3.9924:      9.6230:      8.2602:      1.3628:      0.0001:    YES   
*:           3117:CC(C)=C1NC(=S)NC1=S                                                                                                                                                                                                                  :      2.5818:      5.9630:      6.7008:     -0.7378:      0.0001:    YES   
*:           3123:O=NN(CCC#N)CCC#N                                                                                                                                                                                                                     :      6.5439:     12.2050:     11.0810:      1.1240:      0.0001:    YES   
*:           3131:NNC(=O)C1=CC=C(O1)C(=O)NN                                                                                                                                                                                                            :     11.6220:     16.6000:     16.6950:     -0.0950:      0.0000:    YES   
*:           3143:CN1C=NC2=NC=NC(=C12)NN                                                                                                                                                                                                               :     10.3323:     14.2040:     15.2692:     -1.0652:      0.0001:    YES   
*:           3145:CNC1=C2N=NN(C)C2=NC=N1                                                                                                                                                                                                               :      8.6540:     11.8790:     13.4138:     -1.5348:      0.0001:    YES   
*:           3146:CCNC1=C2N=NNC2=NC=N1                                                                                                                                                                                                                 :      9.0780:     13.0870:     13.8825:     -0.7955:      0.0001:    YES   
*:           3149:CCOC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                                              :      8.8095:     10.1460:     13.5857:     -3.4397:      0.0001:    YES   
*:           3151:CCSC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                                              :      9.2633:      9.8240:     14.0874:     -4.2634:      0.0001:    YES   
*:           3156:OCCC1=CC=CS1                                                                                                                                                                                                                         :      1.6759:      6.8040:      5.6993:      1.1047:      0.0000:    YES   
*:           3157:CCOC(=S)SCC#C                                                                                                                                                                                                                        :     -0.3377:      5.7670:      3.4731:      2.2939:      0.0001:    YES   
*:           3166:COCC1=CC=CO1                                                                                                                                                                                                                         :      1.3838:      4.1590:      5.3764:     -1.2174:      0.0000:    YES   
*:           3172:CC(=O)[CH]1CCOC1=O                                                                                                                                                                                                                   :      2.1472:      7.1610:      6.2203:      0.9407:      0.0000:    YES   
*:           3186:CCC(=CC(O)=O)C(O)=O                                                                                                                                                                                                                  :      6.3424:     11.5510:     10.8583:      0.6927:      0.0000:    YES   
*:           3193:CCOC(=O)C(=O)CC(O)=O                                                                                                                                                                                                                 :      5.3483:     11.1620:      9.7592:      1.4028:      0.0000:    YES   
*:           3195:O[CH](C=O)[CH]1OC(=O)[CH](O)[CH]1O                                                                                                                                                                                                   :      7.7850:      6.9510:     12.4530:     -5.5020:      0.0000:    YES   
*:           3205:CCN1C=CC=C1                                                                                                                                                                                                                          :      1.7631:      3.5900:      5.7957:     -2.2057:      0.0000:    YES   
*:           3206:C=CCOCCC#N                                                                                                                                                                                                                           :      1.9580:      6.2060:      6.0112:      0.1948:      0.0001:    YES   
*:           3208:C=CN1CCCC1=O                                                                                                                                                                                                                         :      2.5872:      7.2570:      6.7067:      0.5503:      0.0000:    YES   
*:           3209:NC(=O)C1=CCCC1                                                                                                                                                                                                                       :      2.9118:      8.0720:      7.0656:      1.0064:      0.0000:    YES   
*:           3210:CC=CC=CC=NO                                                                                                                                                                                                                          :      1.8297:      4.9390:      5.8693:     -0.9303:      0.0001:    YES   
*:           3224:CC(=O)N1CCCC1=O                                                                                                                                                                                                                      :      3.2061:      7.1320:      7.3910:     -0.2590:      0.0000:    YES   
*:           3225:CCCOC(=O)CSC#N                                                                                                                                                                                                                       :      3.9867:      6.7350:      8.2539:     -1.5189:      0.0001:    YES   
*:           3232:OCCN1C(=O)CCC1=O                                                                                                                                                                                                                     :      4.3347:     11.5690:      8.6387:      2.9303:      0.0000:    YES   
*:           3233:CCC[CH]1OC(=O)NC1=O                                                                                                                                                                                                                  :      4.7458:      5.9510:      9.0932:     -3.1422:      0.0000:    YES   
*:           3234:ON=C1CC[CH](C1)C(O)=O                                                                                                                                                                                                                :      4.5807:     10.3460:      8.9107:      1.4353:      0.0001:    YES   
*:           3241:OC(=O)CN(CC(O)=O)CC(O)=O                                                                                                                                                                                                             :     10.5503:     15.9240:     15.5102:      0.4138:      0.0000:    YES   
*:           3243:CC1=CC(=NC(=N1)N)C                                                                                                                                                                                                                   :      4.5063:      5.3510:      8.8283:     -3.4773:      0.0000:    YES   
*:           3250:NC1=CC(=CC(=C1)N)N                                                                                                                                                                                                                   :      6.4712:     12.6230:     11.0007:      1.6223:      0.0000:    YES   
*:           3255:CCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                                                 :      7.2885:      9.2420:     11.9041:     -2.6621:      0.0000:    YES   
*:           3256:CSC1=NC(=C(CO)C=N1)N                                                                                                                                                                                                                 :      6.3619:     13.3260:     10.8798:      2.4462:      0.0000:    YES   
*:           3264:NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                            :      6.4168:     12.2060:     10.9405:      1.2655:      0.0001:    YES   
*:           3267:ON=C1CC(CC(C1)=NO)=NO                                                                                                                                                                                                                :      6.7203:     13.5360:     11.2760:      2.2600:      0.0002:    YES   
*:           3268:OCCNC1=C(O)N=C(O)N=C1                                                                                                                                                                                                                :     10.5965:     20.9240:     15.5613:      5.3627:      0.0000:    YES   
*:           3270:NC(=O)NN=C(CCC(O)=O)C(O)=O                                                                                                                                                                                                           :     11.9543:     17.7210:     17.0623:      0.6587:      0.0000:    YES   
*:           3271:CC1=NN=C(NCC=C)S1                                                                                                                                                                                                                    :      4.3495:      8.7570:      8.6550:      0.1020:      0.0000:    YES   
*:           3272:CC1=NC(=C(CS)C=N1)N                                                                                                                                                                                                                  :      4.2769:     10.3510:      8.5747:      1.7763:      0.0000:    YES   
*:           3275:CCSC1=CC(=NC=N1)N                                                                                                                                                                                                                    :      4.8550:      8.8100:      9.2139:     -0.4039:      0.0000:    YES   
*:           3280:CSC1=C(N)C(=NC=N1)SC                                                                                                                                                                                                                 :      5.9878:      8.8760:     10.4662:     -1.5902:      0.0001:    YES   
*:           3287:ON(O)NC(=N)NN=CC1=CC=CO1                                                                                                                                                                                                             :     12.9097:     19.0730:     18.1186:      0.9544:      0.0001:    YES   
*:           3289:NNC(=S)NN=CC1=CC=CN1                                                                                                                                                                                                                 :      7.3890:     12.6200:     12.0153:      0.6047:      0.0001:    YES   
*:           3290:CCN1N=NC2=C1N=C(N)N=C2N                                                                                                                                                                                                              :      9.2549:     12.0010:     14.0781:     -2.0771:      0.0001:    YES   
*:           3297:CC1=C(NN)C=CC=C1                                                                                                                                                                                                                     :      4.0425:      8.0570:      8.3156:     -0.2586:      0.0000:    YES   
*:           3305:COC1=C(N)C=C(N)C=C1                                                                                                                                                                                                                  :      5.0171:     10.4000:      9.3930:      1.0070:      0.0000:    YES   
*:           3309:C[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                              :      9.8816:     16.2090:     14.7709:      1.4381:      0.0000:    YES   
*:           3310:C[N+]1=CC=CC=C1C=NO                                                                                                                                                                                                                  :      9.1469:     14.0010:     13.9587:      0.0423:      0.0001:    YES   
*:           3312:CC(=O)C1=C(C)NN=C1C                                                                                                                                                                                                                  :      4.0655:      8.0870:      8.3411:     -0.2541:      0.0000:    YES   
*:           3315:CC1=NC(=C(CC(N)=O)S1)C                                                                                                                                                                                                               :      5.3543:     12.1070:      9.7658:      2.3412:      0.0000:    YES   
*:           3316:O=C1NC(=O)C2(CCCC2)N1                                                                                                                                                                                                                :      5.0642:      8.6680:      9.4451:     -0.7771:      0.0000:    YES   
*:           3319:CCOC(=O)C1=CNN=C1C                                                                                                                                                                                                                   :      5.0799:      7.4570:      9.4625:     -2.0055:      0.0000:    YES   
*:           3326:CC1=CC=C(C=C1)S(=O)(=O)NN                                                                                                                                                                                                            :      6.5911:      8.7100:     11.1332:     -2.4232:      0.0000:    YES   
*:           3330:NCC1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                                                            :      6.5971:     10.3200:     11.1398:     -0.8198:      0.0000:    YES   
*:           3333:CSC1=C(C)C=NC(=N1)S(C)(=O)=O                                                                                                                                                                                                         :      5.0382:      7.4830:      9.4164:     -1.9334:      0.0001:    YES   
*:           3336:CC[CH]1CC(=O)NC(=O)NC1=O                                                                                                                                                                                                             :      7.6641:     12.5650:     12.3194:      0.2456:      0.0000:    YES   
*:           3339:CCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                              :      7.5617:     11.4710:     12.2062:     -0.7352:      0.0000:    YES   
*:           3340:OCCCC=C1NC(=O)NC1=O                                                                                                                                                                                                                  :      7.0153:     12.7570:     11.6022:      1.1548:      0.0000:    YES   
*:           3353:CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                              :      7.6704:     12.9470:     12.3264:      0.6206:      0.0000:    YES   
*:           3356:OC(=O)CN1CSC(=S)N(C1)CC(O)=O                                                                                                                                                                                                         :      8.6719:     10.2030:     13.4336:     -3.2306:      0.0001:    YES   
*:           3365:NC1=NC(=C2CCCC2=N1)N                                                                                                                                                                                                                 :      6.5008:      9.0350:     11.0333:     -1.9983:      0.0001:    YES   
*:           3372:CCN1C(=NC(=C1C(N)=O)[N+]([O-])=O)C                                                                                                                                                                                                   :      8.4971:     12.7210:     13.2404:     -0.5194:      0.0001:    YES   
*:           3375:CC(=NNC(N)=S)C1=CC=CN1                                                                                                                                                                                                               :      6.1993:     10.1180:     10.7000:     -0.5820:      0.0001:    YES   
*:           3379:CCN1C=NC2=C(NN)N=CN=C12                                                                                                                                                                                                              :      9.9977:     14.0810:     14.8993:     -0.8183:      0.0001:    YES   
*:           3387:ON(O)NC(=N)NN=CC1=CC=CC=N1                                                                                                                                                                                                           :     12.5460:     21.9550:     17.7165:      4.2385:      0.0001:    YES   
*:           3401:CC(=O)OC(C)(C)C#C                                                                                                                                                                                                                    :      2.3794:      4.1710:      6.4771:     -2.3061:      0.0001:    YES   
*:           3404:CC=CC(=O)OCC=C                                                                                                                                                                                                                       :      2.4702:      3.7210:      6.5774:     -2.8564:      0.0000:    YES   
*:           3406:CC(=C)COC(=O)C=C                                                                                                                                                                                                                     :      1.5238:      3.7210:      5.5312:     -1.8102:      0.0000:    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   
*:           3442:COC(=O)CC(=O)CC(=O)OC                                                                                                                                                                                                                :      5.0295:      9.5510:      9.4068:      0.1442:      0.0000:    YES   
*:           3447:C[CH](CC(O)=O)C(C(O)=O)C(O)=O                                                                                                                                                                                                        :      9.4374:     16.1490:     14.2799:      1.8691:      0.0000:    YES   
*:           3449:OC[CH](O)[CH](O)[CH]1OC(=O)C(=C1O)O                                                                                                                                                                                                  :     10.8504:      8.7030:     15.8419:     -7.1389:      0.0000:    YES   
*:           3451:CC1=CC=CC=[N+]1C                                                                                                                                                                                                                     :      7.3697:      9.7800:     11.9940:     -2.2140:      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   
*:           3455:OC1(CCCCC1)C#N                                                                                                                                                                                                                       :      2.2567:      4.8730:      6.3413:     -1.4683:      0.0001:    YES   
*:           3460:CC(C)(CCC#N)C=O                                                                                                                                                                                                                      :      2.0978:      7.0580:      6.1657:      0.8923:      0.0001:    YES   
*:           3465:CCOC(=O)[CH](CC)C#N                                                                                                                                                                                                                  :      2.7726:      6.7700:      6.9117:     -0.1417:      0.0001:    YES   
*:           3466:[O-][N+](=O)CC1=CCCCC1                                                                                                                                                                                                               :      1.4423:      3.9750:      5.4411:     -1.4661:      0.0000:    YES   
*:           3467:[O-][N+](=O)[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                     :      1.4856:      4.3490:      5.4889:     -1.1399:      0.0001:    YES   
*:           3470:CCCCOC(=O)CC#N                                                                                                                                                                                                                       :      2.7965:      6.7700:      6.9381:     -0.1681:      0.0001:    YES   
*:           3472:CC(C)N1C(=O)CCC1=O                                                                                                                                                                                                                   :      3.0016:      7.0090:      7.1649:     -0.1559:      0.0000:    YES   
*:           3475:CCC(=O)N1CCCC1=O                                                                                                                                                                                                                     :      3.0601:      7.0090:      7.2295:     -0.2205:      0.0000:    YES   
*:           3476:CC(C)(C)OC(=O)CSC#N                                                                                                                                                                                                                  :      4.8714:      6.6130:      9.2320:     -2.6190:      0.0001:    YES   
*:           3479:CC1=N[CH](C(O)=O)C(C)(C)S1                                                                                                                                                                                                           :      4.4465:      8.1010:      8.7623:     -0.6613:      0.0001:    YES   
*:           3484:CC(C)[CH]1OC(=O)N(C)C1=O                                                                                                                                                                                                             :      4.2226:      5.6090:      8.5147:     -2.9057:      0.0000:    YES   
*:           3486:CCOC(=O)N1CCCC1=O                                                                                                                                                                                                                    :      3.6504:      6.4600:      7.8821:     -1.4221:      0.0000:    YES   
*:           3487:CCCC[CH]1NC(=O)OC1=O                                                                                                                                                                                                                 :      4.8528:      6.4390:      9.2114:     -2.7724:      0.0000:    YES   
*:           3488:CC(C)NC(=O)C=CC(O)=O                                                                                                                                                                                                                 :      6.1164:     12.9710:     10.6083:      2.3627:      0.0000:    YES   
*:           3495:OC[CH]1O[CH]2NC(=S)O[CH]2[CH](O)[CH]1O                                                                                                                                                                                               :      7.6329:     14.7880:     12.2850:      2.5030:      0.0001:    YES   
*:           3496:N[CH](COC(=O)CCC(O)=O)C(O)=O                                                                                                                                                                                                         :      9.0610:     16.4550:     13.8638:      2.5912:      0.0000:    YES   
*:           3502:CC1=CC(C)(C)SC(=S)N1                                                                                                                                                                                                                 :      0.7249:      3.8730:      4.6479:     -0.7749:      0.0001:    YES   
*:           3503:CC(C)C1=C(C)NC(=S)S1                                                                                                                                                                                                                 :      1.3052:      3.3490:      5.2895:     -1.9405:      0.0001:    YES   
*:           3504:CC(C)CC1=CSC(=S)N1                                                                                                                                                                                                                   :      1.1303:      3.4200:      5.0960:     -1.6760:      0.0000:    YES   
*:           3523:CN(C)C=NS(=O)(=O)C1=C(N=CN1C)[N+]([O-])=O                                                                                                                                                                                            :      8.3301:     11.1040:     13.0557:     -1.9517:      0.0001:    YES   
*:           3525:C1CCC=CCC1                                                                                                                                                                                                                           :     -0.6441:      1.0560:      3.1345:     -2.0785:      0.0000:    YES   
*:           3526:C[CH]1CCC=CC1                                                                                                                                                                                                                        :     -0.7823:      1.0560:      2.9817:     -1.9257:      0.0000:    YES   
*:           3527:CCCCCC#C                                                                                                                                                                                                                             :     -0.5054:      1.3020:      3.2877:     -1.9857:      0.0000:    YES   
*:           3535:C1CN(CCO1)C2=NCCS2                                                                                                                                                                                                                   :      4.9847:     10.1110:      9.3573:      0.7537:      0.0001:    YES   
*:           3537:CN(C)COC(=S)SCCC#N                                                                                                                                                                                                                   :      3.4530:     10.4930:      7.6640:      2.8290:      0.0001:    YES   
*:           3545:NC(=O)NC1(CCCC1)C(O)=O                                                                                                                                                                                                               :      8.3274:     12.7880:     13.0528:     -0.2648:      0.0000:    YES   
*:           3546:COC(=O)CCNC(=O)N1CC1                                                                                                                                                                                                                 :      6.7238:     11.2690:     11.2799:     -0.0109:      0.0000:    YES   
*:           3549:COC(OC)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                            :      8.5291:     11.7210:     13.2757:     -1.5547:      0.0000:    YES   
*:           3564:CCCNC1=CC(=NC(=N1)N)S                                                                                                                                                                                                                :      7.3444:      7.7240:     11.9660:     -4.2420:      0.0000:    YES   
*:           3565:CCSC1=CC(=NC(=N1)N)NC                                                                                                                                                                                                                :      7.9518:      8.3700:     12.6375:     -4.2675:      0.0001:    YES   
*:           3570:CCC[C](C)(O)C#C                                                                                                                                                                                                                      :      1.8319:      5.7380:      5.8718:     -0.1338:      0.0001:    YES   
*:           3576:CCC=COCC=C                                                                                                                                                                                                                           :      0.2314:      1.8040:      4.1024:     -2.2984:      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   
*:           3581:CC(=O)C1CCCC1                                                                                                                                                                                                                        :      0.3404:      4.1680:      4.2228:     -0.0548:      0.0000:    YES   
*:           3582:SC(=S)OC1CCCCC1                                                                                                                                                                                                                      :      0.1397:      4.4490:      4.0010:      0.4480:      0.0000:    YES   
*:           3584:OC[CH]1CCCCC1=O                                                                                                                                                                                                                      :      0.8048:      8.6060:      4.7363:      3.8697:      0.0000:    YES   
*:           3585:CCCCOC(=O)C=C                                                                                                                                                                                                                        :      1.2159:      3.6660:      5.1908:     -1.5248:      0.0000:    YES   
*:           3586:OC(=O)C1CCCCC1                                                                                                                                                                                                                       :      1.1035:      6.0020:      5.0664:      0.9356:      0.0000:    YES   
*:           3594:CC(C)COC(=O)C=C                                                                                                                                                                                                                      :      1.1575:      3.6660:      5.1261:     -1.4601:      0.0000:    YES   
*:           3609:OC(=O)C1(O)CCCCC1                                                                                                                                                                                                                    :      3.6906:      6.8100:      7.9266:     -1.1166:      0.0000:    YES   
*:           3610:CC(=O)OC[CH]1CCCO1                                                                                                                                                                                                                   :      2.5144:      6.5730:      6.6263:     -0.0533:      0.0000:    YES   
*:           3615:CCOC(=O)[CH](O)C=CC                                                                                                                                                                                                                  :      3.7323:      4.1270:      7.9727:     -3.8457:      0.0000:    YES   
*:           3616:COCCOC(=O)C(C)=C                                                                                                                                                                                                                     :      1.8349:      5.6480:      5.8751:     -0.2271:      0.0000:    YES   
*:           3618:CCCOC(=O)CC(C)=O                                                                                                                                                                                                                     :      1.3981:      6.6820:      5.3922:      1.2898:      0.0000:    YES   
*:           3619:COC(=O)[CH]1CC[CH](O)C1                                                                                                                                                                                                              :      3.2415:      8.0570:      7.4301:      0.6269:      0.0000:    YES   
*:           3620:CCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                                  :      5.8300:     10.8960:     10.2918:      0.6042:      0.0000:    YES   
*:           3623:CCOC(=O)[CH](C)OC(C)=O                                                                                                                                                                                                               :      2.9395:      5.2830:      7.0963:     -1.8133:      0.0000:    YES   
*:           3631:C[CH](CCC(O)=O)CC(O)=O                                                                                                                                                                                                               :      5.6918:     10.8960:     10.1390:      0.7570:      0.0000:    YES   
*:           3639:OC[CH]1OCO[CH]2COCO[CH]12                                                                                                                                                                                                            :      3.2015:     13.0610:      7.3858:      5.6752:      0.0001:    YES   
*:           3641:COC(=O)CC(O)CC(=O)OC                                                                                                                                                                                                                 :      6.2476:     10.5700:     10.7535:     -0.1835:      0.0000:    YES   
*:           3642:O[CH]1CC(O)(C[CH](O)C1O)C(O)=O                                                                                                                                                                                                       :      9.9266:     11.1200:     14.8206:     -3.7006:      0.0000:    YES   
*:           3643:OC[C]12OC[CH](O1)[CH](O)[CH](O)[CH]2O                                                                                                                                                                                                :      9.2005:     14.1630:     14.0179:      0.1451:      0.0001:    YES   
*:           3644:OC1[CH](O)[CH](O)C2(CO2)[CH](O)[CH]1O                                                                                                                                                                                                :     10.1326:     13.8450:     15.0485:     -1.2035:      0.0001:    YES   
*:           3648:OC[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O                                                                                                                                                                                             :     10.4856:     10.1740:     15.4387:     -5.2647:      0.0001:    YES   
*:           3654:CC[CH]1CCC(C1)=NO                                                                                                                                                                                                                    :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3658:C[C](O)(CN1CC1)C=C                                                                                                                                                                                                                   :      4.1855:      8.8660:      8.4737:      0.3923:      0.0000:    YES   
*:           3659:C[CH]1CCC(CC1)=NO                                                                                                                                                                                                                    :      1.5200:      4.9710:      5.5269:     -0.5559:      0.0001:    YES   
*:           3661:C[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                                                 :      3.5112:      9.5690:      7.7282:      1.8408:      0.0000:    YES   
*:           3667:C[CH](O)C(=O)NCC(C)=C                                                                                                                                                                                                                :      5.5454:      7.9790:      9.9771:     -1.9981:      0.0000:    YES   
*:           3670:NC1CCC(CC1)C(O)=O                                                                                                                                                                                                                    :      4.4110:      9.9910:      8.7230:      1.2680:      0.0000:    YES   
*:           3671:OC(=O)CN1CCCCC1                                                                                                                                                                                                                      :      3.0854:      8.2530:      7.2575:      0.9955:      0.0000:    YES   
*:           3673:NC[CH]1O[CH]2CCC[CH]1O2                                                                                                                                                                                                              :      3.4066:      9.4020:      7.6126:      1.7894:      0.0000:    YES   
*:           3674:C[CH]1C[CH](N[CH]1C)C(O)=O                                                                                                                                                                                                           :      3.6269:      8.4710:      7.8561:      0.6149:      0.0000:    YES   
*:           3678:CC1(C)NC(=O)C(C)(C)O1                                                                                                                                                                                                                :      4.7123:      7.3780:      9.0561:     -1.6781:      0.0000:    YES   
*:           3679:CCOC(=O)N1CCCC1                                                                                                                                                                                                                      :      2.5471:      6.7060:      6.6624:      0.0436:      0.0000:    YES   
*:           3685:COC(=O)N1CCCCC1                                                                                                                                                                                                                      :      2.5471:      6.7060:      6.6624:      0.0436:      0.0000:    YES   
*:           3693:CC(C)[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                             :      5.8132:     11.0690:     10.2732:      0.7958:      0.0000:    YES   
*:           3694:CCOC(=O)N1CCOCC1                                                                                                                                                                                                                     :      3.1374:      8.7590:      7.3150:      1.4440:      0.0000:    YES   
*:           3695:CCOC(=O)CCC(C)=NO                                                                                                                                                                                                                    :      3.0079:      7.4850:      7.1718:      0.3132:      0.0001:    YES   
*:           3696:OC(=O)CCN1CCOCC1                                                                                                                                                                                                                     :      3.6757:     11.6070:      7.9101:      3.6969:      0.0000:    YES   
*:           3700:CC(C[CH]1CCS(=O)(=O)C1)=NO                                                                                                                                                                                                           :      4.7447:      9.1660:      9.0920:      0.0740:      0.0001:    YES   
*:           3708:N[CH](CCCC(O)=O)CC(O)=O                                                                                                                                                                                                              :      7.2069:     14.8860:     11.8140:      3.0720:      0.0000:    YES   
*:           3710:CN(C)[CH](CCC(O)=O)C(O)=O                                                                                                                                                                                                            :      8.3535:     13.1490:     13.0816:      0.0674:      0.0000:    YES   
*:           3714:COC(=O)CCSC[CH](N)C(O)=O                                                                                                                                                                                                             :      6.9679:     13.2980:     11.5497:      1.7483:      0.0000:    YES   
*:           3716:CCCC[CH](C)N=C=S                                                                                                                                                                                                                     :     -1.0749:      1.8930:      2.6582:     -0.7652:      0.0000:    YES   
*:           3717:CCCCCCSC#N                                                                                                                                                                                                                           :      1.9866:      3.7420:      6.0427:     -2.3007:      0.0001:    YES   
*:           3718:C[CH]1CC(C)(C)SC(=S)N1                                                                                                                                                                                                               :      0.0420:      4.1380:      3.8929:      0.2451:      0.0001:    YES   
*:           3720:NC(=O)NN=C1CCCCC1                                                                                                                                                                                                                    :      5.0549:      8.7520:      9.4349:     -0.6829:      0.0000:    YES   
*:           3726:C[CH](N)C(=O)NCC(=O)NCC(O)=O                                                                                                                                                                                                         :     11.6920:     15.9790:     16.7723:     -0.7933:      0.0000:    YES   
*:           3728:NC(=S)NN=C1CCCCC1                                                                                                                                                                                                                    :      2.6980:      6.1150:      6.8292:     -0.7142:      0.0000:    YES   
*:           3729:CN1CSC(=S)NCCNC(=S)SC1                                                                                                                                                                                                               :      5.9013:      5.7350:     10.3706:     -4.6356:      0.0001:    YES   
*:           3733:C1CCCCCC1                                                                                                                                                                                                                            :     -0.9233:      0.4700:      2.8257:     -2.3557:      0.0000:    YES   
*:           3739:CCCCNCCC#N                                                                                                                                                                                                                           :      3.8554:      7.6700:      8.1087:     -0.4387:      0.0001:    YES   
*:           3741:CN(N=O)C1CCCCC1                                                                                                                                                                                                                      :      3.6161:      5.4270:      7.8442:     -2.4172:      0.0000:    YES   
*:           3744:NC(=O)NC1CCCCC1                                                                                                                                                                                                                      :      4.7685:      8.8360:      9.1182:     -0.2822:      0.0000:    YES   
*:           3749:CCN(CN(CC)C=O)C=O                                                                                                                                                                                                                    :      5.7284:      7.1850:     10.1794:     -2.9944:      0.0000:    YES   
*:           3757:OCCN1CCN(CCO)C1=S                                                                                                                                                                                                                    :      5.4910:     11.4190:      9.9169:      1.5021:      0.0000:    YES   
*:           3758:OCCN1CSC(=S)N(CCO)C1                                                                                                                                                                                                                 :      5.4614:      8.1740:      9.8842:     -1.7102:      0.0001:    YES   
*:           3761:COCN1CCN(COC)C1=O                                                                                                                                                                                                                    :      5.8315:      9.6900:     10.2934:     -0.6034:      0.0000:    YES   
*:           3762:CCOC(=O)CC[CH](N)C(N)=O                                                                                                                                                                                                              :      5.5652:     12.8930:      9.9991:      2.8939:      0.0000:    YES   
*:           3764:CCOC(=O)N(N=O)C(C)(C)C                                                                                                                                                                                                               :      5.1664:      7.4760:      9.5581:     -2.0821:      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   
*:           3770:CCCCN1CCNC1=S                                                                                                                                                                                                                        :      3.5866:      5.7640:      7.8116:     -2.0476:      0.0000:    YES   
*:           3775:CCN1CSC(=S)N(CC)C1                                                                                                                                                                                                                   :      3.1330:      2.3000:      7.3101:     -5.0101:      0.0001:    YES   
*:           3779:CNC(=S)NN=CC(CO)=NNC(=S)NC                                                                                                                                                                                                           :      9.9838:     15.1240:     14.8839:      0.2401:      0.0001:    YES   
*:           3782:CC1(O)CCCCC1                                                                                                                                                                                                                         :      1.6638:      5.1870:      5.6859:     -0.4989:      0.0000:    YES   
*:           3789:C[CH](O)C1CCCC1                                                                                                                                                                                                                      :      1.4204:      5.1870:      5.4168:     -0.2298:      0.0000:    YES   
*:           3793:CC[C](C)(O)C1CC1                                                                                                                                                                                                                     :      1.4140:      5.1870:      5.4098:     -0.2228:      0.0000:    YES   
*:           3794:CC(C)(C)SCCC=O                                                                                                                                                                                                                       :      0.0957:      5.6480:      3.9523:      1.6957:      0.0000:    YES   
*:           3795:CCS[CH]1CCC[CH]1O                                                                                                                                                                                                                    :      0.9911:      7.2820:      4.9422:      2.3398:      0.0000:    YES   
*:           3800:CC(C)CCCC(O)=O                                                                                                                                                                                                                       :      2.0259:      5.6460:      6.0862:     -0.4402:      0.0000:    YES   
*:           3806:CCCCCC(=O)OC                                                                                                                                                                                                                         :      1.9117:      3.2640:      5.9599:     -2.6959:      0.0000:    YES   
*:           3813:CCC(CC)OC(C)=O                                                                                                                                                                                                                       :      1.0509:      3.2640:      5.0083:     -1.7443:      0.0000:    YES   
*:           3815:C[C]1(O)CCC[C]1(C)O                                                                                                                                                                                                                  :      3.3362:      6.6230:      7.5348:     -0.9118:      0.0000:    YES   
*:           3818:C[CH]1OCOCC1(C)C                                                                                                                                                                                                                     :      0.7275:      4.1590:      4.6508:     -0.4918:      0.0000:    YES   
*:           3820:C[CH]1CC(C)(C)OCO1                                                                                                                                                                                                                   :      1.3065:      4.1590:      5.2908:     -1.1318:      0.0000:    YES   
*:           3824:CCSC[CH](C)C(=O)OC                                                                                                                                                                                                                   :      2.7592:      5.3590:      6.8969:     -1.5379:      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   
*:           3829:CCCCOC(=O)[CH](C)O                                                                                                                                                                                                                   :      2.6508:      4.0710:      6.7770:     -2.7060:      0.0000:    YES   
*:           3831:CCCCCOCC(O)=O                                                                                                                                                                                                                        :      2.6747:      6.8510:      6.8035:      0.0475:      0.0000:    YES   
*:           3832:CCCCCOC(=O)CO                                                                                                                                                                                                                        :      1.6997:      4.0710:      5.7256:     -1.6546:      0.0000:    YES   
*:           3834:CCOCC(=O)COCC                                                                                                                                                                                                                        :      1.5270:      6.2220:      5.5346:      0.6874:      0.0000:    YES   
*:           3835:CCCCOCCOC=O                                                                                                                                                                                                                          :      0.6961:      5.0590:      4.6160:      0.4430:      0.0000:    YES   
*:           3839:CCOS(=O)(=O)C1CCCC1                                                                                                                                                                                                                  :      2.4573:      5.1350:      6.5631:     -1.4281:      0.0000:    YES   
*:           3845:C[CH](O)C(=O)OCCOCCO                                                                                                                                                                                                                 :      5.6087:      7.5620:     10.0471:     -2.4851:      0.0000:    YES   
*:           3857:C[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O                                                                                                                                                                                           :     14.4937:     12.2010:     19.8698:     -7.6688:      0.0001:    YES   
*:           3860:COCCO[CH](C)C(=O)[CH](O)S(O)(=O)=O                                                                                                                                                                                                   :      9.2649:     14.6460:     14.0891:      0.5569:      0.0001:    YES   
*:           3865:CCN1CCCCC1                                                                                                                                                                                                                           :      1.0586:      4.3010:      5.0168:     -0.7158:      0.0000:    YES   
*:           3869:NC1CCCCCC1                                                                                                                                                                                                                           :      0.9573:      4.7380:      4.9049:     -0.1669:      0.0000:    YES   
*:           3872:CC1CCC(N)CC1                                                                                                                                                                                                                         :      1.2001:      4.7380:      5.1732:     -0.4352:      0.0000:    YES   
*:           3877:CCCCCCC(N)=O                                                                                                                                                                                                                         :      1.7259:      7.3360:      5.7546:      1.5814:      0.0000:    YES   
*:           3880:CCCN(CCC)C=O                                                                                                                                                                                                                         :      2.0044:      6.6400:      6.0624:      0.5776:      0.0000:    YES   
*:           3882:CCCCNC(=O)CC                                                                                                                                                                                                                         :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3885:C[CH](O)[CH]1CCCNC1                                                                                                                                                                                                                  :      4.3004:      8.9550:      8.6007:      0.3543:      0.0000:    YES   
*:           3894:CC(C)NC(=O)C(C)C                                                                                                                                                                                                                     :      2.7768:      7.1170:      6.9164:      0.2006:      0.0000:    YES   
*:           3896:CCCNC(=O)CCC                                                                                                                                                                                                                         :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3899:CC(C)C(=NO)C(C)C                                                                                                                                                                                                                     :      1.8392:      4.6160:      5.8798:     -1.2638:      0.0001:    YES   
*:           3904:CCN(CC)C(=S)SCCO                                                                                                                                                                                                                     :      1.7659:      8.0000:      5.7988:      2.2012:      0.0000:    YES   
*:           3911:CCN(CC)C[CH](O)C=O                                                                                                                                                                                                                   :      4.3480:      7.9100:      8.6534:     -0.7434:      0.0000:    YES   
*:           3912:CC(C)C[C](C)(N)C(O)=O                                                                                                                                                                                                                :      4.0049:      8.3330:      8.2740:      0.0590:      0.0000:    YES   
*:           3913:CCCCNC[CH](O)C=O                                                                                                                                                                                                                     :      4.7720:      8.1300:      9.1221:     -0.9921:      0.0000:    YES   
*:           3919:CC(C)NC(=O)OC(C)C                                                                                                                                                                                                                    :      4.3422:      6.5690:      8.6469:     -2.0779:      0.0000:    YES   
*:           3925:CC(C)CN(C)CC(O)=O                                                                                                                                                                                                                    :      4.5149:      7.8960:      8.8379:     -0.9419:      0.0000:    YES   
*:           3927:CSCCCC[CH](N)C(O)=O                                                                                                                                                                                                                  :      5.1138:     10.4280:      9.4999:      0.9281:      0.0000:    YES   
*:           3930:CCOC(=O)[CH](N)CCSC                                                                                                                                                                                                                  :      4.1388:      8.0470:      8.4221:     -0.3751:      0.0000:    YES   
*:           3948:CCCCCCSC(N)=S                                                                                                                                                                                                                        :      1.2818:      4.0000:      5.2636:     -1.2636:      0.0000:    YES   
*:           3953:CCC(C)(C)NC(=O)NC(N)=O                                                                                                                                                                                                               :      8.1403:     11.8600:     12.8459:     -0.9859:      0.0000:    YES   
*:           3954:CCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                                  :      7.1667:     14.1750:     11.7695:      2.4055:      0.0000:    YES   
*:           3966:CCCCC(C)C                                                                                                                                                                                                                            :     -0.9759:     -0.3560:      2.7676:     -3.1236:      0.0000:    YES   
*:           3970:CN1CCN(CCO)CC1                                                                                                                                                                                                                       :      5.1129:     12.2880:      9.4989:      2.7891:      0.0000:    YES   
*:           3971:CCC(CC)CNC(N)=O                                                                                                                                                                                                                      :      4.5804:      8.4810:      8.9103:     -0.4293:      0.0000:    YES   
*:           3973:C[CH]1CN(CCO)CCN1                                                                                                                                                                                                                    :      4.9747:     12.5070:      9.3462:      3.1608:      0.0000:    YES   
*:           3975:CN(C)COC(=S)SCN(C)C                                                                                                                                                                                                                  :      4.0822:      7.8700:      8.3595:     -0.4895:      0.0000:    YES   
*:           3981:OCCN1CCN(CC1)CS(O)(=O)=O                                                                                                                                                                                                             :      9.7837:     16.3850:     14.6627:      1.7223:      0.0001:    YES   
*:           3984:CCNC(=S)N(CC)CC                                                                                                                                                                                                                      :      3.0258:      5.4080:      7.1916:     -1.7836:      0.0000:    YES   
*:           3985:C[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                                                             :     14.9452:      8.9280:     20.3689:    -11.4409:      0.0001:    YES   
*:           3987:N[CH](CCCCNC(N)=N)C(O)=O                                                                                                                                                                                                             :      9.6210:     17.6140:     14.4829:      3.1311:      0.0000:    YES   
*:           3988:ON(O)NC(=N)NC1CCCCC1                                                                                                                                                                                                                 :     10.9065:     17.8070:     15.9040:      1.9030:      0.0001:    YES   
*:           3993:CNC(=N)SCCCSC(=N)NC                                                                                                                                                                                                                  :      8.3583:     15.1690:     13.0868:      2.0822:      0.0001:    YES   
*:           4001:CCC(O)(CC)CC                                                                                                                                                                                                                         :      1.6787:      4.6310:      5.7024:     -1.0714:      0.0000:    YES   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                                                                                      :      1.3678:      4.6310:      5.3587:     -0.7277:      0.0000:    YES   
*:           4004:CC[CH](C)C(C)(C)O                                                                                                                                                                                                                    :      0.6798:      4.6310:      4.5980:      0.0330:      0.0000:    YES   
*:           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   
*:           4018:CCOS(=O)(=O)CC(C)(C)C                                                                                                                                                                                                                :      2.5190:      4.7800:      6.6314:     -1.8514:      0.0000:    YES   
*:           4021:CCOC[CH](O)COCCO                                                                                                                                                                                                                     :      3.3700:     10.3780:      7.5721:      2.8059:      0.0000:    YES   
*:           4028:CS(=O)(=O)OCCCCCOS(C)(=O)=O                                                                                                                                                                                                          :      6.4510:      9.1640:     10.9783:     -1.8143:      0.0001:    YES   
*:           4034:CCCN(CC)CC                                                                                                                                                                                                                           :      1.5715:      3.9470:      5.5839:     -1.6369:      0.0000:    YES   
*:           4035:CC[CH](C)C[CH](C)N                                                                                                                                                                                                                   :      0.2044:      4.3820:      4.0725:      0.3095:      0.0000:    YES   
*:           4043:CC[CH](N)[CH](O)C(C)C                                                                                                                                                                                                                :      3.5258:      8.8180:      7.7444:      1.0736:      0.0000:    YES   
*:           4045:CCCN(C)C[CH](C)O                                                                                                                                                                                                                     :      3.1130:      8.3820:      7.2880:      1.0940:      0.0000:    YES   
*:           4049:CCCCN(C)CCO                                                                                                                                                                                                                          :      2.3346:      8.3820:      6.4275:      1.9545:      0.0000:    YES   
*:           4054:CC(=O)SCC[N+](C)(C)C                                                                                                                                                                                                                 :      7.4460:     15.5290:     12.0783:      3.4507:      0.0000:    YES   
*:           4055:CC(=O)OCC[N+](C)(C)C                                                                                                                                                                                                                 :      8.4868:     15.0800:     13.2290:      1.8510:      0.0000:    YES   
*:           4058:CN(CCCO)CCCO                                                                                                                                                                                                                         :      3.8999:      9.8180:      8.1580:      1.6600:      0.0000:    YES   
*:           4059:C[CH](O)CN(C)C[CH](C)O                                                                                                                                                                                                               :      5.4566:      9.8180:      9.8790:     -0.0610:      0.0000:    YES   
*:           4066:NCNC1=NC(=NC(=N1)NCN)N(CN)CN                                                                                                                                                                                                         :     19.7993:     16.3380:     25.7352:     -9.3972:      0.0001:    YES   
*:           4069:CC(C)NCC(C)(C)N                                                                                                                                                                                                                      :      3.1425:      8.1510:      7.3206:      0.8304:      0.0000:    YES   
*:           4072:NCCCCCCCN                                                                                                                                                                                                                            :      2.8439:      8.3700:      6.9905:      1.3795:      0.0000:    YES   
*:           4085:[O-][N+](=O)C1=CC2=C(NC(=S)S2)C=C1                                                                                                                                                                                                   :      3.9814:      7.3200:      8.2481:     -0.9281:      0.0001:    YES   
*:           4087:[O-][N+](=O)C1=CC=CC(=C1)N=C=O                                                                                                                                                                                                       :      4.0673:      6.0370:      8.3431:     -2.3061:      0.0000:    YES   
*:           4088:[O-][N+](=O)C1=CC=C(C=C1)N=C=O                                                                                                                                                                                                       :      3.9802:      6.0370:      8.2468:     -2.2098:      0.0000:    YES   
*:           4092:OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                     :      8.0362:      9.1560:     12.7308:     -3.5748:      0.0001:    YES   
*:           4094:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N=[N+]=[N-]                                                                                                                                                                                            :      5.1722:      9.6880:      9.5645:      0.1235:      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   
*:           4100:OC(=O)C1=CC(=O)C(=C(O1)C(O)=O)O                                                                                                                                                                                                      :     10.9357:     14.3390:     15.9363:     -1.5973:      0.0000:    YES   
*:           4108:O=C1NC2=CC=CC=C2O1                                                                                                                                                                                                                   :      4.2677:      7.4370:      8.5646:     -1.1276:      0.0000:    YES   
*:           4123:OC1=CC=C(C=C1C=O)[N+]([O-])=O                                                                                                                                                                                                        :      3.5135:      8.1590:      7.7308:      0.4282:      0.0000:    YES   
*:           4125:OC(=O)C1=CC(=CN=C1)C(O)=O                                                                                                                                                                                                            :      6.9284:     14.5440:     11.5061:      3.0379:      0.0000:    YES   
*:           4128:OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.7345:      9.3690:      7.9751:      1.3939:      0.0000:    YES   
*:           4133:OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O                                                                                                                                                                                                     :      5.3511:     10.2520:      9.7623:      0.4897:      0.0000:    YES   
*:           4136:OC(=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                     :      5.3692:     10.2930:      9.7824:      0.5106:      0.0000:    YES   
*:           4137:OC(=O)C1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                                                                                                   :      6.2164:      9.8510:     10.7189:     -0.8679:      0.0000:    YES   
*:           4138:OS(=O)(=O)C1=C(C=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                             :      6.4377:     13.6060:     10.9636:      2.6424:      0.0001:    YES   
*:           4141:S=C=NC1=CC=CC=C1                                                                                                                                                                                                                     :      0.5846:      3.1070:      4.4928:     -1.3858:      0.0000:    YES   
*:           4144:S=C1NC2=CC=CC=C2S1                                                                                                                                                                                                                   :      1.9110:      4.9170:      5.9592:     -1.0422:      0.0001:    YES   
*:           4147:OC1=C2C=CC=CC2=NN=N1                                                                                                                                                                                                                 :      3.8947:     10.9240:      8.1522:      2.7718:      0.0000:    YES   
*:           4148:O=NN1C=NC2=CC=CC=C12                                                                                                                                                                                                                 :      4.5787:      7.8330:      8.9085:     -1.0755:      0.0001:    YES   
*:           4151:[O-][N+](=O)C1=CC2=C(NN=C2)C=C1                                                                                                                                                                                                      :      5.5878:      8.8480:     10.0240:     -1.1760:      0.0001:    YES   
*:           4153:[O-][N+](=O)C1=C(NC#N)C=CC=C1                                                                                                                                                                                                        :      7.0164:      5.8010:     11.6034:     -5.8024:      0.0001:    YES   
*:           4154:[O-][N+](=O)C1=CC2=C(C=C1)C=NN2                                                                                                                                                                                                      :      5.1337:      8.8480:      9.5220:     -0.6740:      0.0001:    YES   
*:           4156:[O-][N+](=O)C1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                                                                   :      6.1979:     11.3200:     10.6985:      0.6215:      0.0001:    YES   
*:           4157:[O-][N+](=O)C1=CC2=C(NC(=S)N2)C=C1                                                                                                                                                                                                   :      5.8284:      9.0650:     10.2900:     -1.2250:      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   
*:           4171:CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      9.2517:      8.5670:     14.0746:     -5.5076:      0.0001:    YES   
*:           4172:N#CCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                               :      8.9158:     13.0300:     13.7032:     -0.6732:      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   
*:           4175:NC1=CC=CC(=C1)C#N                                                                                                                                                                                                                    :      4.4594:      7.7350:      8.7765:     -1.0415:      0.0001:    YES   
*:           4195:NC1=CC(=CC=C1C(O)=O)[N+]([O-])=O                                                                                                                                                                                                     :      7.2872:     12.8210:     11.9027:      0.9183:      0.0001:    YES   
*:           4224:OC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                                            :      8.0140:     12.9240:     12.7063:      0.2177:      0.0001:    YES   
*:           4241:NC1=NC(=C2N=CNC2=N1)SCC#N                                                                                                                                                                                                            :     10.8158:     12.9320:     15.8038:     -2.8718:      0.0001:    YES   
*:           4242:O=CC1=CC=CC=C1                                                                                                                                                                                                                       :      0.6127:      4.8730:      4.5239:      0.3491:      0.0000:    YES   
*:           4249:O=CC=CC1=CC=CO1                                                                                                                                                                                                                      :      1.3595:      5.7960:      5.3495:      0.4465:      0.0000:    YES   
*:           4261:OC(=O)C=CC1=CC=CO1                                                                                                                                                                                                                   :      2.9535:      7.8890:      7.1117:      0.7773:      0.0000:    YES   
*:           4267:OC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                                              :      7.1704:     11.8300:     11.7737:      0.0563:      0.0000:    YES   
*:           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   
*:           4279:OS(=O)(=O)C1=C(C=O)C=CC=C1                                                                                                                                                                                                           :      4.9099:     11.2030:      9.2745:      1.9285:      0.0000:    YES   
*:           4281:OC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                           :      9.5346:     18.9140:     14.3873:      4.5267:      0.0000:    YES   
*:           4289:C=CC1=CC=CC=N1                                                                                                                                                                                                                       :      0.7090:      5.4410:      4.6304:      0.8106:      0.0000:    YES   
*:           4292:CC(=O)C1=CC=CN=C1                                                                                                                                                                                                                    :      2.6246:      7.8930:      6.7481:      1.1449:      0.0000:    YES   
*:           4293:NC(=O)C1=CC=CC=C1                                                                                                                                                                                                                    :      3.3243:      8.6560:      7.5216:      1.1344:      0.0000:    YES   
*:           4303:NC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                                 :      5.8062:      9.5380:     10.2654:     -0.7274:      0.0000:    YES   
*:           4319:O=NOCC1=CC=CC=C1                                                                                                                                                                                                                     :      2.2033:      5.2770:      6.2823:     -1.0053:      0.0001:    YES   
*:           4321:ON=CC1=C(O)C=CC=C1                                                                                                                                                                                                                   :      4.7043:     10.4290:      9.0473:      1.3817:      0.0001:    YES   
*:           4323:CC1=CC(=CC=C1O)[N+]([O-])=O                                                                                                                                                                                                          :      3.3243:      8.6130:      7.5216:      1.0914:      0.0000:    YES   
*:           4324:NC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                                              :      8.0832:     11.2990:     12.7828:     -1.4838:      0.0000:    YES   
*:           4325:CC1=CC(=C(C=C1)[N+]([O-])=O)O                                                                                                                                                                                                        :      4.1896:      5.1120:      8.4782:     -3.3662:      0.0000:    YES   
*:           4330:CC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                                        :      4.1896:      5.1120:      8.4782:     -3.3662:      0.0000:    YES   
*:           4332:OCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                          :      2.3837:      9.0670:      6.4817:      2.5853:      0.0000:    YES   
*:           4344:CC1=C(C=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                                        :      4.1025:      8.6130:      8.3819:      0.2311:      0.0000:    YES   
*:           4346:ONC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                                :      7.1289:     13.1150:     11.7277:      1.3873:      0.0001:    YES   
*:           4347:NC(=O)C1=C(O)C=CC=C1O                                                                                                                                                                                                                :      7.1308:     10.4200:     11.7298:     -1.3098:      0.0000:    YES   
*:           4348:CC1=C(O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                        :      4.1025:      8.6130:      8.3819:      0.2311:      0.0000:    YES   
*:           4352:CCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                       :      4.3269:      7.2900:      8.6301:     -1.3401:      0.0000:    YES   
*:           4356:NS(=O)(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                        :      5.8618:     11.0710:     10.3269:      0.7441:      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   
*:           4372:NC1=CC2=NNC=C2C=C1                                                                                                                                                                                                                   :      6.2152:      9.8960:     10.7176:     -0.8216:      0.0000:    YES   
*:           4375:NC1=C2NN=CC2=CC=C1                                                                                                                                                                                                                   :      5.2879:      9.8960:      9.6925:      0.2035:      0.0000:    YES   
*:           4398:NNC1=NC2=CC=CC=C2S1                                                                                                                                                                                                                  :      6.3301:     12.2580:     10.8446:      1.4134:      0.0001:    YES   
*:           4407:NC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                            :     10.2004:     16.4660:     15.1234:      1.3426:      0.0001:    YES   
*:           4408:NC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                                            :      9.1316:     14.6140:     13.9418:      0.6722:      0.0001:    YES   
*:           4418:NC(=O)NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                              :     12.8526:     15.7640:     18.0554:     -2.2914:      0.0001:    YES   
*:           4424:NN=CC1=CC=CC=C1                                                                                                                                                                                                                      :      2.3470:      6.1280:      6.4411:     -0.3131:      0.0000:    YES   
*:           4427:NC(=O)NC1=CC=CC=C1                                                                                                                                                                                                                   :      5.8717:      9.6970:     10.3379:     -0.6409:      0.0000:    YES   
*:           4428:NC1=CC=CC(=C1)NC=O                                                                                                                                                                                                                   :      5.5798:     11.5240:     10.0151:      1.5089:      0.0000:    YES   
*:           4436:CC1=C(C=NC=C1)C(N)=O                                                                                                                                                                                                                 :      4.4560:     11.4950:      8.7728:      2.7222:      0.0000:    YES   
*:           4440:NC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                                 :      5.4477:     12.1060:      9.8691:      2.2369:      0.0000:    YES   
*:           4444:NC(=S)NC1=CC=C(O)C=C1                                                                                                                                                                                                                :      5.9967:     11.0420:     10.4760:      0.5660:      0.0000:    YES   
*:           4448:CC1=CC=CC(=C1N)[N+]([O-])=O                                                                                                                                                                                                          :      3.2188:      6.7420:      7.4050:     -0.6630:      0.0000:    YES   
*:           4449:NNC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                                :      7.5453:     15.0170:     12.1881:      2.8289:      0.0000:    YES   
*:           4453:CC1=CC(=C(N)C=C1)[N+]([O-])=O                                                                                                                                                                                                        :      3.8311:      6.7420:      8.0819:     -1.3399:      0.0000:    YES   
*:           4461:CC1=C(C=CC=C1N)[N+]([O-])=O                                                                                                                                                                                                          :      3.1317:      8.0810:      7.3087:      0.7723:      0.0000:    YES   
*:           4462:OC1=NC(=C2CCCC2=N1)O                                                                                                                                                                                                                 :      5.6061:     13.6480:     10.0442:      3.6038:      0.0000:    YES   
*:           4481:CCSC1=NC(=CC(=N1)O)C(O)=O                                                                                                                                                                                                            :      8.7646:     14.0360:     13.5361:      0.4999:      0.0000:    YES   
*:           4482:COC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                                            :      8.0283:     11.6540:     12.7221:     -1.0681:      0.0000:    YES   
*:           4483:CCOC(=O)C1=CC(=NC(=N1)S)O                                                                                                                                                                                                            :      5.7753:     11.0090:     10.2313:      0.7777:      0.0000:    YES   
*:           4487:COC(=O)C1=C(N=CN1)C(=O)OC                                                                                                                                                                                                            :      7.8330:      9.8070:     12.5061:     -2.6991:      0.0000:    YES   
*:           4491:CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      4.8812:      8.4370:      9.2428:     -0.8058:      0.0001:    YES   
*:           4495:NC(=S)CC1=CC=NC=C1                                                                                                                                                                                                                   :      2.1483:      9.1670:      6.2216:      2.9454:      0.0000:    YES   
*:           4496:NC(=S)CC1=CC=CC=N1                                                                                                                                                                                                                   :      1.2173:      9.1670:      5.1922:      3.9748:      0.0000:    YES   
*:           4502:CN1N=NC2=C1C=CC(=C2)N                                                                                                                                                                                                                :      6.3668:      8.9550:     10.8853:     -1.9303:      0.0001:    YES   
*:           4508:CN1C=NC2=C(C=NN2C)C1=O                                                                                                                                                                                                               :      7.0702:     10.9320:     11.6629:     -0.7309:      0.0001:    YES   
*:           4512:CC1=NC2=C(CNC(=O)N2)C=N1                                                                                                                                                                                                             :      8.1607:     13.0140:     12.8684:      0.1456:      0.0001:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                                               :      6.1782:      8.6400:     10.6767:     -2.0367:      0.0001:    YES   
*:           4515:CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                 :      6.6022:      9.8480:     11.1454:     -1.2974:      0.0001:    YES   
*:           4517:CN1C=NC2=C(N(C)C=N2)C1=O                                                                                                                                                                                                             :      7.3108:     10.9240:     11.9288:     -1.0048:      0.0001:    YES   
*:           4523:CSC1=NC(=C2N=C(C)NC2=N1)O                                                                                                                                                                                                            :      8.9091:     13.5870:     13.6958:     -0.1088:      0.0001:    YES   
*:           4524:COC1=C2N=C(NC2=NC=N1)SC                                                                                                                                                                                                              :      7.2130:     11.5060:     11.8207:     -0.3147:      0.0001:    YES   
*:           4533:CCN1C=NC2=C1N=C(O)N=C2O                                                                                                                                                                                                              :      9.2635:     16.2150:     14.0877:      2.1273:      0.0001:    YES   
*:           4541:NCC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                   :      9.0414:     13.7100:     13.8421:     -0.1321:      0.0001:    YES   
*:           4551:CSC1=C2NN=C(C)C2=NC=N1                                                                                                                                                                                                               :      5.8238:      9.6130:     10.2849:     -0.6719:      0.0001:    YES   
*:           4560:CSC1=NC(=C2N=C(C)NC2=N1)S                                                                                                                                                                                                            :      7.2422:      9.0280:     11.8530:     -2.8250:      0.0001:    YES   
*:           4566:CSCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                :      8.1002:     11.6200:     12.8015:     -1.1815:      0.0001:    YES   
*:           4570:NNC(=O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                           :     11.9396:     18.8450:     17.0461:      1.7989:      0.0001:    YES   
*:           4573:CN1C(=O)N(C)C2=C(N=NC(=N2)N)C1=O                                                                                                                                                                                                     :     11.6005:     12.1770:     16.6712:     -4.4942:      0.0001:    YES   
*:           4575:CN1C(=O)N(C)C2=C(N=C(NN=O)N2)C1=O                                                                                                                                                                                                    :     13.0274:     16.1350:     18.2487:     -2.1137:      0.0001:    YES   
*:           4579:COC1=CC=CC=C1                                                                                                                                                                                                                        :      0.7702:      3.4960:      4.6980:     -1.2020:      0.0000:    YES   
*:           4589:CC1=CC(=CC(=C1)O)O                                                                                                                                                                                                                   :      5.0259:     10.1910:      9.4028:      0.7882:      0.0000:    YES   
*:           4591:CC(=O)CC1=CC=CO1                                                                                                                                                                                                                     :      1.9112:      5.3990:      5.9594:     -0.5604:      0.0000:    YES   
*:           4593:CCC(=O)C1=CC=CO1                                                                                                                                                                                                                     :      1.9112:      4.8860:      5.9594:     -1.0734:      0.0000:    YES   
*:           4594:CC=C[CH]1OC(=O)C=C1                                                                                                                                                                                                                  :      1.5076:      4.0040:      5.5132:     -1.5092:      0.0000:    YES   
*:           4597:CS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                                :      3.4046:      5.9030:      7.6104:     -1.7074:      0.0000:    YES   
*:           4601:OC(=O)[CH]1CCC(=O)C1=C                                                                                                                                                                                                               :      3.2840:      9.7500:      7.4771:      2.2729:      0.0000:    YES   
*:           4604:O=C1OC(=O)[CH]2CC[CH]1C2                                                                                                                                                                                                             :      1.9972:      4.7900:      6.0545:     -1.2645:      0.0000:    YES   
*:           4606:COS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                               :      3.5605:      6.0940:      7.7828:     -1.6888:      0.0000:    YES   
*:           4608:OS(=O)(=O)SCC1=CC=CC=C1                                                                                                                                                                                                              :      4.2577:      8.8040:      8.5536:      0.2504:      0.0000:    YES   
*:           4617:O[CH](C1=C(O)C=CC=C1)S(O)(=O)=O                                                                                                                                                                                                      :      9.1566:     17.4120:     13.9694:      3.4426:      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   
*:           4619:OC(=O)C(CC(C(O)=O)C(O)=O)C(O)=O                                                                                                                                                                                                      :     11.6024:     21.4010:     16.6734:      4.7276:      0.0000:    YES   
*:           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   
*:           4650:CC1=CC(=NC(=C1)O)C                                                                                                                                                                                                                   :      4.4688:      9.0490:      8.7869:      0.2621:      0.0000:    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   
*:           4672:NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                                               :      2.4082:      6.7670:      6.5088:      0.2582:      0.0001:    YES   
*:           4673:C[C](N)(C(O)=O)C1=CC=CS1                                                                                                                                                                                                             :      6.5498:     10.1840:     11.0876:     -0.9036:      0.0001:    YES   
*:           4678:CC1=CC(=C(N)C=C1)S(O)(=O)=O                                                                                                                                                                                                          :      7.2854:     12.0080:     11.9008:      0.1072:      0.0000:    YES   
*:           4679:CC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                          :      7.2854:     12.0080:     11.9008:      0.1072:      0.0000:    YES   
*:           4684:N[CH]([CH](O)C1=CC=CO1)C(O)=O                                                                                                                                                                                                        :      7.9945:     14.3570:     12.6847:      1.6723:      0.0000:    YES   
*:           4685:CCOC(=O)C1=C(C)C(=O)ON1                                                                                                                                                                                                              :      6.0473:      7.6480:     10.5320:     -2.8840:      0.0001:    YES   
*:           4698:NNC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                                :      7.1869:     14.4850:     11.7918:      2.6932:      0.0000:    YES   
*:           4708:CN(CC1=CC=NC=C1)N=O                                                                                                                                                                                                                  :      5.6083:      9.6640:     10.0467:     -0.3827:      0.0000:    YES   
*:           4726:NNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                                  :      5.2540:      9.4390:      9.6549:     -0.2159:      0.0000:    YES   
*:           4729:NC1=NC(=C2CCCC2=N1)S                                                                                                                                                                                                                 :      5.0569:      5.0070:      9.4370:     -4.4300:      0.0001:    YES   
*:           4730:CC(=NNC(N)=S)C1=CC=CS1                                                                                                                                                                                                               :      5.0836:      7.6090:      9.4665:     -1.8575:      0.0001:    YES   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                                                                               :      5.2314:      7.6900:      9.6300:     -1.9400:      0.0001:    YES   
*:           4733:CNC1=C2C=NNC2=NC(=N1)C                                                                                                                                                                                                               :      9.2173:     12.7770:     14.0365:     -1.2595:      0.0001:    YES   
*:           4736:CCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                                 :      8.6783:     12.6970:     13.4407:     -0.7437:      0.0001:    YES   
*:           4738:CNC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                               :      8.5008:     11.4830:     13.2444:     -1.7614:      0.0001:    YES   
*:           4739:CN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                                               :      8.2543:     11.5090:     12.9719:     -1.4629:      0.0001:    YES   
*:           4746:CN(C)C1=NC2=CN=CN=C2N1                                                                                                                                                                                                               :      8.5008:     11.5000:     13.2444:     -1.7444:      0.0001:    YES   
*:           4753:CCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                                              :      8.9051:     12.1340:     13.6914:     -1.5574:      0.0001:    YES   
*:           4758:NC1=NC(=C2N=CNC2=N1)SCCO                                                                                                                                                                                                             :      9.7191:     13.8630:     14.5912:     -0.7282:      0.0001:    YES   
*:           4761:CN1C(=O)N(C)C2=C(NC(=N)N2)C1=O                                                                                                                                                                                                       :     11.8723:     14.2320:     16.9717:     -2.7397:      0.0001:    YES   
*:           4772:CCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                              :      9.1101:      9.4260:     13.9180:     -4.4920:      0.0001:    YES   
*:           4775:CSC1=C2N=C(C)NC2=NC(=N1)N                                                                                                                                                                                                            :      8.6861:      9.5060:     13.4493:     -3.9433:      0.0001:    YES   
*:           4791:O[CH]1CN=C2C=CC=CN2C1                                                                                                                                                                                                                :      4.7550:     10.2270:      9.1033:      1.1237:      0.0000:    YES   
*:           4797:CCOC(CC)=C(C#N)C#N                                                                                                                                                                                                                   :      4.1627:      7.1040:      8.4485:     -1.3445:      0.0001:    YES   
*:           4798:CC1=CC=C(C=N1)C(C)=NO                                                                                                                                                                                                                :      2.8068:      9.1640:      6.9495:      2.2145:      0.0001:    YES   
*:           4801:NC(=O)CC1=CC=C(N)C=C1                                                                                                                                                                                                                :      5.3017:     12.4960:      9.7077:      2.7883:      0.0000:    YES   
*:           4811:COC1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                               :      6.5588:     10.9240:     11.0974:     -0.1734:      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   
*:           4840:COC(=O)NN=C(C)C1=CC=CO1                                                                                                                                                                                                              :      5.1309:      7.9470:      9.5188:     -1.5718:      0.0000:    YES   
*:           4844:OCCNC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                        :      5.1506:     10.7570:      9.5406:      1.2164:      0.0000:    YES   
*:           4846:COC1=CC(=C(C)C=C1N)[N+]([O-])=O                                                                                                                                                                                                      :      3.6046:      9.3100:      7.8316:      1.4784:      0.0001:    YES   
*:           4850:CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                       :      6.3160:     12.3150:     10.8291:      1.4859:      0.0001:    YES   
*:           4853:CCOC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                                           :      7.8823:     11.5300:     12.5606:     -1.0306:      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   
*:           4876:CSC1=NC(=C2CCCC2=N1)S                                                                                                                                                                                                                :      4.0743:      5.0510:      8.3508:     -3.2998:      0.0001:    YES   
*:           4878:CCCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                                                :      6.4562:      9.7240:     10.9840:     -1.2600:      0.0001:    YES   
*:           4880:NC(=N)NC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                           :      8.9724:     17.2760:     13.7658:      3.5102:      0.0000:    YES   
*:           4886:C[CH]([CH](C#N)C(N)=O)[CH](C#N)C(N)=O                                                                                                                                                                                                :      9.8342:     17.9670:     14.7185:      3.2485:      0.0001:    YES   
*:           4889:CN1C=NC2=C1N(C)C(=O)N(C)C2=O                                                                                                                                                                                                         :      9.3070:     10.4460:     14.1356:     -3.6896:      0.0001:    YES   
*:           4890:NNC(=O)C1=CC=C(C=C1)C(=O)NN                                                                                                                                                                                                          :      9.8873:     16.5990:     14.7773:      1.8217:      0.0000:    YES   
*:           4896:OC[CH](O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                         :     10.0167:     15.2750:     14.9203:      0.3547:      0.0001:    YES   
*:           4919:CSCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                               :      7.9541:     11.4960:     12.6401:     -1.1441:      0.0001:    YES   
*:           4927:ON(O)NC(=N)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                             :     13.5908:     21.4760:     18.8715:      2.6045:      0.0001:    YES   
*:           4930:CC1=C(CO)C=CC=C1                                                                                                                                                                                                                     :      1.5407:      6.6200:      5.5498:      1.0702:      0.0000:    YES   
*:           4931:CC1=C(C)C=C(O)C=C1                                                                                                                                                                                                                   :      2.4573:      6.1660:      6.5631:     -0.3971:      0.0000:    YES   
*:           4939:COCC1=CC=CC=C1                                                                                                                                                                                                                       :      0.6242:      4.1570:      4.5366:     -0.3796:      0.0000:    YES   
*:           4945:C[CH](O)C1=CC=CC=C1                                                                                                                                                                                                                  :      2.3775:      6.5390:      6.4750:      0.0640:      0.0000:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                                                                                    :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4954:COC1=C(O)C(=CC=C1)C                                                                                                                                                                                                                  :      3.6451:      7.4370:      7.8762:     -0.4392:      0.0000:    YES   
*:           4956:COC1=CC(=CC=C1)OC                                                                                                                                                                                                                    :      2.7285:      4.7240:      6.8630:     -2.1390:      0.0000:    YES   
*:           4959:COC1=C(OC)C=CC=C1                                                                                                                                                                                                                    :      2.1311:      4.7240:      6.2025:     -1.4785:      0.0000:    YES   
*:           4960:CCCC(=O)C1=CC=CO1                                                                                                                                                                                                                    :      1.7652:      4.7620:      5.7980:     -1.0360:      0.0000:    YES   
*:           4962:CC1=C(O)C(=CC(=C1)O)C                                                                                                                                                                                                                :      5.6237:     10.1490:     10.0637:      0.0853:      0.0000:    YES   
*:           4965:CC1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                                                                                             :      2.3885:      5.8600:      6.4871:     -0.6271:      0.0000:    YES   
*:           4966:COC1=CC(=CC=C1O)CO                                                                                                                                                                                                                   :      3.5428:     11.8730:      7.7632:      4.1098:      0.0000:    YES   
*:           4967:O=C1OC(=O)[CH]2CCCC[CH]12                                                                                                                                                                                                            :      1.8194:      4.6680:      5.8580:     -1.1900:      0.0001:    YES   
*:           4972:CCCOC(=O)C1=CC=CO1                                                                                                                                                                                                                   :      2.3555:      4.2150:      6.4506:     -2.2356:      0.0000:    YES   
*:           4982:OC[CH]1CO[CH](O1)C2=CC=CO2                                                                                                                                                                                                           :      4.9506:     10.0590:      9.3195:      0.7395:      0.0000:    YES   
*:           4986:CS(=O)(=O)OCC1=CC(=O)C(=CO1)OS(C)(=O)=O                                                                                                                                                                                              :     10.6476:     12.0510:     15.6177:     -3.5667:      0.0001:    YES   
*:           4987:SCCC1=CC=CC=C1                                                                                                                                                                                                                       :      0.6247:      3.5530:      4.5371:     -0.9841:      0.0000:    YES   
*:           4993:CC1=CC=C(CN)C=C1                                                                                                                                                                                                                     :      2.5228:      6.1710:      6.6356:     -0.4646:      0.0000:    YES   
*:           5002:C[CH](N)C1=CC=CC=C1                                                                                                                                                                                                                  :      2.0191:      6.0900:      6.0787:      0.0113:      0.0000:    YES   
*:           5005:CNC1=CC(=CC=C1)C                                                                                                                                                                                                                     :      3.4858:      5.3360:      7.7002:     -2.3642:      0.0000:    YES   
*:           5006:NCCC1=CC=CC=C1                                                                                                                                                                                                                       :      1.9145:      6.0900:      5.9631:      0.1269:      0.0000:    YES   
*:           5009:CC1=CC(=CC(=C1)N)C                                                                                                                                                                                                                   :      2.7834:      5.6350:      6.9236:     -1.2886:      0.0000:    YES   
*:           5011:CC1=C(C)C=C(N)C=C1                                                                                                                                                                                                                   :      2.0988:      5.6350:      6.1668:     -0.5318:      0.0000:    YES   
*:           5014:N#C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                              :      1.2731:      4.4880:      5.2540:     -0.7660:      0.0001:    YES   
*:           5017:CCOC1=CC=C(N)C=C1                                                                                                                                                                                                                    :      2.7476:      6.8240:      6.8841:     -0.0601:      0.0000:    YES   
*:           5018:NC1=C(CCO)C=CC=C1                                                                                                                                                                                                                    :      3.4214:      9.9910:      7.6290:      2.3620:      0.0000:    YES   
*:           5025:CCOC1=CC(=CC=C1)N                                                                                                                                                                                                                    :      2.6783:      6.8240:      6.8074:      0.0166:      0.0000:    YES   
*:           5026:CCOC1=C(N)C=CC=C1                                                                                                                                                                                                                    :      2.7476:      6.8240:      6.8841:     -0.0601:      0.0000:    YES   
*:           5028:CC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                                :      7.8170:     12.9960:     12.4884:      0.5076:      0.0000:    YES   
*:           5029:CN1C(=CC(=C1C)C=O)C                                                                                                                                                                                                                  :      3.1685:      6.2310:      7.3494:     -1.1184:      0.0000:    YES   
*:           5032:CCCC1=C(O)C=CC=N1                                                                                                                                                                                                                    :      2.7656:      8.8450:      6.9040:      1.9410:      0.0000:    YES   
*:           5039:NC1=C(SCCO)C=CC=C1                                                                                                                                                                                                                   :      3.9459:     11.5700:      8.2088:      3.3612:      0.0000:    YES   
*:           5040:CCOC1=CC(=C(N)C=C1)S                                                                                                                                                                                                                 :      3.3578:      7.8390:      7.5587:      0.2803:      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   
*:           5045:NOCCOC1=CC=CC=C1                                                                                                                                                                                                                     :      2.9145:      7.8960:      7.0686:      0.8274:      0.0001:    YES   
*:           5047:CCOC(=O)C(C#N)=C(C)C                                                                                                                                                                                                                 :      3.5667:      6.1730:      7.7896:     -1.6166:      0.0001:    YES   
*:           5053:CCC1=C(C)C=C(O)N=C1O                                                                                                                                                                                                                 :      4.5973:     12.9100:      8.9290:      3.9810:      0.0000:    YES   
*:           5057:CCOC(=O)C1=CNC=C1C                                                                                                                                                                                                                   :      4.9267:      7.0680:      9.2931:     -2.2251:      0.0000:    YES   
*:           5059:CCCOC(=O)N1C=CC=C1                                                                                                                                                                                                                   :      2.9596:      4.5930:      7.1184:     -2.5254:      0.0000:    YES   
*:           5067:CC1=CC(=C(C)C=C1)S(N)(=O)=O                                                                                                                                                                                                          :      4.5990:      6.2890:      8.9309:     -2.6419:      0.0000:    YES   
*:           5070:CCOC(=O)NCC1=CC=CS1                                                                                                                                                                                                                  :      5.0223:      8.2960:      9.3988:     -1.1028:      0.0000:    YES   
*:           5074:ON1C(=O)[CH]2CCCC[CH]2C1=O                                                                                                                                                                                                           :      4.4804:     10.1580:      8.7997:      1.3583:      0.0001:    YES   
*:           5079:CCOC(=O)NCC1=CC=CO1                                                                                                                                                                                                                  :      4.9029:      8.0320:      9.2669:     -1.2349:      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   
*:           5088:CC1=C(N)C(=CC(=C1)S(O)(=O)=O)C                                                                                                                                                                                                       :      7.9703:     11.9670:     12.6579:     -0.6909:      0.0000:    YES   
*:           5091:CCOC(=O)[CH]1CN(C)C(=O)C1=O                                                                                                                                                                                                          :      5.6078:     12.5240:     10.0461:      2.4779:      0.0000:    YES   
*:           5093:COC1=C(NCS(O)(=O)=O)C=CC=C1                                                                                                                                                                                                          :      8.8782:     10.7030:     13.6616:     -2.9586:      0.0000:    YES   
*:           5094:CCOC1=C(N)C=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                        :      7.7297:     13.1560:     12.3919:      0.7641:      0.0000:    YES   
*:           5095:CCOC(=O)C(=NOC(C)=O)C(C)=O                                                                                                                                                                                                           :      4.4143:      7.9140:      8.7267:     -0.8127:      0.0001:    YES   
*:           5096:COC(=O)CCC(=O)C(=NO)C(=O)OC                                                                                                                                                                                                          :      7.7570:     12.3500:     12.4221:     -0.0721:      0.0001:    YES   
*:           5104:NC1=CC2=C(NCCN2)C=C1                                                                                                                                                                                                                 :      7.2007:     12.2970:     11.8071:      0.4899:      0.0000:    YES   
*:           5105:NNC(=O)CCC1=CC=NC=C1                                                                                                                                                                                                                 :      6.0984:     14.1840:     10.5884:      3.5956:      0.0000:    YES   
*:           5107:COC1=C2CCCC2=NC(=N1)N                                                                                                                                                                                                                :      5.0644:      5.8510:      9.4454:     -3.5944:      0.0000:    YES   
*:           5110:CN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                               :      8.5159:     10.7640:     13.2611:     -2.4971:      0.0000:    YES   
*:           5111:CC1=CC=CC(=C1)NNC(N)=O                                                                                                                                                                                                               :      7.5028:     12.0320:     12.1411:     -0.1091:      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   
*:           5129:OC[CH]1O[CH]([CH](O)[CH]1O)N2N=CC(=O)NC2=O                                                                                                                                                                                           :     13.0434:     17.2060:     18.2664:     -1.0604:      0.0001:    YES   
*:           5132:CCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                              :      8.1083:     11.3680:     12.8105:     -1.4425:      0.0001:    YES   
*:           5137:CN(C)C1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                            :      7.9308:     10.1710:     12.6142:     -2.4432:      0.0001:    YES   
*:           5142:CCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                                              :      8.3548:     11.3610:     13.0830:     -1.7220:      0.0001:    YES   
*:           5148:CCCOC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                             :      8.5103:      9.6250:     13.2549:     -3.6299:      0.0001:    YES   
*:           5152:OCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                               :      9.2953:     17.0110:     14.1228:      2.8882:      0.0001:    YES   
*:           5155:ON(O)NC(=N)NN=CC1=CC=CC=C1                                                                                                                                                                                                           :     12.1501:     19.0730:     17.2788:      1.7942:      0.0001:    YES   
*:           5156:CN1C(=O)N(C)C2=C(N(C)C(=N)N2)C1=O                                                                                                                                                                                                    :     11.3022:     13.8890:     16.3415:     -2.4525:      0.0001:    YES   
*:           5163:NC(=N)NC(=N)NC1=CC=C(C=C1)S(O)(=O)=O                                                                                                                                                                                                 :     14.1510:     22.3890:     19.4909:      2.8981:      0.0001:    YES   
*:           5172:CCCN1C=NC2=C1N=C(N)N=C2S                                                                                                                                                                                                             :      7.5991:      7.4520:     12.2475:     -4.7955:      0.0001:    YES   
*:           5175:CCC1=C(N)C=C(C)N=C1                                                                                                                                                                                                                  :      2.9142:      8.3950:      7.0683:      1.3267:      0.0000:    YES   
*:           5179:CC1=C(C)C=C(N)C(=C1)N                                                                                                                                                                                                                :      4.1529:      9.0870:      8.4377:      0.6493:      0.0000:    YES   
*:           5180:NNCCC1=CC=CC=C1                                                                                                                                                                                                                      :      3.6537:      8.4700:      7.8858:      0.5842:      0.0000:    YES   
*:           5183:CNCCC1=CC=CC=N1                                                                                                                                                                                                                      :      3.1967:      8.6330:      7.3805:      1.2525:      0.0000:    YES   
*:           5184:CC1=C(C)N=C(C)C(=N1)C                                                                                                                                                                                                                :      1.5212:      5.3640:      5.5282:     -0.1642:      0.0000:    YES   
*:           5188:CC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                             :      9.7355:     16.0860:     14.6095:      1.4765:      0.0000:    YES   
*:           5194:CCC1=NC(=C(CC(N)=O)S1)C                                                                                                                                                                                                              :      5.2082:     11.9830:      9.6044:      2.3786:      0.0000:    YES   
*:           5195:O=C=NCCCCCCN=C=O                                                                                                                                                                                                                     :      2.7226:      4.3190:      6.8564:     -2.5374:      0.0000:    YES   
*:           5196:O=C1N[CH]2CCCC[CH]2C(=O)N1                                                                                                                                                                                                           :      4.0603:      9.8450:      8.3353:      1.5097:      0.0001:    YES   
*:           5200:O=C1N[CH](C2CCCC2)C(=O)N1                                                                                                                                                                                                            :      4.5581:      8.5450:      8.8856:     -0.3406:      0.0000:    YES   
*:           5203:C[N+]1=CC=CC(=C1)CC(=O)NO                                                                                                                                                                                                            :     11.4857:     19.2970:     16.5443:      2.7527:      0.0001:    YES   
*:           5205:CN1C(=O)NC2(CCCC2)C1=O                                                                                                                                                                                                               :      6.5197:      8.3260:     11.0542:     -2.7282:      0.0000:    YES   
*:           5207:CCOC1=CN=C(OCC)N=C1                                                                                                                                                                                                                  :      4.1274:      6.7850:      8.4095:     -1.6245:      0.0000:    YES   
*:           5210:CCOC(=O)CN1C=NC(=C1)C                                                                                                                                                                                                                :      5.0451:      6.5540:      9.4240:     -2.8700:      0.0000:    YES   
*:           5222:CCCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                             :      7.4157:     11.3480:     12.0448:     -0.6968:      0.0000:    YES   
*:           5223:CCOC(=O)C(CCCC#N)=NO                                                                                                                                                                                                                 :      5.3884:      9.5670:      9.8036:     -0.2366:      0.0001:    YES   
*:           5231:CC[C]1(C)N(C(C)=O)C(=O)NC1=O                                                                                                                                                                                                         :      7.0203:     10.9240:     11.6077:     -0.6837:      0.0000:    YES   
*:           5232:ON1C(=O)N[CH]2CCCC[CH]2C1=O                                                                                                                                                                                                          :      6.2442:     11.7120:     10.7497:      0.9623:      0.0001:    YES   
*:           5238:C[CH](CC(O)=O)[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                     :      9.8933:     13.4400:     14.7838:     -1.3438:      0.0001:    YES   
*:           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   
*:           5250:CC(C)NC(=O)NC=C(C#N)C(N)=O                                                                                                                                                                                                           :     10.6274:     17.9360:     15.5954:      2.3406:      0.0001:    YES   
*:           5255:CNC1=NC(=C2C=NN(C)C2=N1)NC                                                                                                                                                                                                           :     11.1947:     11.0510:     16.2226:     -5.1716:      0.0001:    YES   
*:           5256:CNC1=C2N=CNC2=NC(=N1)N(C)C                                                                                                                                                                                                           :     11.4412:     11.0610:     16.4951:     -5.4341:      0.0001:    YES   
*:           5261:CN1N=C(CCN)C2=C1N=CN=C2N                                                                                                                                                                                                             :      8.5129:     15.6540:     13.2578:      2.3962:      0.0001:    YES   
*:           5262:CCN(CC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                                             :      8.3619:     11.6520:     13.0909:     -1.4389:      0.0001:    YES   
*:           5267:CCCCN1N=NC2=C1N=C(N)N=C2O                                                                                                                                                                                                            :      9.0089:     12.2870:     13.8062:     -1.5192:      0.0001:    YES   
*:           5269:CCCCOC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                                            :      8.5174:      9.9000:     13.2628:     -3.3628:      0.0001:    YES   
*:           5270:NC1=CC=C(C=C1)C=NNC(=N)NN(O)O                                                                                                                                                                                                        :     14.8300:     22.5240:     20.2416:      2.2824:      0.0001:    YES   
*:           5275:OC1(CCCCC1)C#C                                                                                                                                                                                                                       :      0.6628:      5.9710:      4.5792:      1.3918:      0.0001:    YES   
*:           5278:C[C](O)(C#C)C1CCC1                                                                                                                                                                                                                   :      1.6800:      5.9710:      5.7038:      0.2672:      0.0001:    YES   
*:           5285:CC1(C)CC(=CC(=C1)O)O                                                                                                                                                                                                                 :      4.3820:      4.9030:      8.6909:     -3.7879:      0.0000:    YES   
*:           5286:CC(C)C=C1CCOC1=O                                                                                                                                                                                                                     :      0.8451:      3.7540:      4.7808:     -1.0268:      0.0000:    YES   
*:           5292:C1C[CH]2O[CH]2C[CH]1[CH]3CO3                                                                                                                                                                                                         :      1.6085:      5.9470:      5.6248:      0.3222:      0.0001:    YES   
*:           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   
*:           5306:CC1(C)C(=O)C(C)(C)C1=O                                                                                                                                                                                                               :      1.4003:      7.4630:      5.3946:      2.0684:      0.0000:    YES   
*:           5308:CC(=O)OC(C)=C(C)C(C)=O                                                                                                                                                                                                               :      2.4766:      5.9170:      6.5844:     -0.6674:      0.0000:    YES   
*:           5309:CCOC(=O)[CH]1CCC(=O)C1                                                                                                                                                                                                               :      2.0155:      6.9140:      6.0747:      0.8393:      0.0000:    YES   
*:           5310:CCC(=O)C(C)=C1OCCO1                                                                                                                                                                                                                  :      1.9960:      5.9830:      6.0531:     -0.0701:      0.0000:    YES   
*:           5311:COC(=O)C1CCC(=O)CC1                                                                                                                                                                                                                  :      2.0485:      6.9140:      6.1111:      0.8029:      0.0000:    YES   
*:           5316:OC(=O)[CH]1OC12CCCCC2                                                                                                                                                                                                                :      2.5369:      7.9390:      6.6511:      1.2879:      0.0000:    YES   
*:           5317:C=CC(=O)OC[CH]1CCCO1                                                                                                                                                                                                                 :      2.6476:      6.8510:      6.7735:      0.0775:      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   
*:           5323:CCOC=C(C(C)=O)C(C)=O                                                                                                                                                                                                                 :      1.4729:      8.8660:      5.4748:      3.3912:      0.0000:    YES   
*:           5325:CCCCOC1=CS(=O)(=O)C=C1                                                                                                                                                                                                               :      3.5696:      5.2720:      7.7929:     -2.5209:      0.0000:    YES   
*:           5331:CCOC(=O)C=CC(=O)OCC                                                                                                                                                                                                                  :      3.8990:      6.6130:      8.1569:     -1.5439:      0.0000:    YES   
*:           5333:CC(C)CC(=CC(O)=O)C(O)=O                                                                                                                                                                                                              :      5.9919:     11.3050:     10.4707:      0.8343:      0.0000:    YES   
*:           5340:COC(=O)CCC(=O)CC(=O)OC                                                                                                                                                                                                               :      4.8835:      9.4280:      9.2453:      0.1827:      0.0000:    YES   
*:           5343:OC[CH]1OCO[CH]2[CH]1OCO[CH]2C(O)=O                                                                                                                                                                                                   :      6.7018:     17.3400:     11.2556:      6.0844:      0.0001:    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   
*:           5355:O=C1C[CH]2CCC[CH](C2)N1                                                                                                                                                                                                              :      1.5398:      7.7060:      5.5488:      2.1572:      0.0000:    YES   
*:           5361:C=COCCN1CCCC1=O                                                                                                                                                                                                                      :      2.8854:      8.4870:      7.0364:      1.4506:      0.0000:    YES   
*:           5363:CCOC(=O)N1CCC=CC1                                                                                                                                                                                                                    :      2.6803:      6.6380:      6.8097:     -0.1717:      0.0000:    YES   
*:           5365:COC(=O)C1=CCCN(C)C1                                                                                                                                                                                                                  :      3.8184:      7.3050:      8.0678:     -0.7628:      0.0000:    YES   
*:           5366:NC(C1CC1)(C2CC2)C(O)=O                                                                                                                                                                                                               :      5.2741:      8.9210:      9.6772:     -0.7562:      0.0000:    YES   
*:           5370:OCC1=CCN2CC[CH](O)[CH]12                                                                                                                                                                                                             :      5.4003:     10.3910:      9.8167:      0.5743:      0.0001:    YES   
*:           5375:CC(=O)O[CH](CN1CC1)C=C                                                                                                                                                                                                               :      5.3096:      7.1750:      9.7164:     -2.5414:      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   
*:           5398:NC(=O)[CH]1OCO[CH]2[CH](CO)OCO[CH]12                                                                                                                                                                                                 :      7.7420:     19.0300:     12.4056:      6.6244:      0.0001:    YES   
*:           5403:NC(=O)NN=C(C1CC1)C2CC2                                                                                                                                                                                                               :      5.8529:      8.9830:     10.3171:     -1.3341:      0.0000:    YES   
*:           5405:OCCN(CCC#N)CCC#N                                                                                                                                                                                                                     :      6.5750:     15.2690:     11.1153:      4.1537:      0.0001:    YES   
*:           5408:CCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                                               :      6.9964:      8.9960:     11.5812:     -2.5852:      0.0000:    YES   
*:           5410:CCCC[CH](C#N)C(=O)NC(N)=O                                                                                                                                                                                                            :      7.7210:     12.8570:     12.3823:      0.4747:      0.0001:    YES   
*:           5412:NCCNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                          :      7.2985:     13.3500:     11.9152:      1.4348:      0.0001:    YES   
*:           5422:CCN1N=NC2=C(N=C(N)N=C12)N(C)C                                                                                                                                                                                                        :     10.4645:     10.3480:     15.4153:     -5.0673:      0.0001:    YES   
*:           5424:CCN1N=NC2=C1N=C(N)N=C2NCCO                                                                                                                                                                                                           :     10.7581:     15.9750:     15.7400:      0.2350:      0.0001:    YES   
*:           5426:CC(C)=CC=C(C)C                                                                                                                                                                                                                       :     -0.5347:      0.3280:      3.2553:     -2.9273:      0.0000:    YES   
*:           5427:CC(=C)CCC(C)=C                                                                                                                                                                                                                       :     -0.4476:      0.3830:      3.3517:     -2.9687:      0.0000:    YES   
*:           5431:CNC1(CCCCC1)C#N                                                                                                                                                                                                                      :      4.2606:      7.9030:      8.5567:     -0.6537:      0.0001:    YES   
*:           5432:CC1=CC(=[N+](C)C(=N1)C)C                                                                                                                                                                                                             :      7.3994:     10.0770:     12.0268:     -1.9498:      0.0000:    YES   
*:           5434:CC=CC1=NCCN1CCO                                                                                                                                                                                                                      :      4.0855:      9.9750:      8.3632:      1.6118:      0.0000:    YES   
*:           5437:CC(C)CN1CCC(=O)NC1=S                                                                                                                                                                                                                 :      4.2803:      8.5930:      8.5785:      0.0145:      0.0000:    YES   
*:           5440:CC1(C)C(=NO)C(C)(C)C1=NO                                                                                                                                                                                                             :      4.6198:      9.0700:      8.9538:      0.1162:      0.0001:    YES   
*:           5441:CC1(C)NC(=O)C(C)(C)NC1=O                                                                                                                                                                                                             :      6.4951:      8.2730:     11.0271:     -2.7541:      0.0000:    YES   
*:           5450:NC(=O)CCSC(=S)N1CCOCC1                                                                                                                                                                                                               :      4.2327:     12.7930:      8.5259:      4.2671:      0.0001:    YES   
*:           5459:COC(OC)[C]1(C)NC(=O)N(C)C1=O                                                                                                                                                                                                         :      7.9590:     11.3800:     12.6455:     -1.2655:      0.0000:    YES   
*:           5465:C[CH]1CN([CH](C)CN1C(S)=S)C(S)=S                                                                                                                                                                                                     :      1.5342:      5.6760:      5.5426:      0.1334:      0.0001:    YES   
*:           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   
*:           5494:C[CH]1CCC(=O)C[CH]1C                                                                                                                                                                                                                 :      0.3231:      4.0450:      4.2037:     -0.1587:      0.0000:    YES   
*:           5496:CC(C)(C)[C](C)(O)C#C                                                                                                                                                                                                                 :      1.9144:      5.6160:      5.9630:     -0.3470:      0.0001:    YES   
*:           5497:CCOC(=S)SC1CCCC1                                                                                                                                                                                                                     :     -1.0477:      4.9710:      2.6882:      2.2828:      0.0000:    YES   
*:           5500:OC(=O)CC1CCCCC1                                                                                                                                                                                                                      :      0.9574:      5.8790:      4.9050:      0.9740:      0.0000:    YES   
*:           5503:CC=C[CH]1OCC[CH](C)O1                                                                                                                                                                                                                :      1.3437:      4.0920:      5.3320:     -1.2400:      0.0000:    YES   
*:           5511:C[CH]1CC[C]2(CCCO2)O1                                                                                                                                                                                                                :      1.7750:      5.2920:      5.8088:     -0.5168:      0.0000:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                                                                                                                     :      1.0114:      3.5420:      4.9647:     -1.4227:      0.0000:    YES   
*:           5520:OC1[CH]2CCC[CH]1COC2                                                                                                                                                                                                                 :      0.8732:      8.3750:      4.8118:      3.5632:      0.0000:    YES   
*:           5533:CC[CH](C)OC(=O)C(C)=C                                                                                                                                                                                                                :      1.8769:      3.4700:      5.9215:     -2.4515:      0.0000:    YES   
*:           5534:CCCCC(=O)OCC=C                                                                                                                                                                                                                       :      2.0449:      3.2680:      6.1072:     -2.8392:      0.0000:    YES   
*:           5539:CCC(=O)CC(=O)C(C)C                                                                                                                                                                                                                   :      1.4056:      7.1080:      5.4004:      1.7076:      0.0000:    YES   
*:           5547:CCOC(=O)C(=O)C(C)(C)C                                                                                                                                                                                                                :      2.1102:      5.6640:      6.1794:     -0.5154:      0.0000:    YES   
*:           5549:C=COCCOCCOC=C                                                                                                                                                                                                                        :      1.2661:      5.0360:      5.2462:     -0.2102:      0.0000:    YES   
*:           5559:CC(C)OC(=O)CCC(C)=O                                                                                                                                                                                                                  :      2.1686:      6.5590:      6.2440:      0.3150:      0.0000:    YES   
*:           5567:CCCOC(=O)C(=O)OCCC                                                                                                                                                                                                                   :      3.6197:      5.1150:      7.8482:     -2.7332:      0.0000:    YES   
*:           5569:CCOC(=O)CC1(C)OCCO1                                                                                                                                                                                                                  :      3.1437:      6.9070:      7.3220:     -0.4150:      0.0000:    YES   
*:           5572:CC(C)C(OC(C)=O)OC(C)=O                                                                                                                                                                                                               :      3.6755:      6.0100:      7.9099:     -1.8999:      0.0000:    YES   
*:           5574:CCOC(=O)CCC(=O)OCC                                                                                                                                                                                                                   :      3.6197:      6.0100:      7.8482:     -1.8382:      0.0000:    YES   
*:           5576:CCOC(=O)CCCCC(O)=O                                                                                                                                                                                                                   :      3.7924:      8.3930:      8.0392:      0.3538:      0.0000:    YES   
*:           5578:OC(=O)CCCCCCC(O)=O                                                                                                                                                                                                                   :      3.9651:     10.7750:      8.2301:      2.5449:      0.0000:    YES   
*:           5583:CC(=O)OCCSCCOC(C)=O                                                                                                                                                                                                                  :      3.8616:      8.1050:      8.1156:     -0.0106:      0.0000:    YES   
*:           5588:COCOCCO[CH](C)C(=O)C=O                                                                                                                                                                                                               :      3.1825:     10.5670:      7.3648:      3.2022:      0.0000:    YES   
*:           5591:OC[CH]1OCO[CH]2[CH](CO)OCO[CH]12                                                                                                                                                                                                     :      5.2554:     14.3760:      9.6565:      4.7195:      0.0001:    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   
*:           5602:SCC[CH]1CCC=CC1                                                                                                                                                                                                                      :     -0.3374:      2.1330:      3.4735:     -1.3405:      0.0000:    YES   
*:           5610:C[CH]1C[CH]2CCCN2C1                                                                                                                                                                                                                  :      1.6785:      4.5330:      5.7021:     -1.1691:      0.0000:    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   
*:           5619:CCN(CC)C(=O)C(C)=C                                                                                                                                                                                                                   :      2.9972:      7.1050:      7.1600:     -0.0550:      0.0000:    YES   
*:           5626:CCC1(CC)SCCNC1=O                                                                                                                                                                                                                     :      3.5182:      9.4450:      7.7360:      1.7090:      0.0000:    YES   
*:           5627:CC[CH]1CS[CH](CC)C(=O)N1                                                                                                                                                                                                             :      2.0004:      9.4450:      6.0580:      3.3870:      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   
*:           5642:CN(C)CCOC(=O)C(C)=C                                                                                                                                                                                                                  :      3.5875:      7.0200:      7.8126:     -0.7926:      0.0000:    YES   
*:           5645:C=COCCN1CCOCC1                                                                                                                                                                                                                       :      2.3725:      7.5870:      6.4693:      1.1177:      0.0000:    YES   
*:           5650:C[CH]1CCC[CH]1[CH](N)C(O)=O                                                                                                                                                                                                          :      4.1516:      8.5670:      8.4362:      0.1308:      0.0000:    YES   
*:           5653:CC1(C)[CH](N)C[CH]1CC(O)=O                                                                                                                                                                                                           :      4.4041:      9.8660:      8.7153:      1.1507:      0.0000:    YES   
*:           5654:CC(C)OC(=O)NCC(C)=C                                                                                                                                                                                                                  :      4.5625:      6.5020:      8.8905:     -2.3885:      0.0000:    YES   
*:           5655:C=COCCNCCOC=C                                                                                                                                                                                                                        :      3.5887:      6.7500:      7.8139:     -1.0639:      0.0000:    YES   
*:           5664:CC(C)[C](C)(NC(C)=O)C(O)=O                                                                                                                                                                                                           :      5.6608:     10.9470:     10.1047:      0.8423:      0.0000:    YES   
*:           5668:CC(C)OC(=O)N1CCOCC1                                                                                                                                                                                                                  :      3.9079:      8.6380:      8.1669:      0.4711:      0.0000:    YES   
*:           5670:CCOC(=O)CNCC(=O)OCC                                                                                                                                                                                                                  :      6.5327:      7.1790:     11.0686:     -3.8896:      0.0000:    YES   
*:           5675:CCOC(=O)CNC(=O)OC(C)C                                                                                                                                                                                                                :      6.4742:      8.0150:     11.0040:     -2.9890:      0.0000:    YES   
*:           5676:CCOC(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                                                                           :      5.7192:     10.3980:     10.1693:      0.2287:      0.0000:    YES   
*:           5679:CCOC(=O)CNC(=O)OC[CH](C)O                                                                                                                                                                                                            :      8.0741:     12.4520:     12.7727:     -0.3207:      0.0000:    YES   
*:           5680:CCCCCCCSC#N                                                                                                                                                                                                                          :      1.8405:      3.6200:      5.8813:     -2.2613:      0.0001:    YES   
*:           5688:CC(C)N1N(C(C)C)C(=O)NC1=O                                                                                                                                                                                                            :      6.9024:     10.0470:     11.4774:     -1.4304:      0.0000:    YES   
*:           5697:CC(C)CCC(C)=C                                                                                                                                                                                                                        :     -0.8140:      0.1270:      2.9466:     -2.8196:      0.0000:    YES   
*:           5701:CC1CCC(C)CC1                                                                                                                                                                                                                         :     -1.1278:      0.3470:      2.5997:     -2.2527:      0.0000:    YES   
*:           5702:CCN(CC)CCCC#N                                                                                                                                                                                                                        :      3.2853:      7.3270:      7.4785:     -0.1515:      0.0001:    YES   
*:           5704:C=CCNCCNCC=C                                                                                                                                                                                                                         :      5.3210:      8.0660:      9.7290:     -1.6630:      0.0000:    YES   
*:           5705:CN1[CH]2CC[CH]1CC(N)C2                                                                                                                                                                                                               :      3.6251:      8.5210:      7.8542:      0.6668:      0.0001:    YES   
*:           5711:CC[CH]1CC[CH](C)N(C1)N=O                                                                                                                                                                                                             :      2.4777:      5.3040:      6.5857:     -1.2817:      0.0000:    YES   
*:           5718:CCCC[CH](C)C(=O)NC(N)=O                                                                                                                                                                                                              :      5.1944:      9.3520:      9.5891:     -0.2371:      0.0000:    YES   
*:           5724:CCC(CC)C(=O)NC(=O)NC                                                                                                                                                                                                                 :      6.5004:      9.1330:     11.0329:     -1.8999:      0.0000:    YES   
*:           5726:CCC[CH](CC)C(=O)NC(N)=O                                                                                                                                                                                                              :      5.1944:      9.3520:      9.5891:     -0.2371:      0.0000:    YES   
*:           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   
*:           5737:NC(=O)OCCCCCCOC(N)=O                                                                                                                                                                                                                 :      6.8800:      9.8570:     11.4525:     -1.5955:      0.0000:    YES   
*:           5741:CNC(=O)OCCSCCOC(=O)NC                                                                                                                                                                                                                :     10.1242:     11.5140:     15.0392:     -3.5252:      0.0000:    YES   
*:           5745:OCCNC(=O)OCCOC(=O)NCCO                                                                                                                                                                                                               :     10.6062:     15.2940:     15.5720:     -0.2780:      0.0000:    YES   
*:           5747:C[N+]([O-])=NCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                                    :     10.7978:     22.1030:     15.7839:      6.3191:      0.0001:    YES   
*:           5749:NC(=N)SCC1CCCCC1                                                                                                                                                                                                                     :      2.4591:      8.2330:      6.5651:      1.6679:      0.0000:    YES   
*:           5753:C1CN2CN1CN3CCN(C2)C3                                                                                                                                                                                                                 :      9.8169:      5.5410:     14.6994:     -9.1584:      0.0001:    YES   
*:           5754:C1CN(CCO1)N=NN2CCOCC2                                                                                                                                                                                                                :      6.8467:     12.0360:     11.4158:      0.6202:      0.0000:    YES   
*:           5757:CC(C)C(=O)C(C)(C)C                                                                                                                                                                                                                   :      0.1976:      3.6900:      4.0650:     -0.3750:      0.0000:    YES   
*:           5760:CC(C)C(C)(C)C(C)=O                                                                                                                                                                                                                   :     -0.6046:      3.6900:      3.1781:      0.5119:      0.0000:    YES   
*:           5772:C[CH]1CCCC[CH]1CO                                                                                                                                                                                                                    :     -0.1776:      5.0640:      3.6501:      1.4139:      0.0000:    YES   
*:           5773:CC[CH]1CCC[CH](O)C1                                                                                                                                                                                                                  :      1.1361:      5.0640:      5.1025:     -0.0385:      0.0000:    YES   
*:           5777:CCCCCC[CH]1CO1                                                                                                                                                                                                                       :     -0.4607:      3.1820:      3.3372:     -0.1552:      0.0000:    YES   
*:           5780:OCCC1CCCCC1                                                                                                                                                                                                                          :     -0.3063:      5.0640:      3.5079:      1.5561:      0.0000:    YES   
*:           5786:CC(C)(C)CC(=C)CO                                                                                                                                                                                                                     :      0.0633:      4.5640:      3.9165:      0.6475:      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   
*:           5800:CCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                                 :      1.0645:      4.0360:      5.0233:     -0.9873:      0.0000:    YES   
*:           5803:CCCCCOC(=O)CC                                                                                                                                                                                                                        :      0.7906:      3.1410:      4.7206:     -1.5796:      0.0000:    YES   
*:           5806:CCCC[CH](CC)C(O)=O                                                                                                                                                                                                                   :      1.7417:      5.5230:      5.7720:     -0.2490:      0.0000:    YES   
*:           5808:CCC(CC)OC(=O)CC                                                                                                                                                                                                                      :      1.7072:      3.1410:      5.7338:     -2.5928:      0.0000:    YES   
*:           5809:OCCOC1CCCCC1                                                                                                                                                                                                                         :      0.2840:      7.1190:      4.1605:      2.9585:      0.0000:    YES   
*:           5810:CC(C)C1OCCCCO1                                                                                                                                                                                                                       :      0.3659:      4.0360:      4.2510:     -0.2150:      0.0000:    YES   
*:           5812:C[CH](O)CC[CH]1CCCO1                                                                                                                                                                                                                 :      1.8830:      8.0190:      5.9282:      2.0908:      0.0000:    YES   
*:           5813:CC[CH](C(O)=O)C(C)(C)C                                                                                                                                                                                                               :      2.5998:      5.5230:      6.7207:     -1.1977:      0.0000:    YES   
*:           5814:CCCCCCCC(O)=O                                                                                                                                                                                                                        :      1.9383:      5.5230:      5.9894:     -0.4664:      0.0000:    YES   
*:           5817:CCOCC=CCOCC                                                                                                                                                                                                                          :      0.3965:      4.4370:      4.2848:      0.1522:      0.0000:    YES   
*:           5818:CC(C)C[C](C)(O)C(C)=O                                                                                                                                                                                                                :      1.6769:      4.4960:      5.7004:     -1.2044:      0.0000:    YES   
*:           5821:CC[CH](C=O)[CH](O)C(C)C                                                                                                                                                                                                              :      2.4329:      7.8660:      6.5362:      1.3298:      0.0000:    YES   
*:           5822:CCCC1(C)COCOC1                                                                                                                                                                                                                       :      0.1581:      4.0360:      4.0213:      0.0147:      0.0000:    YES   
*:           5828:CCC(C)(C)SCCC(O)=O                                                                                                                                                                                                                   :      2.5187:      7.6180:      6.6310:      0.9870:      0.0000:    YES   
*:           5829:CCCOC(=O)CCSCC                                                                                                                                                                                                                       :      1.8348:      5.2360:      5.8749:     -0.6389:      0.0000:    YES   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                                                                         :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5838:CCC(=O)OCC[CH](C)OC                                                                                                                                                                                                                  :      3.1343:      5.1950:      7.3116:     -2.1166:      0.0000:    YES   
*:           5840:CC(C)(C)C[C](C)(O)C(O)=O                                                                                                                                                                                                             :      4.3315:      6.3300:      8.6352:     -2.3052:      0.0000:    YES   
*:           5845:CCCCC(=O)C(OC)OC                                                                                                                                                                                                                     :      3.2725:      6.2490:      7.4644:     -1.2154:      0.0000:    YES   
*:           5849:CC(C)CC(=O)OC[CH](O)CO                                                                                                                                                                                                               :      4.8139:      9.0150:      9.1684:     -0.1534:      0.0000:    YES   
*:           5851:CCS(=O)(=O)C(CC=C)S(=O)(=O)CC                                                                                                                                                                                                        :      5.0871:      8.7880:      9.4705:     -0.6825:      0.0001:    YES   
*:           5854:OC[CH](O)[CH]1OCO[CH]([CH](O)CO)[CH]1O                                                                                                                                                                                               :      9.4934:     14.2210:     14.3418:     -0.1208:      0.0001:    YES   
*:           5862:CCCCN=CCCC                                                                                                                                                                                                                           :      0.3967:      1.5750:      4.2851:     -2.7101:      0.0000:    YES   
*:           5872:CCCN1CCCCC1                                                                                                                                                                                                                          :      0.9125:      4.1780:      4.8553:     -0.6773:      0.0000:    YES   
*:           5876:NCCC1CCCCC1                                                                                                                                                                                                                          :      0.8113:      4.6140:      4.7434:     -0.1294:      0.0000:    YES   
*:           5882:CCCC(=O)NC(C)(C)C                                                                                                                                                                                                                    :      2.8035:      6.9960:      6.9459:      0.0501:      0.0000:    YES   
*:           5883:CCCCNC(=O)C(C)C                                                                                                                                                                                                                      :      3.0548:      6.9960:      7.2237:     -0.2277:      0.0000:    YES   
*:           5892:CCO[CH]1CCCC[CH]1N                                                                                                                                                                                                                   :      0.7557:      6.6700:      4.6820:      1.9880:      0.0000:    YES   
*:           5896:CCOC1CCC(N)CC1                                                                                                                                                                                                                       :      1.6444:      6.6700:      5.6644:      1.0056:      0.0000:    YES   
*:           5900:CCC(CC)(CC)C(N)=O                                                                                                                                                                                                                    :      1.6357:      7.2130:      5.6548:      1.5582:      0.0000:    YES   
*:           5901:CN(C)[CH]1CCCC[CH]1O                                                                                                                                                                                                                 :      2.5731:      8.6140:      6.6911:      1.9229:      0.0000:    YES   
*:           5905:CCCCCNC(=O)[CH](C)O                                                                                                                                                                                                                  :      4.8274:      7.8010:      9.1833:     -1.3823:      0.0000:    YES   
*:           5911:C[CH](O)CC(C)(C)NC(C)=O                                                                                                                                                                                                              :      4.3449:     11.4320:      8.6500:      2.7820:      0.0000:    YES   
*:           5913:CC[CH](C)CC[CH](N)C(O)=O                                                                                                                                                                                                             :      3.7269:      8.2110:      7.9667:      0.2443:      0.0000:    YES   
*:           5917:CCCCCCCC(=O)NO                                                                                                                                                                                                                       :      3.3301:      9.9100:      7.5280:      2.3820:      0.0001:    YES   
*:           5918:CCCCCCCOC(N)=O                                                                                                                                                                                                                       :      2.1702:      6.6640:      6.2458:      0.4182:      0.0000:    YES   
*:           5922:CCOC(=O)CCCN(C)C                                                                                                                                                                                                                     :      3.2796:      6.6930:      7.4722:     -0.7792:      0.0000:    YES   
*:           5923:CC(C)C(=O)OCCN(C)C                                                                                                                                                                                                                   :      4.1961:      6.6930:      8.4855:     -1.7925:      0.0000:    YES   
*:           5926:OC[CH](O)CN1CCCCC1                                                                                                                                                                                                                   :      4.0193:     10.0520:      8.2899:      1.7621:      0.0000:    YES   
*:           5937:OCCNC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                              :     14.7050:     14.9870:     20.1034:     -5.1164:      0.0001:    YES   
*:           5940:CC(CC(C)(C)C)=NNC(N)=O                                                                                                                                                                                                               :      4.8637:      8.2720:      9.2235:     -0.9515:      0.0000:    YES   
*:           5946:CCCCCC(C)=NNC(N)=S                                                                                                                                                                                                                   :      3.3196:      5.6360:      7.5165:     -1.8805:      0.0000:    YES   
*:           5969:CN1CCN(CC1)C[CH](O)CO                                                                                                                                                                                                                :      7.0186:     13.6020:     11.6057:      1.9963:      0.0000:    YES   
*:           5974:CCCCCC[CH]1CS(=O)(=O)NN1                                                                                                                                                                                                             :      5.3727:      7.3300:      9.7862:     -2.4562:      0.0001:    YES   
*:           5986:CC(C)(C)CC(C)(C)O                                                                                                                                                                                                                    :      0.7862:      4.5090:      4.7157:     -0.2067:      0.0000:    YES   
*:           5987:CC(C)CCC(C)(C)O                                                                                                                                                                                                                      :      0.6719:      4.5090:      4.5894:     -0.0804:      0.0000:    YES   
*:           5988:CCCCOCCCC                                                                                                                                                                                                                            :     -0.4731:      2.3260:      3.3235:     -0.9975:      0.0000:    YES   
*:           5993:C[CH](CO)CC(C)(C)C                                                                                                                                                                                                                   :      0.3610:      4.5090:      4.2456:      0.2634:      0.0000:    YES   
*:           5997:CCCCSCCCCO                                                                                                                                                                                                                           :      0.7438:      6.8040:      4.6687:      2.1353:      0.0000:    YES   
*:           6000:CCC[CH](O)[CH](CC)CO                                                                                                                                                                                                                 :      2.0194:      6.1450:      6.0790:      0.0660:      0.0000:    YES   
*:           6009:CCOC(C)(OCC)OCC                                                                                                                                                                                                                      :      2.7134:      5.7350:      6.8462:     -1.1112:      0.0000:    YES   
*:           6013:CCOCC[CH](O)COCC                                                                                                                                                                                                                     :      2.4609:      8.8180:      6.5671:      2.2509:      0.0000:    YES   
*:           6014:CCCCOS(=O)OCCCC                                                                                                                                                                                                                      :      2.4460:      3.9470:      6.5507:     -2.6037:      0.0000:    YES   
*:           6016:CCOS(=O)(=O)C[CH](C)C(C)C                                                                                                                                                                                                            :      2.0621:      4.6560:      6.1262:     -1.4702:      0.0000:    YES   
*:           6017:CCCCCCCCS(O)(=O)=O                                                                                                                                                                                                                   :      3.8993:      7.0390:      8.1573:     -1.1183:      0.0000:    YES   
*:           6018:CCCC[CH](CC)COS(O)(=O)=O                                                                                                                                                                                                             :      3.8586:      7.2280:      8.1123:     -0.8843:      0.0000:    YES   
*:           6021:OCCOCCOCCOCCO                                                                                                                                                                                                                        :      2.2336:     12.3090:      6.3159:      5.9931:      0.0000:    YES   
*:           6031:CCCCNCCCC                                                                                                                                                                                                                            :      1.8495:      4.0400:      5.8912:     -1.8512:      0.0000:    YES   
*:           6033:CCCCCCCCN                                                                                                                                                                                                                            :      0.8172:      4.2590:      4.7500:     -0.4910:      0.0000:    YES   
*:           6036:CC(C)(C)CC(C)(C)N                                                                                                                                                                                                                    :      0.5633:      4.2590:      4.4692:     -0.2102:      0.0000:    YES   
*:           6039:CCCCN(C)C[CH](C)O                                                                                                                                                                                                                    :      2.9669:      8.2590:      7.1265:      1.1325:      0.0000:    YES   
*:           6040:CCN(CC)CC[CH](C)O                                                                                                                                                                                                                    :      2.9669:      8.2590:      7.1265:      1.1325:      0.0000:    YES   
*:           6041:CCN(CC)C(C)(C)CO                                                                                                                                                                                                                     :      2.2444:      8.2590:      6.3277:      1.9313:      0.0000:    YES   
*:           6042:CCCCNC(C)(C)CO                                                                                                                                                                                                                       :      2.6684:      8.4780:      6.7965:      1.6815:      0.0000:    YES   
*:           6043:CC(C)NCCC[CH](C)O                                                                                                                                                                                                                    :      2.9669:      8.4780:      7.1265:      1.3515:      0.0000:    YES   
*:           6046:CCCCCN(C)CCO                                                                                                                                                                                                                         :      2.1886:      8.2590:      6.2660:      1.9930:      0.0000:    YES   
*:           6049:CCCCOCCOCCN                                                                                                                                                                                                                          :      1.9979:      8.3690:      6.0552:      2.3138:      0.0000:    YES   
*:           6050:CCOC(CCCN)OCC                                                                                                                                                                                                                        :      3.5812:      7.6680:      7.8056:     -0.1376:      0.0000:    YES   
*:           6051:CCCCCCCCS(N)(=O)=O                                                                                                                                                                                                                   :      3.5409:      4.8120:      7.7610:     -2.9490:      0.0000:    YES   
*:           6057:C[N+]12CC[N+](C)(CC1)CC2                                                                                                                                                                                                             :     12.9959:     18.6140:     18.2139:      0.4001:      0.0001:    YES   
*:           6058:CCCCN(N)CCCC                                                                                                                                                                                                                         :      3.6074:      6.4200:      7.8346:     -1.4146:      0.0000:    YES   
*:           6062:CC(C)OC[CH](O)CNCCN                                                                                                                                                                                                                  :      7.5807:     14.5200:     12.2273:      2.2927:      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   
*:           6074:ON(O)NC(=N)NCCCCCCNC(=N)NN(O)O                                                                                                                                                                                                       :     22.9436:     34.3820:     29.2114:      5.1706:      0.0001:    YES   
*:           6075:N#CC1=C(C=CC=C1)C#N                                                                                                                                                                                                                  :      4.2054:      6.2980:      8.4957:     -2.1977:      0.0001:    YES   
*:           6076:N#CC(=CC1=CC=CO1)C#N                                                                                                                                                                                                                 :      5.0393:      7.8630:      9.4176:     -1.5546:      0.0001:    YES   
*:           6078:[O-][N+](=O)N1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                 :      6.3259:      8.7080:     10.8400:     -2.1320:      0.0001:    YES   
*:           6085:[O-][N+](=O)C1=CC=C(O1)SC2=CC=C(O2)[N+]([O-])=O                                                                                                                                                                                      :      8.3761:      9.3120:     13.1065:     -3.7945:      0.0001:    YES   
*:           6087:N=C(C(C#N)C#N)C(=N)C(C#N)C#N                                                                                                                                                                                                         :      9.7519:     17.3380:     14.6276:      2.7104:      0.0002:    YES   
*:           6098:OC(=O)C1=CC=C(C=C1)C#N                                                                                                                                                                                                               :      4.3723:      8.9790:      8.6803:      0.2987:      0.0001:    YES   
*:           6116:N#CC1=CC2=C(NC=N2)C=C1                                                                                                                                                                                                               :      5.7271:      8.4510:     10.1780:     -1.7270:      0.0001:    YES   
*:           6117:[O-][N+](=O)C1=CC2=C(C=CC=C2)N=N1                                                                                                                                                                                                    :      4.2318:      8.9550:      8.5248:      0.4302:      0.0001:    YES   
*:           6118:[O-][N+](=O)C1=CC2=C(C=C1)N=CC=N2                                                                                                                                                                                                    :      4.3432:      8.9510:      8.6480:      0.3030:      0.0001:    YES   
*:           6119:[O-][N+](=O)C1=CC2=C(S)N=CN=C2C=C1                                                                                                                                                                                                   :      5.3114:      8.3730:      9.7184:     -1.3454:      0.0001:    YES   
*:           6127:OC1=C2C=CC=CC2=NC=N1                                                                                                                                                                                                                 :      3.7415:     10.5290:      7.9829:      2.5461:      0.0000:    YES   
*:           6129:OC1=NC2=C(C=CC=C2)N=C1                                                                                                                                                                                                               :      4.1049:     10.5290:      8.3846:      2.1444:      0.0000:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                                              :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           6153:NC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                                                                              :      7.4356:     11.4420:     12.0668:     -0.6248:      0.0000:    YES   
*:           6156:ON1C(=O)NC2=C(C=CC=C2)C1=O                                                                                                                                                                                                           :      8.0003:     12.1400:     12.6911:     -0.5511:      0.0001:    YES   
*:           6160:NC1=CC2=C(OC(=O)NC2=O)C=C1                                                                                                                                                                                                           :      9.3397:     10.6220:     14.1718:     -3.5498:      0.0000:    YES   
*:           6166:[O-][N+](=O)CC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                          :      4.5593:     10.6560:      8.8870:      1.7690:      0.0001:    YES   
*:           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   
*:           6174:SC1=C2C=CC=CC2=NN=C1                                                                                                                                                                                                                 :      3.3266:      7.5650:      7.5242:      0.0408:      0.0000:    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   
*:           6186:O1C=CC2=CC=CC=C12                                                                                                                                                                                                                    :      1.7495:      3.2800:      5.7806:     -2.5006:      0.0000:    YES   
*:           6190:O=CC1=CC=C(C=O)C=C1                                                                                                                                                                                                                  :      1.6433:      7.4750:      5.6632:      1.8118:      0.0000:    YES   
*:           6191:O=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      1.7304:      7.2720:      5.7595:      1.5125:      0.0000:    YES   
*:           6194:OC(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                                               :      3.2373:      9.5690:      7.4254:      2.1436:      0.0000:    YES   
*:           6200:OC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                             :      5.2059:      9.9000:      9.6018:      0.2982:      0.0000:    YES   
*:           6204:OC(=O)C1=CC(=CC=C1O)C=O                                                                                                                                                                                                              :      4.6490:     10.4510:      8.9861:      1.4649:      0.0000:    YES   
*:           6207:OC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                            :      5.5143:     11.6620:      9.9428:      1.7192:      0.0000:    YES   
*:           6213:OC(=O)C1=C(O)C(=C(C=C1)C(O)=O)O                                                                                                                                                                                                      :     10.5652:     13.4270:     15.5267:     -2.0997:      0.0000:    YES   
*:           6216:N#CCC1=CC=CC=C1                                                                                                                                                                                                                      :      1.8937:      5.6070:      5.9400:     -0.3330:      0.0001:    YES   
*:           6236:ON=CC(=O)C1=CC=CC=C1                                                                                                                                                                                                                 :      3.3402:      7.9280:      7.5392:      0.3888:      0.0001:    YES   
*:           6237:O[CH]1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                                             :      5.1749:      9.4520:      9.5676:     -0.1156:      0.0000:    YES   
*:           6239:NC1=CC2=C(COC2=O)C=C1                                                                                                                                                                                                                :      4.5535:      8.3470:      8.8806:     -0.5336:      0.0000:    YES   
*:           6244:CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                      :      2.8254:      7.4120:      6.9701:      0.4419:      0.0000:    YES   
*:           6254:OC(=O)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                              :      5.8718:     12.5650:     10.3380:      2.2270:      0.0000:    YES   
*:           6258:COC(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.3286:      6.8630:      7.5264:     -0.6634:      0.0000:    YES   
*:           6259:COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.3286:      6.8630:      7.5264:     -0.6634:      0.0000:    YES   
*:           6260:CC(=O)OC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      4.3036:      6.5920:      8.6043:     -2.0123:      0.0000:    YES   
*:           6264:CC1=CC=CC(=C1[N+]([O-])=O)C(O)=O                                                                                                                                                                                                     :      5.1930:      9.3260:      9.5876:     -0.2616:      0.0000:    YES   
*:           6266:COC1=CC(=C(C=C1)[N+]([O-])=O)C=O                                                                                                                                                                                                     :      3.3286:      8.5040:      7.5264:      0.9776:      0.0000:    YES   
*:           6274:COC1=CC(=C(C=C1O)[N+]([O-])=O)C=O                                                                                                                                                                                                    :      4.9452:     12.4870:      9.3136:      3.1734:      0.0000:    YES   
*:           6276:COC1=C(O)C(=C(C=O)C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.8105:      8.9870:     10.2702:     -1.2832:      0.0000:    YES   
*:           6277:COC1=C(C=C(C=O)C=C1O)[N+]([O-])=O                                                                                                                                                                                                    :      4.8581:     12.4870:      9.2173:      3.2697:      0.0000:    YES   
*:           6280:COC(=O)C1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      5.8976:      7.3460:     10.3665:     -3.0205:      0.0000:    YES   
*:           6282:COC1=CC(=CC(=C1O)[N+]([O-])=O)C=O                                                                                                                                                                                                    :      5.0323:      8.9870:      9.4099:     -0.4229:      0.0000:    YES   
*:           6286:NC1=CC2=C(C=CS2)C=C1                                                                                                                                                                                                                 :      3.2397:      6.9960:      7.4281:     -0.4321:      0.0001:    YES   
*:           6304:O=C1CN(N=CC2=CC=CO2)C(=O)N1                                                                                                                                                                                                          :      8.0240:      9.4710:     12.7173:     -3.2463:      0.0001:    YES   
*:           6315:CCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                             :      7.3946:      9.7960:     12.0215:     -2.2255:      0.0001:    YES   
*:           6321:NC(=O)NNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                 :     12.0762:     19.8180:     17.1971:      2.6209:      0.0001:    YES   
*:           6324:NC1=NC2=NC3=NC(=NC(=C3N=C2C(=N1)N)N)N                                                                                                                                                                                                :     16.8266:     24.3450:     22.4488:      1.8962:      0.0001:    YES   
*:           6325:CC1=CC2=C(NC=N2)C=C1                                                                                                                                                                                                                 :      3.8673:      6.3930:      8.1219:     -1.7289:      0.0000:    YES   
*:           6327:N#CCNC1=CC=CC=C1                                                                                                                                                                                                                     :      4.8066:      8.7620:      9.1604:     -0.3984:      0.0001:    YES   
*:           6329:NC1=CNC2=C1C=CC=C2                                                                                                                                                                                                                   :      5.9207:      9.5040:     10.3921:     -0.8881:      0.0000:    YES   
*:           6332:CC1=CC=C2NC(=O)NC2=C1                                                                                                                                                                                                                :      6.7860:      9.2540:     11.3486:     -2.0946:      0.0000:    YES   
*:           6333:O=C1CCN2C=CC=CC2=N1                                                                                                                                                                                                                  :      3.3921:      8.7450:      7.5965:      1.1485:      0.0000:    YES   
*:           6336:COC1=C(C=CC(=C1)N)C#N                                                                                                                                                                                                                :      5.1464:      8.9630:      9.5360:     -0.5730:      0.0001:    YES   
*:           6337:NC(=S)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      4.6325:      9.9960:      8.9679:      1.0281:      0.0000:    YES   
*:           6339:COC1=C2NC(=N)SC2=CC=C1                                                                                                                                                                                                               :      5.2130:     10.1440:      9.6096:      0.5344:      0.0000:    YES   
*:           6348:C[C]1(NC(=O)NC1=O)C2=CC=CS2                                                                                                                                                                                                          :      8.2431:     10.0390:     12.9595:     -2.9205:      0.0001:    YES   
*:           6349:NC(=S)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                           :      6.8225:     11.7570:     11.3889:      0.3681:      0.0001:    YES   
*:           6351:CC(=O)NC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      5.2857:      9.2730:      9.6901:     -0.4171:      0.0001:    YES   
*:           6352:CC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      5.3728:     10.6130:      9.7864:      0.8266:      0.0001:    YES   
*:           6355:CNC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                     :      5.7384:     10.7170:     10.1905:      0.5265:      0.0001:    YES   
*:           6357:O=C1N[CH](CC2=CC=CO2)C(=O)N1                                                                                                                                                                                                         :      5.8601:      9.7750:     10.3251:     -0.5501:      0.0001:    YES   
*:           6359:NC(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                           :      9.1794:     14.3930:     13.9946:      0.3984:      0.0000:    YES   
*:           6360:NC(=O)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      4.6190:     11.4490:      8.9529:      2.4961:      0.0000:    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   
*:           6374:CCOC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                           :      3.7976:      8.1810:      8.0448:      0.1362:      0.0001:    YES   
*:           6379:CCOC(=O)C1=C(O)C(=C(O)N=C1)[N+]([O-])=O                                                                                                                                                                                              :      9.1949:      7.4890:     14.0118:     -6.5228:      0.0001:    YES   
*:           6381:COC1=CC(=C(C=C1OC)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                          :      4.5262:      9.5320:      8.8504:      0.6816:      0.0001:    YES   
*:           6384:CSC1=NC2=CC=CC=C2N1                                                                                                                                                                                                                  :      4.5481:      7.9710:      8.8746:     -0.9036:      0.0001:    YES   
*:           6385:CC1=C2NC(=N)SC2=CC=C1                                                                                                                                                                                                                :      4.6226:      8.8730:      8.9570:     -0.0840:      0.0000:    YES   
*:           6390:CC1=NN=NN1C2=CC=CC=C2                                                                                                                                                                                                                :      4.5835:      8.6110:      8.9137:     -0.3027:      0.0001:    YES   
*:           6392:N=C1NNC(=N1)C2=CC=CC=C2                                                                                                                                                                                                              :      5.3944:     11.4340:      9.8102:      1.6238:      0.0001:    YES   
*:           6395:NNC(=O)C1=NC2=CC=CC=C2N1                                                                                                                                                                                                             :      8.3875:     15.2010:     13.1192:      2.0818:      0.0001:    YES   
*:           6397:O=C(NNCC#N)C1=CC=NC=C1                                                                                                                                                                                                               :      8.4023:     16.9590:     13.1355:      3.8235:      0.0001:    YES   
*:           6415:NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                               :      7.8124:     14.7770:     12.4834:      2.2936:      0.0001:    YES   
*:           6417:NC(=S)NN=CC1=C(O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                               :      7.6649:     13.8540:     12.3203:      1.5337:      0.0001:    YES   
*:           6437:CC1=CC=CC(=C1)C=O                                                                                                                                                                                                                    :      1.0056:      4.8300:      4.9583:     -0.1283:      0.0000:    YES   
*:           6446:CC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                                 :      3.4875:      6.9210:      7.7021:     -0.7811:      0.0000:    YES   
*:           6447:CC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                                 :      3.5746:      8.9910:      7.7984:      1.1926:      0.0000:    YES   
*:           6458:CC1=CC(=O)C=C(C)C1=O                                                                                                                                                                                                                 :      2.0632:      8.5230:      6.1274:      2.3956:      0.0000:    YES   
*:           6459:CC(=O)OC1=CC=CC=C1                                                                                                                                                                                                                   :      2.8629:      4.1880:      7.0116:     -2.8236:      0.0000:    YES   
*:           6471:COC(=O)C1=CC=C(S)C=C1                                                                                                                                                                                                                :      1.8343:      5.4720:      5.8744:     -0.4024:      0.0000:    YES   
*:           6475:COC1=CC(=O)C(=CC1=O)C                                                                                                                                                                                                                :      3.5429:      8.9000:      7.7633:      1.1367:      0.0000:    YES   
*:           6479:O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                             :      5.3793:      8.1610:      9.7935:     -1.6325:      0.0000:    YES   
*:           6488:CC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                                              :      6.0565:      7.8040:     10.5422:     -2.7382:      0.0000:    YES   
*:           6495:OC(=O)CC1=CC=C(O)C=C1                                                                                                                                                                                                                :      4.5425:     11.3370:      8.8684:      2.4686:      0.0000:    YES   
*:           6508:O=C1OC(=O)[CH]2CC=CC[CH]12                                                                                                                                                                                                           :      2.0987:      4.7240:      6.1667:     -1.4427:      0.0001:    YES   
*:           6509:CC1=CC=CC(=C1O)C(O)=O                                                                                                                                                                                                                :      5.1912:      7.8040:      9.5856:     -1.7816:      0.0000:    YES   
*:           6510:CS(=O)(=O)C1=CC=C(C=O)C=C1                                                                                                                                                                                                           :      4.4352:      8.5070:      8.7498:     -0.2428:      0.0000:    YES   
*:           6518:O=C1OC(=O)[CH]2[CH]3CC[CH](O3)[CH]12                                                                                                                                                                                                 :      3.9893:      7.9790:      8.2568:     -0.2778:      0.0001:    YES   
*:           6525:CS(=O)(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                                                                        :      6.7994:     10.6000:     11.3634:     -0.7634:      0.0000:    YES   
*:           6527:OC(=O)CS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      5.2854:     11.0320:      9.6897:      1.3423:      0.0000:    YES   
*:           6531:OC(=O)[CH](C1=CC=CC=C1)S(O)(=O)=O                                                                                                                                                                                                    :      6.9902:     14.1210:     11.5744:      2.5466:      0.0001:    YES   
*:           6532:CC(=O)O[CH]1[CH](OC(C)=O)C(=O)OC1=O                                                                                                                                                                                                  :      8.4481:      8.3500:     13.1862:     -4.8362:      0.0000:    YES   
*:           6534:C1CN1C2=CC=CC=C2                                                                                                                                                                                                                     :      2.5643:      4.4230:      6.6814:     -2.2584:      0.0000:    YES   
*:           6535:CC1=CC=C(C=N)C=C1                                                                                                                                                                                                                    :      1.0701:      3.7060:      5.0295:     -1.3235:      0.0000:    YES   
*:           6539:N#C[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                                                             :      1.5524:      4.5440:      5.5627:     -1.0187:      0.0001:    YES   
*:           6541:CC1=CC=C(C=C1)C(N)=O                                                                                                                                                                                                                 :      3.1291:      8.6130:      7.3058:      1.3072:      0.0000:    YES   
*:           6543:CC1=CC=CC(=C1)C(N)=O                                                                                                                                                                                                                 :      3.2162:      8.6130:      7.4021:      1.2109:      0.0000:    YES   
*:           6545:CN(C=O)C1=CC=CC=C1                                                                                                                                                                                                                   :      3.7579:      6.7620:      8.0010:     -1.2390:      0.0000:    YES   
*:           6546:CC(=NO)C1=CC=CC=C1                                                                                                                                                                                                                   :      2.9074:      6.3240:      7.0607:     -0.7367:      0.0001:    YES   
*:           6549:CC(=O)C1=C(N)C=CC=C1                                                                                                                                                                                                                 :      3.4210:      8.4600:      7.6286:      0.8314:      0.0000:    YES   
*:           6553:NCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                   :      3.1783:      7.6970:      7.3602:      0.3368:      0.0000:    YES   
*:           6554:CC(=O)C1=CC=C(C)N=C1                                                                                                                                                                                                                 :      2.0545:      7.8480:      6.1179:      1.7301:      0.0000:    YES   
*:           6559:CNC(=O)C1=CC=CC=C1                                                                                                                                                                                                                   :      4.2106:      8.3130:      8.5014:     -0.1884:      0.0000:    YES   
*:           6571:CNC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                                :      6.4005:     10.0750:     10.9225:     -0.8475:      0.0000:    YES   
*:           6575:CC(=O)NC1=CC=C(O)C=C1                                                                                                                                                                                                                :      6.3269:     12.1920:     10.8411:      1.3509:      0.0000:    YES   
*:           6576:CCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                          :      1.4746:      4.5070:      5.4767:     -0.9697:      0.0000:    YES   
*:           6579:CC1=CC(=C(C)C=C1)[N+]([O-])=O                                                                                                                                                                                                        :      1.5032:      4.5870:      5.5084:     -0.9214:      0.0000:    YES   
*:           6580:OCNC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      4.9736:     11.4500:      9.3450:      2.1050:      0.0000:    YES   
*:           6581:CCOC(=O)C1=CC=NC=C1                                                                                                                                                                                                                  :      3.0689:      7.2200:      7.2392:     -0.0192:      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   
*:           6595:COC1=CC(=CC=C1)C(N)=O                                                                                                                                                                                                                :      3.8065:      9.8830:      8.0547:      1.8283:      0.0000:    YES   
*:           6596:OC(=O)CCC1=CC=NC=C1                                                                                                                                                                                                                  :      3.2416:     10.1150:      7.4302:      2.6848:      0.0000:    YES   
*:           6597:CCOC(=O)C1=CC=CC=N1                                                                                                                                                                                                                  :      2.1378:      7.2200:      6.2099:      1.0101:      0.0000:    YES   
*:           6604:O=C1NC(=O)[CH]2CC=CC[CH]12                                                                                                                                                                                                           :      3.3338:      7.5160:      7.5321:     -0.0161:      0.0001:    YES   
*:           6607:CC1=C(C=CC(=C1)N)C(O)=O                                                                                                                                                                                                              :      5.6981:     10.3740:     10.1459:      0.2281:      0.0000:    YES   
*:           6610:OC1=CC=CC(=C1)NC(=O)CS                                                                                                                                                                                                               :      5.7379:     13.6420:     10.1900:      3.4520:      0.0000:    YES   
*:           6612:CC1=C(C(=CC(=C1)O)C)[N+]([O-])=O                                                                                                                                                                                                     :      4.0722:      8.5700:      8.3485:      0.2215:      0.0000:    YES   
*:           6614:CC1=CC(=C(C(=C1)O)[N+]([O-])=O)C                                                                                                                                                                                                     :      4.8745:      5.0700:      9.2354:     -4.1654:      0.0000:    YES   
*:           6616:COC1=CC=C(C=C1)C(=O)NO                                                                                                                                                                                                               :      5.4696:     12.5820:      9.8933:      2.6887:      0.0001:    YES   
*:           6617:CCOC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                         :      2.0649:      5.7770:      6.1293:     -0.3523:      0.0000:    YES   
*:           6622:C[CH](O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                    :      3.9054:      8.9430:      8.1640:      0.7790:      0.0000:    YES   
*:           6626:CC1=C(O)C(=C(CO)C=N1)C=O                                                                                                                                                                                                             :      5.2443:     12.9870:      9.6442:      3.3428:      0.0000:    YES   
*:           6632:OCNC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                               :      7.4555:     12.3330:     12.0888:      0.2442:      0.0000:    YES   
*:           6634:CC(N)=C1C(=O)OC(=CC1=O)C                                                                                                                                                                                                             :      6.4630:     10.5420:     10.9916:     -0.4496:      0.0000:    YES   
*:           6636:NC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                                               :      7.2255:     11.2270:     11.8345:     -0.6075:      0.0000:    YES   
*:           6637:COC1=CC(=C(C=C1)[N+]([O-])=O)C                                                                                                                                                                                                       :      2.8958:      5.8570:      7.0479:     -1.1909:      0.0000:    YES   
*:           6641:O[CH](CC1=CC=CC=N1)C(O)=O                                                                                                                                                                                                            :      5.3373:     10.9210:      9.7470:      1.1740:      0.0000:    YES   
*:           6647:CCCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                                      :      4.1809:      7.1670:      8.4686:     -1.3016:      0.0000:    YES   
*:           6649:CCOC(=O)C1=C(O)C=C(O)N=C1                                                                                                                                                                                                            :      7.6671:     12.0850:     12.3227:     -0.2377:      0.0000:    YES   
*:           6653:COC1=CC(=C(OC)C=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.6589:      7.1280:      7.8915:     -0.7635:      0.0000:    YES   
*:           6661:COC1=CC=C(C=C1)C=NS(O)(=O)=O                                                                                                                                                                                                         :      4.6219:      7.8860:      8.9562:     -1.0702:      0.0001:    YES   
*:           6667:CC(=S)NC1=CC=CC=C1                                                                                                                                                                                                                   :      1.4881:      5.4490:      5.4917:     -0.0427:      0.0000:    YES   
*:           6674:CC1=CC(=C(C#N)C(=N1)N)C                                                                                                                                                                                                              :      5.5014:     10.5330:      9.9284:      0.6046:      0.0001:    YES   
*:           6676:C[CH](N=[N+]=[N-])C1=CC=CC=C1                                                                                                                                                                                                        :      1.0807:      4.7210:      5.0413:     -0.3203:      0.0001:    YES   
*:           6680:NC(=O)NN=CC1=CC=CC=C1                                                                                                                                                                                                                :      6.0121:     10.1030:     10.4931:     -0.3901:      0.0000:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                                 :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6688:NC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                                                             :      6.1371:     11.4500:     10.6312:      0.8188:      0.0001:    YES   
*:           6692:[O-][N+]1=C(SC2=NCCN2)C=CC=C1                                                                                                                                                                                                        :      4.5342:     15.2810:      8.8592:      6.4218:      0.0001:    YES   
*:           6697:NC(=O)NNC(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      8.7286:     15.0100:     13.4962:      1.5138:      0.0000:    YES   
*:           6698:CC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                             :      8.0289:     13.2060:     12.7227:      0.4833:      0.0000:    YES   
*:           6702:NC(=S)NN=CC1=C(O)C=C(O)C=C1                                                                                                                                                                                                          :      8.6189:     15.4330:     13.3750:      2.0580:      0.0001:    YES   
*:           6706:CC1=C(N)C(=C(C)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                       :      5.4464:      9.1020:      9.8677:     -0.7657:      0.0001:    YES   
*:           6719:CC(CSC1=C2N=CNC2=NC=N1)=NO                                                                                                                                                                                                           :      9.4915:     13.6220:     14.3397:     -0.7177:      0.0001:    YES   
*:           6723:NNC(=S)NN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      6.8350:     12.2500:     11.4029:      0.8471:      0.0001:    YES   
*:           6724:NNC(=S)NN=CC1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                                                 :      6.9222:     12.2500:     11.4992:      0.7508:      0.0001:    YES   
*:           6726:COCC1=NC2=C(O)N=C(N)N=C2N=C1O                                                                                                                                                                                                        :     11.1333:     19.5670:     16.1547:      3.4123:      0.0001:    YES   
*:           6730:NC1=NC2=C(N=CN2)C(=N1)SCC=C                                                                                                                                                                                                          :      8.5215:      9.4310:     13.2673:     -3.8363:      0.0001:    YES   
*:           6732:CN1N=C(CC#N)C2=C1N=CN(N)C2=N                                                                                                                                                                                                         :     11.0940:     16.0720:     16.1113:     -0.0393:      0.0001:    YES   
*:           6741:CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                                                  :      3.3579:      6.2700:      7.5588:     -1.2888:      0.0000:    YES   
*:           6745:CC(=O)C=NNC1=CC=CC=C1                                                                                                                                                                                                                :      4.3509:      7.1650:      8.6566:     -1.4916:      0.0000:    YES   
*:           6747:OCCN1C=NC2=C1C=CC=C2                                                                                                                                                                                                                 :      4.6415:      9.4200:      8.9778:      0.4422:      0.0000:    YES   
*:           6748:CN1C(=O)N(C)C2=C1C=CC=C2                                                                                                                                                                                                             :      5.8054:      6.6740:     10.2646:     -3.5906:      0.0000:    YES   
*:           6750:O=C(NC1=CC=CC=C1)N2CC2                                                                                                                                                                                                               :      5.4322:      9.3690:      9.8520:     -0.4830:      0.0000:    YES   
*:           6755:CC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                             :      6.6280:      9.0000:     11.1739:     -2.1739:      0.0000:    YES   
*:           6758:O=CNCC(=O)NC1=CC=CC=C1                                                                                                                                                                                                               :      7.0448:     10.0500:     11.6347:     -1.5847:      0.0000:    YES   
*:           6760:COCC1=C(C#N)C(=NC(=C1)C)O                                                                                                                                                                                                            :      6.4329:     12.9960:     10.9583:      2.0377:      0.0001:    YES   
*:           6766:CC(=O)C1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                           :      7.0862:     12.4350:     11.6805:      0.7545:      0.0000:    YES   
*:           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   
*:           6785:OCCN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.5518:     10.1250:      7.7731:      2.3519:      0.0000:    YES   
*:           6786:CCOC(=O)N(N=O)C1=CC=CC=C1                                                                                                                                                                                                            :      5.9158:      7.4750:     10.3866:     -2.9116:      0.0000:    YES   
*:           6788:CN(C(N)=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                        :      9.2761:     13.0810:     14.1015:     -1.0205:      0.0000:    YES   
*:           6793:NNC(=O)[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                                                        :      7.6460:     13.4280:     12.2994:      1.1286:      0.0001:    YES   
*:           6799:[O-][N+](=O)C1=CC(=CC=C1)[CH]2NCCO2                                                                                                                                                                                                  :      5.2705:      9.2630:      9.6732:     -0.4102:      0.0001:    YES   
*:           6805:CCOC1=CC=C2N=C(SC2=C1)S(N)(=O)=O                                                                                                                                                                                                     :      7.0274:     11.6380:     11.6155:      0.0225:      0.0001:    YES   
*:           6806:COC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      5.7587:     10.5020:     10.2129:      0.2891:      0.0001:    YES   
*:           6807:CC1=CC(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C                                                                                                                                                                                         :      3.8065:      6.9470:      8.0547:     -1.1077:      0.0001:    YES   
*:           6809:NC(=O)NC1=C(OCC(O)=O)C=CC=C1                                                                                                                                                                                                         :     10.8906:     15.2030:     15.8864:     -0.6834:      0.0000:    YES   
*:           6818:CCOC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                   :      5.8171:      9.9430:     10.2775:     -0.3345:      0.0001:    YES   
*:           6819:CCOC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                   :      5.7300:      9.9430:     10.1812:     -0.2382:      0.0001:    YES   
*:           6821:OCC1=CC=C(O1)C=NN2CCOC2=O                                                                                                                                                                                                            :      6.7958:     12.4780:     11.3595:      1.1185:      0.0000:    YES   
*:           6824:N[CH](CSC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                             :      7.4952:     13.9000:     12.1327:      1.7673:      0.0001:    YES   
*:           6834:NC(=O)C(CCC#N)(CCC#N)C#N                                                                                                                                                                                                             :      8.9037:     17.6060:     13.6898:      3.9162:      0.0002:    YES   
*:           6835:CN(C)N1N=NC2=C(C=CC=C2)C1=O                                                                                                                                                                                                          :      7.2942:     11.1850:     11.9105:     -0.7255:      0.0001:    YES   
*:           6839:NC(=O)NC(=N)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                        :     10.5141:     17.7990:     15.4702:      2.3288:      0.0000:    YES   
*:           6841:CC=CC=NNC1=CC=C(C=N1)[N+]([O-])=O                                                                                                                                                                                                    :      5.0570:     10.2670:      9.4372:      0.8298:      0.0001:    YES   
*:           6842:CC(=NNC(N)=S)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                               :      5.6453:      9.7470:     10.0875:     -0.3405:      0.0001:    YES   
*:           6844:CCOC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                                          :      7.5492:     10.2970:     12.1924:     -1.8954:      0.0001:    YES   
*:           6845:CC1=NC(=C2N=C(NC2=N1)SCCC(O)=O)O                                                                                                                                                                                                     :     11.9014:     20.1830:     17.0039:      3.1791:      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   
*:           6851:OCCNC(=O)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                            :     11.8084:     17.8420:     16.9011:      0.9409:      0.0001:    YES   
*:           6855:NC1=NC(=NC(=N1)NC2=CC=CC=C2)N                                                                                                                                                                                                        :     10.6598:     12.9830:     15.6312:     -2.6482:      0.0001:    YES   
*:           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   
*:           6863:C=CCOC1=CC=CC=C1                                                                                                                                                                                                                     :      0.7574:      3.3790:      4.6838:     -1.3048:      0.0000:    YES   
*:           6868:OC1=CC2=C(CCC2)C=C1                                                                                                                                                                                                                  :      1.4040:      6.3980:      5.3987:      0.9993:      0.0000:    YES   
*:           6874:COC1=CC=C(C=C)C=C1                                                                                                                                                                                                                   :      0.6990:      3.7880:      4.6192:     -0.8312:      0.0000:    YES   
*:           6876:CSCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      2.1957:      6.9790:      6.2739:      0.7051:      0.0000:    YES   
*:           6878:COCC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      1.7419:      6.0900:      5.7722:      0.3178:      0.0000:    YES   
*:           6883:CCC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                                :      3.6334:      5.7670:      7.8634:     -2.0964:      0.0000:    YES   
*:           6888:CCOC(=O)C1=CC=CC=C1                                                                                                                                                                                                                  :      1.7419:      4.3360:      5.7722:     -1.4362:      0.0000:    YES   
*:           6896:CC1=CC(=C(O)C=C1)C(C)=O                                                                                                                                                                                                              :      3.3701:      5.8480:      7.5723:     -1.7243:      0.0000:    YES   
*:           6897:COC1=C(C=CC=C1)C(C)=O                                                                                                                                                                                                                :      1.3915:      6.2370:      5.3848:      0.8522:      0.0000:    YES   
*:           6900:C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                             :      3.4953:      7.2310:      7.7106:     -0.4796:      0.0000:    YES   
*:           6903:CS(=O)(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                             :      3.3918:      6.1060:      7.5962:     -1.4902:      0.0000:    YES   
*:           6906:OC(=O)CSCC1=CC=CC=C1                                                                                                                                                                                                                 :      2.9588:      9.3260:      7.1175:      2.2085:      0.0000:    YES   
*:           6908:CCOC1=CC(=CC=C1O)C=O                                                                                                                                                                                                                 :      3.0665:      9.9590:      7.2366:      2.7224:      0.0000:    YES   
*:           6913:O[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                            :      4.9414:      8.0380:      9.3093:     -1.2713:      0.0000:    YES   
*:           6917:CO[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      5.0606:      8.4370:      9.4411:     -1.0041:      0.0000:    YES   
*:           6918:COC1=CC=C(COC=O)C=C1                                                                                                                                                                                                                 :      2.2451:      5.9390:      6.3286:     -0.3896:      0.0000:    YES   
*:           6919:COC1=CC=CC(=C1OC)C=O                                                                                                                                                                                                                 :      2.0915:      7.3280:      6.1587:      1.1693:      0.0000:    YES   
*:           6920:COC1=CC(=C(OC)C=C1)C=O                                                                                                                                                                                                               :      2.9568:      7.3280:      7.1154:      0.2126:      0.0000:    YES   
*:           6923:COC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                               :      3.2488:      5.6880:      7.4381:     -1.7501:      0.0000:    YES   
*:           6932:CCOC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                               :      4.2238:      8.3200:      8.5160:     -0.1960:      0.0000:    YES   
*:           6935:COC1=C(OC)C=C(C=O)C=C1                                                                                                                                                                                                               :      3.1617:      7.3280:      7.3418:     -0.0138:      0.0000:    YES   
*:           6940:CCOC(=O)C1=CC(=CC=C1)O                                                                                                                                                                                                               :      4.0189:      8.3200:      8.2896:      0.0304:      0.0000:    YES   
*:           6942:CCC(=O)C1=C(O)C=C(O)C=C1                                                                                                                                                                                                             :      6.1153:      9.7500:     10.6072:     -0.8572:      0.0000:    YES   
*:           6945:OC[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                                                             :      3.4202:      9.3940:      7.6277:      1.7663:      0.0000:    YES   
*:           6946:CC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                                               :      5.1988:      7.7330:      9.5939:     -1.8609:      0.0000:    YES   
*:           6953:CCOC1=CC(=C(C=C1)C(O)=O)O                                                                                                                                                                                                            :      6.5008:      8.9510:     11.0334:     -2.0824:      0.0000:    YES   
*:           6957:COC1=C(OC)C=C(C=C1)C(O)=O                                                                                                                                                                                                            :      5.4387:      9.4210:      9.8592:     -0.4382:      0.0000:    YES   
*:           6960:CCOC1=CC(=CC=C1O)C(O)=O                                                                                                                                                                                                              :      5.6355:     12.0530:     10.0767:      1.9763:      0.0000:    YES   
*:           6961:COC1=C(O)C=CC(=C1)CC(O)=O                                                                                                                                                                                                            :      6.5008:     12.5650:     11.0334:      1.5316:      0.0000:    YES   
*:           6970:COC1=CC(=CC(=C1)OC)C(O)=O                                                                                                                                                                                                            :      5.6129:      9.4210:     10.0518:     -0.6308:      0.0000:    YES   
*:           6974:COC(=O)C1=C(O)C(=CC=C1)OC                                                                                                                                                                                                            :      6.3281:      6.5700:     10.8424:     -4.2724:      0.0000:    YES   
*:           6978:COC1=C(OC)C(=CC(=C1)C(O)=O)O                                                                                                                                                                                                         :      8.0948:     13.4030:     12.7956:      0.6074:      0.0000:    YES   
*:           6980:COC1=C(OC)C(=C(C=C1)C(O)=O)O                                                                                                                                                                                                         :      8.0077:     10.3040:     12.6993:     -2.3953:      0.0000:    YES   
*:           6981:COC1=CC(=O)C(=C(OC)C1=O)OC                                                                                                                                                                                                           :      6.4691:      9.4600:     10.9983:     -1.5383:      0.0000:    YES   
*:           6984:C1CSC(S1)C2=CC=CC=C2                                                                                                                                                                                                                 :      1.8739:      6.5260:      5.9181:      0.6079:      0.0001:    YES   
*:           6988:C1CNC2=C(C1)C=CC=C2                                                                                                                                                                                                                  :      3.3961:      5.5690:      7.6010:     -2.0320:      0.0000:    YES   
*:           6992:NC1CC2=CC=CC=C2C1                                                                                                                                                                                                                    :      2.4583:      6.4030:      6.5643:     -0.1613:      0.0000:    YES   
*:           6993:CN(C(C)=O)C1=CC=CC=C1                                                                                                                                                                                                                :      3.6405:      6.9000:      7.8712:     -0.9712:      0.0000:    YES   
*:           6998:CN(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                                                :      3.5534:      6.6700:      7.7749:     -1.1049:      0.0000:    YES   
*:           7000:CC(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                                                :      3.6405:      8.1670:      7.8712:      0.2958:      0.0000:    YES   
*:           7003:CN(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                                :      3.6405:      7.9710:      7.8712:      0.0998:      0.0000:    YES   
*:           7008:O=CNCCC1=CC=CC=C1                                                                                                                                                                                                                    :      3.2336:      8.4440:      7.4213:      1.0227:      0.0000:    YES   
*:           7010:CC1=CC=C(C=C1)C(=O)CN                                                                                                                                                                                                                :      3.4841:      7.6540:      7.6983:     -0.0443:      0.0000:    YES   
*:           7012:C[CH](C(C)=O)C1=CC=CC=N1                                                                                                                                                                                                             :      1.2048:      8.1580:      5.1784:      2.9796:      0.0000:    YES   
*:           7016:CN1COC2=C(C1)C=CC=C2                                                                                                                                                                                                                 :      3.0554:      5.9360:      7.2244:     -1.2884:      0.0000:    YES   
*:           7017:OC1=C2NCCCC2=CC=C1                                                                                                                                                                                                                   :      3.5918:      9.5510:      7.8174:      1.7336:      0.0000:    YES   
*:           7028:CCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                                                 :      4.2893:      7.5380:      8.5885:     -1.0505:      0.0000:    YES   
*:           7029:COC1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                                               :      4.2309:      9.4380:      8.5239:      0.9141:      0.0000:    YES   
*:           7037:CN(C(C)=O)C1=CC=C(O)C=C1                                                                                                                                                                                                             :      6.1224:     10.8790:     10.6150:      0.2640:      0.0000:    YES   
*:           7038:CC1=CC(=C(C(=C1)C)[N+]([O-])=O)C                                                                                                                                                                                                     :      2.1881:      4.5440:      6.2655:     -1.7215:      0.0000:    YES   
*:           7039:CC(C)OC(=O)C1=CC=CN=C1                                                                                                                                                                                                               :      3.8394:      7.0960:      8.0911:     -0.9951:      0.0000:    YES   
*:           7048:CCNC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                               :      6.2545:      9.9510:     10.7610:     -0.8100:      0.0000:    YES   
*:           7049:C[CH](CC1=CC=CC=C1)[N+]([O-])=O                                                                                                                                                                                                      :      1.1903:      5.2230:      5.1625:      0.0605:      0.0000:    YES   
*:           7056:CCOC(=O)C1=C(C)C=CN=C1                                                                                                                                                                                                               :      2.8644:      7.1770:      7.0132:      0.1638:      0.0000:    YES   
*:           7057:C[CH](N)C(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                          :      5.6187:     11.5560:     10.0581:      1.4979:      0.0000:    YES   
*:           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   
*:           7085:N[CH](CC1=CC=C(O)C=C1)C(O)=O                                                                                                                                                                                                         :      7.2003:     13.9030:     11.8067:      2.0963:      0.0000:    YES   
*:           7086:COCCOC(=O)C1=CC=NC=C1                                                                                                                                                                                                                :      3.5132:      9.1510:      7.7304:      1.4206:      0.0000:    YES   
*:           7087:N[CH]([CH](O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      7.2348:     14.3560:     11.8448:      2.5112:      0.0000:    YES   
*:           7088:CC(=O)C1=C(C)NC(=C1C)C(O)=O                                                                                                                                                                                                          :      6.7968:     12.3930:     11.3606:      1.0324:      0.0000:    YES   
*:           7089:OC[CH](NC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                           :      6.5138:     13.5210:     11.0477:      2.4733:      0.0000:    YES   
*:           7097:N[C](CO)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                          :      6.5694:     14.3560:     11.1092:      3.2468:      0.0000:    YES   
*:           7103:COC1=CC=CC(=C1OC)C(N)=O                                                                                                                                                                                                              :      4.3021:     11.1110:      8.6026:      2.5084:      0.0000:    YES   
*:           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   
*:           7114:CCOC(=O)C1=C(C)C=C(O)N=C1O                                                                                                                                                                                                           :      6.3053:     12.0420:     10.8172:      1.2248:      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   
*:           7130:CC(=NNC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                             :      6.5615:      9.9790:     11.1004:     -1.1214:      0.0000:    YES   
*:           7133:CC(C)=NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                             :      5.5605:     10.8630:      9.9938:      0.8692:      0.0000:    YES   
*:           7134:COC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                            :      5.2845:      8.6950:      9.6887:     -0.9937:      0.0001:    YES   
*:           7135:CC(=NNC(N)=S)C1=CC=C(O)C=C1                                                                                                                                                                                                          :      6.6864:     11.3270:     11.2386:      0.0884:      0.0001:    YES   
*:           7137:COC1=CC=C(C=C1)C=NNC(N)=O                                                                                                                                                                                                            :      6.7727:     11.3320:     11.3340:     -0.0020:      0.0000:    YES   
*:           7139:CC(=O)NC1=NC(=CC=C1)NC(C)=O                                                                                                                                                                                                          :      8.4278:     13.8330:     13.1637:      0.6693:      0.0000:    YES   
*:           7140:NC(=O)NNC(=O)CC1=CC=CC=C1                                                                                                                                                                                                            :      8.5826:     15.3990:     13.3348:      2.0642:      0.0000:    YES   
*:           7142:NC(=O)NC(=O)NCC1=CC=CC=C1                                                                                                                                                                                                            :      9.3908:     13.4450:     14.2284:     -0.7834:      0.0000:    YES   
*:           7143:CCCCN1C=C(C#N)C(=O)NC1=O                                                                                                                                                                                                             :      8.4283:     12.0030:     13.1643:     -1.1613:      0.0001:    YES   
*:           7144:COC1=C(O)C=CC(=C1)C=NNC(N)=S                                                                                                                                                                                                         :      7.8535:     12.6780:     12.5288:      0.1492:      0.0001:    YES   
*:           7149:NC1=NC2=C(C[CH](CC2)C(O)=O)C(=N1)O                                                                                                                                                                                                   :      9.8369:     14.5720:     14.7215:     -0.1495:      0.0001:    YES   
*:           7150:CCC1(CCSC#N)C(=O)NC(=O)NC1=O                                                                                                                                                                                                         :     11.1278:     15.6680:     16.1486:     -0.4806:      0.0001:    YES   
*:           7159:NC1=NC(=C2C[CH](CCC2=N1)C#N)N                                                                                                                                                                                                        :      8.5386:     12.2940:     13.2862:     -0.9922:      0.0001:    YES   
*:           7170:NC(=S)NN=CC1=NC(=CC=C1)C=NNC(N)=S                                                                                                                                                                                                    :      9.5835:     15.5500:     14.4414:      1.1086:      0.0001:    YES   
*:           7176:C#CCCCCCC#C                                                                                                                                                                                                                          :     -0.3855:      1.9630:      3.4203:     -1.4573:      0.0001:    YES   
*:           7181:C[CH]1CNC2=C(N1)C=CC=C2                                                                                                                                                                                                              :      4.8743:      8.7210:      9.2352:     -0.5142:      0.0000:    YES   
*:           7184:CC(=O)NC1=CC(=CC(=N1)C)C                                                                                                                                                                                                             :      4.5165:     11.0070:      8.8396:      2.1674:      0.0000:    YES   
*:           7187:CCC(=O)NNC1=CC=CC=C1                                                                                                                                                                                                                 :      5.4381:     10.4660:      9.8585:      0.6075:      0.0000:    YES   
*:           7193:CN(C)C1=CC=C(N=O)C(=C1)C                                                                                                                                                                                                             :      4.9078:      6.0050:      9.2722:     -3.2672:      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   
*:           7202:CC1=CC(=C(C)C=C1)NNC=O                                                                                                                                                                                                               :      5.0877:     10.3670:      9.4712:      0.8958:      0.0000:    YES   
*:           7207:CCOC1=C(NC(N)=S)C=CC=C1                                                                                                                                                                                                              :      4.0558:      8.1650:      8.3304:     -0.1654:      0.0000:    YES   
*:           7209:CCOC1=CC=C(NC(N)=O)C=C1                                                                                                                                                                                                              :      6.4127:     10.8010:     10.9360:     -0.1350:      0.0000:    YES   
*:           7211:COC1=C(NC(C)=O)C=CC(=C1)N                                                                                                                                                                                                            :      6.2850:     12.8890:     10.7947:      2.0943:      0.0000:    YES   
*:           7214:NNC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                                                                                                           :      6.3128:     15.7380:     10.8255:      4.9125:      0.0000:    YES   
*:           7216:N[CH](CC1=CC(=CC=C1)N)C(O)=O                                                                                                                                                                                                         :      6.9290:     13.3710:     11.5067:      1.8643:      0.0000:    YES   
*:           7225:CCC1(CC=C)C(=O)NC(=O)NC1=O                                                                                                                                                                                                           :      7.8363:     12.4470:     12.5098:     -0.0628:      0.0000:    YES   
*:           7226:CCOC(=O)C1=CNC(=C1C)C=NO                                                                                                                                                                                                             :      6.8519:     11.2460:     11.4215:     -0.1755:      0.0001:    YES   
*:           7231:CC(=O)NC1=C(C)C(=CC=C1)S(N)(=O)=O                                                                                                                                                                                                    :      8.2642:     12.2720:     12.9828:     -0.7108:      0.0001:    YES   
*:           7235:N[CH](CO)[CH](O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                            :      6.7287:     14.2450:     11.2854:      2.9596:      0.0001:    YES   
*:           7242:CC(C)NS(=O)(=O)C1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                                             :      4.2522:      8.1900:      8.5474:     -0.3574:      0.0001:    YES   
*:           7245:OC[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O                                                                                                                                                                                                 :     10.0220:     17.1120:     14.9262:      2.1858:      0.0001:    YES   
*:           7247:CCOC(=O)N1N=C(CC1=O)C(=O)OCC                                                                                                                                                                                                         :      7.4604:      7.6970:     12.0942:     -4.3972:      0.0000:    YES   
*:           7248:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O                                                                                                                                                                                           :     12.6437:     18.5500:     17.8245:      0.7255:      0.0001:    YES   
*:           7252:COC1=NC=NC2=C1C=NN2C(C)C                                                                                                                                                                                                             :      6.4140:      8.4020:     10.9374:     -2.5354:      0.0001:    YES   
*:           7253:CCCCN1C=NC2=C1N=CN=C2O                                                                                                                                                                                                               :      6.8551:     11.9870:     11.4251:      0.5619:      0.0001:    YES   
*:           7257:CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                      :      9.6731:     11.6090:     14.5405:     -2.9315:      0.0001:    YES   
*:           7262:CCNC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                           :     10.7958:     17.4280:     15.7816:      1.6464:      0.0000:    YES   
*:           7263:CC(=O)NC1=NC(=NC(=C1)C)NC(C)=O                                                                                                                                                                                                       :      9.6374:     10.6230:     14.5009:     -3.8779:      0.0000:    YES   
*:           7266:CC(C)CS(=O)(=O)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                     :      8.8860:     11.3780:     13.6703:     -2.2923:      0.0001:    YES   
*:           7267:CCCCS(=O)(=O)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                       :      8.9445:     11.3780:     13.7349:     -2.3569:      0.0001:    YES   
*:           7268:CCNC1=NC2=C(S1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                     :     11.3163:     14.7540:     16.3570:     -1.6030:      0.0001:    YES   
*:           7271:COC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                     :     10.5691:     11.6740:     15.5310:     -3.8570:      0.0001:    YES   
*:           7284:CCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                               :      6.7639:      9.2780:     11.3243:     -2.0463:      0.0001:    YES   
*:           7297:NC1=C2N=C(NC2=NC=N1)N3CCOCC3                                                                                                                                                                                                         :     11.0414:     17.1160:     16.0532:      1.0628:      0.0001:    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   
*:           7315:CCOCC1=CC=CC=C1                                                                                                                                                                                                                      :      0.4781:      4.0340:      4.3751:     -0.3411:      0.0000:    YES   
*:           7322:CC1=C(C)C=C(O)C(=C1)C                                                                                                                                                                                                                :      2.8502:      6.1230:      6.9975:     -0.8745:      0.0000:    YES   
*:           7325:CCCC1=CC(=CC=C1)O                                                                                                                                                                                                                    :      2.1649:      5.9630:      6.2398:     -0.2768:      0.0000:    YES   
*:           7329:OCCOCC1=CC=CC=C1                                                                                                                                                                                                                     :      1.2412:      8.4710:      5.2187:      3.2523:      0.0000:    YES   
*:           7331:C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                                                :      2.8218:      7.6880:      6.9661:      0.7219:      0.0000:    YES   
*:           7338:CC1=C(CC=C)C(=O)C[CH]1O                                                                                                                                                                                                              :      2.0003:      8.6720:      6.0579:      2.6141:      0.0000:    YES   
*:           7341:COC1=CC=C(OCCO)C=C1                                                                                                                                                                                                                  :      3.5504:      9.0390:      7.7715:      1.2675:      0.0000:    YES   
*:           7346:CCCC(=O)OCC1=CC=CO1                                                                                                                                                                                                                  :      3.1845:      4.6040:      7.3670:     -2.7630:      0.0000:    YES   
*:           7350:COC1=C(O)C(=CC(=C1)C)OC                                                                                                                                                                                                              :      5.0930:      8.6660:      9.4770:     -0.8110:      0.0000:    YES   
*:           7359:OC(=O)[CH]1C(=O)OC12CCCCC2                                                                                                                                                                                                           :      4.4731:      8.9790:      8.7916:      0.1874:      0.0001:    YES   
*:           7381:CCNCC1=CC=CC=C1                                                                                                                                                                                                                      :      2.8008:      5.7500:      6.9429:     -1.1929:      0.0000:    YES   
*:           7384:CCNC1=CC=C(C)C=C1                                                                                                                                                                                                                    :      2.7423:      5.2130:      6.8782:     -1.6652:      0.0000:    YES   
*:           7385:CCCC1=CC=C(N)C=C1                                                                                                                                                                                                                    :      2.0112:      5.4320:      6.0700:     -0.6380:      0.0000:    YES   
*:           7390:CC1=CC=C(CCN)C=C1                                                                                                                                                                                                                    :      2.3768:      6.0480:      6.4741:     -0.4261:      0.0000:    YES   
*:           7393:CC1=C(C)C=C(N)C(=C1)C                                                                                                                                                                                                                :      2.4918:      5.5920:      6.6012:     -1.0092:      0.0000:    YES   
*:           7395:CC(C)CC1=CC=CC=N1                                                                                                                                                                                                                    :      0.0792:      4.7400:      3.9341:      0.8059:      0.0000:    YES   
*:           7397:CNC1=C(C)C=CC=C1C                                                                                                                                                                                                                    :      3.1474:      5.2930:      7.3260:     -2.0330:      0.0000:    YES   
*:           7398:CC1=C(NCCO)C=CC=C1                                                                                                                                                                                                                   :      3.9421:      9.6500:      8.2046:      1.4454:      0.0000:    YES   
*:           7399:CC1=CC=CC(=C1)NCCO                                                                                                                                                                                                                   :      3.7373:      9.6500:      7.9782:      1.6718:      0.0000:    YES   
*:           7414:C[CH](N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                           :      4.3895:     10.4050:      8.6992:      1.7058:      0.0000:    YES   
*:           7417:CCCCOC1=CC=CC=N1                                                                                                                                                                                                                     :      0.7280:      5.0510:      4.6514:      0.3996:      0.0000:    YES   
*:           7418:CCC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                               :      7.6709:     12.8730:     12.3270:      0.5460:      0.0000:    YES   
*:           7422:C[CH]1CC(=O)C[C](C)(C1)C#N                                                                                                                                                                                                           :      2.0773:      7.4270:      6.1431:      1.2839:      0.0001:    YES   
*:           7424:COC1=CC=C(CCN)C=C1                                                                                                                                                                                                                   :      2.9671:      7.3190:      7.1267:      0.1923:      0.0000:    YES   
*:           7429:O=C1CSC(=S)N1C2CCCCC2                                                                                                                                                                                                                :      1.6820:      6.9830:      5.7060:      1.2770:      0.0001:    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   
*:           7448:CNS(=O)(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                         :      3.6289:      5.9470:      7.8584:     -1.9114:      0.0001:    YES   
*:           7450:CC(C)OC(=O)NCC1=CC=CO1                                                                                                                                                                                                               :      5.6734:      7.9100:     10.1187:     -2.2087:      0.0000:    YES   
*:           7451:COCC1=C(CO)C=NC(=C1O)C                                                                                                                                                                                                               :      5.3215:     15.3750:      9.7296:      5.6454:      0.0000:    YES   
*:           7453:COC1=C(OC)C(=CC(=C1)N)OC                                                                                                                                                                                                             :      6.2999:      9.4050:     10.8112:     -1.4062:      0.0000:    YES   
*:           7455:CCS(=O)(=O)C1=CC(=C(OC)C=C1)N                                                                                                                                                                                                        :      6.6735:     10.4610:     11.2243:     -0.7633:      0.0000:    YES   
*:           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   
*:           7471:CCCC(=NNC(N)=O)C1=CC=CO1                                                                                                                                                                                                             :      7.0290:      9.7350:     11.6173:     -1.8823:      0.0000:    YES   
*:           7472:NC1=NC(=C2C[CH](CO)CCC2=N1)O                                                                                                                                                                                                         :      7.8003:     13.7570:     12.4700:      1.2870:      0.0001:    YES   
*:           7479:OC1=NC(=C(CN2CCOCC2)C=N1)O                                                                                                                                                                                                           :      7.7711:     18.9280:     12.4377:      6.4903:      0.0001:    YES   
*:           7480:CCCCNC(=O)C1=CC(=NC(=N1)O)O                                                                                                                                                                                                          :     10.3414:     19.1760:     15.2792:      3.8968:      0.0000:    YES   
*:           7487:CN(C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                                              :      6.3785:      8.7570:     10.8981:     -2.1411:      0.0001:    YES   
*:           7489:NC1=NC(=NC(=N1)N)[CH]2CCCC=C2                                                                                                                                                                                                        :      7.6193:      9.0250:     12.2699:     -3.2449:      0.0001:    YES   
*:           7491:CCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                               :      8.3862:     12.4510:     13.1178:     -0.6668:      0.0001:    YES   
*:           7493:CC(C)NC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                           :      7.7848:     11.2370:     12.4528:     -1.2158:      0.0001:    YES   
*:           7494:CCCNC1=C2N=CN(C)C2=NC=N1                                                                                                                                                                                                             :      8.2087:     11.2370:     12.9215:     -1.6845:      0.0001:    YES   
*:           7495:CCN(CC)C1=C2N=CNC2=NC=N1                                                                                                                                                                                                             :      8.2087:     11.2550:     12.9215:     -1.6665:      0.0001:    YES   
*:           7502:CCCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                                             :      8.2087:     11.2370:     12.9215:     -1.6845:      0.0001:    YES   
*:           7505:CCCCNC1=C2N=CNC2=NC(=N1)O                                                                                                                                                                                                            :     10.9098:     16.4260:     15.9076:      0.5184:      0.0001:    YES   
*:           7509:COCCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                              :      8.9766:     14.5040:     13.7704:      0.7336:      0.0001:    YES   
*:           7510:CN(C)CCOC1=C2N=CNC2=NC=N1                                                                                                                                                                                                            :      8.7991:     13.1520:     13.5742:     -0.4222:      0.0001:    YES   
*:           7512:CCCCOC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                            :      8.3642:      9.5030:     13.0934:     -3.5904:      0.0001:    YES   
*:           7513:CCCCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                                            :      8.6130:     11.8890:     13.3685:     -1.4795:      0.0001:    YES   
*:           7516:CNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                     :     12.8917:     13.5560:     18.0988:     -4.5428:      0.0001:    YES   
*:           7527:CN(C)C1=C2N=C(NC2=NC(=N1)S(C)(=O)=O)S(C)(=O)=O                                                                                                                                                                                       :     12.9316:     17.1810:     18.1428:     -0.9618:      0.0001:    YES   
*:           7529:CCCCNC1=C2N=CNC2=NC(=N1)S                                                                                                                                                                                                            :      9.2429:     11.8660:     14.0649:     -2.1989:      0.0001:    YES   
*:           7530:CCCCSC1=C2N=CNC2=NC(=N1)N                                                                                                                                                                                                            :      8.8180:      9.1800:     13.5951:     -4.4151:      0.0001:    YES   
*:           7534:CCCCN1C=NC2=C1N=C(N)N=C2S                                                                                                                                                                                                            :      7.4530:      7.3290:     12.0861:     -4.7571:      0.0001:    YES   
*:           7537:CC1=C(N)C(=C(N)C(=C1)C)C                                                                                                                                                                                                             :      4.7023:      9.0440:      9.0451:     -0.0011:      0.0000:    YES   
*:           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   
*:           7544:CCCCCC1=CN=CC=N1                                                                                                                                                                                                                     :      1.3186:      5.0000:      5.3043:     -0.3043:      0.0000:    YES   
*:           7547:NC[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                                :      3.7537:      9.9550:      7.9964:      1.9586:      0.0000:    YES   
*:           7548:C[CH](CN)C1=C(N)C=CC=C1                                                                                                                                                                                                              :      4.3620:      9.4190:      8.6689:      0.7501:      0.0000:    YES   
*:           7551:CCCCC1=C(C)N=C(S)N=C1O                                                                                                                                                                                                               :      2.7312:      8.4870:      6.8659:      1.6211:      0.0000:    YES   
*:           7552:CC(=C)C(=O)NCNC(=O)C(C)=C                                                                                                                                                                                                            :      7.3942:      8.5530:     12.0211:     -3.4681:      0.0000:    YES   
*:           7558:C[CH]1CCCC[C]12NC(=O)NC2=O                                                                                                                                                                                                           :      5.9459:      8.4210:     10.4199:     -1.9989:      0.0001:    YES   
*:           7559:CCOC(=O)C1=CNC(=C1C)CN                                                                                                                                                                                                               :      6.6900:     11.0120:     11.2425:     -0.2305:      0.0000:    YES   
*:           7569:COC(=S)SSC(=S)NC[CH](C)NC(=S)SSC(=S)OC                                                                                                                                                                                               :      2.8046:     11.0420:      6.9471:      4.0949:      0.0001:    YES   
*:           7570:CCCCC[C]1(NC(=O)NC1=O)C=O                                                                                                                                                                                                            :      7.2696:     11.2250:     11.8833:     -0.6583:      0.0000:    YES   
*:           7578:NC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                                      :     10.3958:     14.1440:     15.3394:     -1.1954:      0.0000:    YES   
*:           7581:CCCCNC(=O)NC=C(C(O)=O)C(O)=O                                                                                                                                                                                                         :     12.5413:     18.8010:     17.7114:      1.0896:      0.0000:    YES   
*:           7582:CCOC(=O)C(CC([N+]([O-])=O)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                      :      6.9390:     12.3730:     11.5178:      0.8552:      0.0001:    YES   
*:           7587:ON(O)NC(=N)NCCC1=CC=CC=C1                                                                                                                                                                                                            :     11.7176:     19.0350:     16.8007:      2.2343:      0.0001:    YES   
*:           7589:CCNC(=S)NC1C(=O)N(C)C(=O)N(C)C1=O                                                                                                                                                                                                    :     11.0295:     15.8150:     16.0399:     -0.2249:      0.0001:    YES   
*:           7598:CCNC1=NC2=C(NCC)N=CN=C2N1                                                                                                                                                                                                            :     10.7562:     15.6760:     15.7378:     -0.0618:      0.0001:    YES   
*:           7605:O=C1CCC[CH]2CCC[CH]12                                                                                                                                                                                                                :     -0.1935:      4.2780:      3.6326:      0.6454:      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   
*:           7612:C[CH]1C[CH](C)C(=O)C=C1C                                                                                                                                                                                                             :      0.3978:      4.1790:      4.2863:     -0.1073:      0.0000:    YES   
*:           7614:C[CH]1CCCC[C]1(O)C#C                                                                                                                                                                                                                 :      1.7918:      5.8480:      5.8274:      0.0206:      0.0001:    YES   
*:           7619:CC=CC(=O)OC1CCCC1                                                                                                                                                                                                                    :      1.8929:      3.7030:      5.9392:     -2.2362:      0.0000:    YES   
*:           7620:COC(=O)[CH]1CCC(=CC1)C                                                                                                                                                                                                               :      1.4240:      3.3580:      5.4208:     -2.0628:      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   
*:           7632:CCOC(=O)[CH]1OC12CCCC2                                                                                                                                                                                                               :      2.2181:      5.4340:      6.2987:     -0.8647:      0.0000:    YES   
*:           7636:CCCCCC#COC(=O)OC                                                                                                                                                                                                                     :      2.6219:      2.3680:      6.7451:     -4.3771:      0.0001:    YES   
*:           7639:CCOC(=O)CC(=C)C(=O)OCC                                                                                                                                                                                                               :      3.7816:      6.2160:      8.0272:     -1.8112:      0.0000:    YES   
*:           7641:CC(=O)OC1(CCCCC1)C(O)=O                                                                                                                                                                                                              :      5.1726:      7.7750:      9.5650:     -1.7900:      0.0000:    YES   
*:           7644:CCOC(=O)[C]1(CC)CCOC1=O                                                                                                                                                                                                              :      2.2256:      6.2430:      6.3070:     -0.0640:      0.0000:    YES   
*:           7645:C[CH]1CCC[CH]([CH]1C(O)=O)C(O)=O                                                                                                                                                                                                     :      5.6278:     11.0070:     10.0682:      0.9388:      0.0000:    YES   
*:           7650:CC(=O)O[CH]1CCC[CH]1OC(C)=O                                                                                                                                                                                                          :      3.1072:      6.2430:      7.2816:     -1.0386:      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   
*:           7652:COC(=O)[C]1(C)CC[CH](C)C(=O)O1                                                                                                                                                                                                       :      3.3209:      5.3930:      7.5179:     -2.1249:      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   
*:           7671:C[N+](C)(C)C1=CC=CC=C1                                                                                                                                                                                                               :      6.4630:     13.1790:     10.9915:      2.1875:      0.0000:    YES   
*:           7674:C1CCN(C1)C2=CCCC2                                                                                                                                                                                                                    :      2.4721:      4.1460:      6.5795:     -2.4335:      0.0000:    YES   
*:           7675:C=CCN(CC=C)CC=C                                                                                                                                                                                                                      :      2.1173:      4.0820:      6.1872:     -2.1052:      0.0000:    YES   
*:           7677:C1CN(CCO1)[CH]2CCC=C2                                                                                                                                                                                                                :      3.0203:      6.5210:      7.1855:     -0.6645:      0.0000:    YES   
*:           7681:CCC(CC)(SCC#C)C(N)=O                                                                                                                                                                                                                 :      2.4261:     10.0920:      6.5287:      3.5633:      0.0001:    YES   
*:           7686:CCCC1(C)CC(=O)NC(=O)C1                                                                                                                                                                                                               :      3.9063:      6.9830:      8.1651:     -1.1821:      0.0000:    YES   
*:           7703:CN(C)CCNC1=CC=CC=N1                                                                                                                                                                                                                  :      5.5396:     11.4440:      9.9707:      1.4733:      0.0000:    YES   
*:           7706:CCCN1C(=O)C=C(N)N(CC)C1=O                                                                                                                                                                                                            :      7.6596:     10.1770:     12.3145:     -2.1375:      0.0000:    YES   
*:           7707:CCOC1=CC(CCC1)=NNC(N)=O                                                                                                                                                                                                              :      6.3013:      9.7170:     10.8128:     -1.0958:      0.0000:    YES   
*:           7709:NC(=O)CC[CH](NC(=O)OCC=C)C(N)=O                                                                                                                                                                                                      :     10.0374:     15.8330:     14.9432:      0.8898:      0.0000:    YES   
*:           7718:CCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                                                                                                                      :     11.1913:     13.4310:     16.2188:     -2.7878:      0.0001:    YES   
*:           7737:NC(=O)NC(=O)CC1CCCCC1                                                                                                                                                                                                                :      5.7402:      9.5850:     10.1925:     -0.6075:      0.0000:    YES   
*:           7740:CC(C)C[CH](NCCC#N)C(O)=O                                                                                                                                                                                                             :      6.6112:     11.3750:     11.1554:      0.2196:      0.0001:    YES   
*:           7743:NC(=O)[CH](N1CCCCCC1)C(O)=O                                                                                                                                                                                                          :      7.0336:     14.9470:     11.6223:      3.3247:      0.0000:    YES   
*:           7744:CCC(CC)C(=O)NC(=O)NC(C)=O                                                                                                                                                                                                            :      6.8159:     11.9630:     11.3817:      0.5813:      0.0000:    YES   
*:           7752:CC(C)(NC(=O)NC(C)(C)C(N)=O)C#N                                                                                                                                                                                                       :     10.5662:     17.1630:     15.5277:      1.6353:      0.0001:    YES   
*:           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   
*:           7794:CCCCCC(=O)OCC=C                                                                                                                                                                                                                      :      1.8989:      3.1460:      5.9457:     -2.7997:      0.0000:    YES   
*:           7795:CCCCCOC(=O)C(C)=C                                                                                                                                                                                                                    :      0.9525:      3.3470:      4.8995:     -1.5525:      0.0000:    YES   
*:           7801:CC(C)CCOC(=O)C(C)=C                                                                                                                                                                                                                  :      0.8941:      3.3470:      4.8349:     -1.4879:      0.0000:    YES   
*:           7802:CCC(CC)C(=O)OCC=C                                                                                                                                                                                                                    :      1.8404:      3.1460:      5.8811:     -2.7351:      0.0000:    YES   
*:           7809:CCC[CH](C(C)=O)C(=O)OCC                                                                                                                                                                                                              :      2.6867:      6.4370:      6.8167:     -0.3797:      0.0000:    YES   
*:           7819:COC[C]1(C)COC(=O)[CH](C)C1                                                                                                                                                                                                           :      0.9931:      5.4280:      4.9444:      0.4836:      0.0000:    YES   
*:           7821:CC(C)(CCC(O)=O)CCC(O)=O                                                                                                                                                                                                              :      5.6522:     10.6520:     10.0952:      0.5568:      0.0000:    YES   
*:           7822:CCC(OC(=O)CC)OC(=O)CC                                                                                                                                                                                                                :      4.3902:      5.8860:      8.7000:     -2.8140:      0.0000:    YES   
*:           7826:CCOC(=O)CCCC(=O)OCC                                                                                                                                                                                                                  :      3.4737:      5.8860:      7.6868:     -1.8008:      0.0000:    YES   
*:           7840:OC[CH]1[CH](CO)[CH](CO)C(=O)[CH]1CO                                                                                                                                                                                                  :      4.8238:     12.6700:      9.1793:      3.4907:      0.0000:    YES   
*:           7841:COCCOCCOC(=O)CC(C)=O                                                                                                                                                                                                                 :      2.2867:     10.5450:      6.3745:      4.1705:      0.0000:    YES   
*:           7842:OCC1(CO)CCC(CO)(CO)C1=O                                                                                                                                                                                                              :      5.4496:     12.6700:      9.8712:      2.7988:      0.0000:    YES   
*:           7852:CCCCCCCCC#N                                                                                                                                                                                                                          :      0.6503:      3.6540:      4.5655:     -0.9115:      0.0001:    YES   
*:           7853:C1CCC2(CC1)CCCN2                                                                                                                                                                                                                     :      1.5706:      4.6290:      5.5829:     -0.9539:      0.0000:    YES   
*:           7854:C[CH](N)CC1=CCCCC1                                                                                                                                                                                                                   :      1.3145:      4.4750:      5.2997:     -0.8247:      0.0000:    YES   
*:           7869:CC1=CC=C(C[N+](C)(C)C)O1                                                                                                                                                                                                             :      7.8471:     13.6310:     12.5217:      1.1093:      0.0000:    YES   
*:           7873:CCC[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                                               :      3.2191:      9.3220:      7.4053:      1.9167:      0.0000:    YES   
*:           7877:CC(C)[CH](O)C(C)(C)[CH](O)C#N                                                                                                                                                                                                        :      5.6805:      5.7080:     10.1265:     -4.4185:      0.0001:    YES   
*:           7879:CCOC(=O)C1(N)CCCCC1                                                                                                                                                                                                                  :      2.8674:      6.0610:      7.0165:     -0.9555:      0.0000:    YES   
*:           7880:C[CH](O)C(=O)NC1CCCCC1                                                                                                                                                                                                               :      4.9394:      8.0340:      9.3072:     -1.2732:      0.0000:    YES   
*:           7893:CC(C)OC(=O)C1(N)CCCC1                                                                                                                                                                                                                :      3.7839:      6.0610:      8.0297:     -1.9687:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                                                                         :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7895:CCCOC(=O)N1CCCCC1                                                                                                                                                                                                                    :      2.2550:      6.4600:      6.3395:      0.1205:      0.0000:    YES   
*:           7900:CC(C)[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                                                                           :      4.0700:      8.4440:      8.3460:      0.0980:      0.0000:    YES   
*:           7902:C[CH]1CCC[CH]1C[CH](N)C(O)=O                                                                                                                                                                                                         :      3.9003:      8.4440:      8.1584:      0.2856:      0.0000:    YES   
*:           7908:CCCCOCCOCCSC#N                                                                                                                                                                                                                       :      2.8751:      7.6060:      7.0251:      0.5809:      0.0001:    YES   
*:           7910:CN(C)C(=S)SCCCCCC(O)=O                                                                                                                                                                                                               :      3.7126:      8.5690:      7.9509:      0.6181:      0.0000:    YES   
*:           7912:CC(C)CC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                           :      5.3484:     10.8240:      9.7593:      1.0647:      0.0000:    YES   
*:           7922:CCOC(=O)CC[CH](N)C(=O)OCC                                                                                                                                                                                                            :      5.4589:      8.5750:      9.8815:     -1.3065:      0.0000:    YES   
*:           7925:CCOC(=O)N[CH](CC(C)C)C(O)=O                                                                                                                                                                                                          :      5.5732:     10.2740:     10.0078:      0.2662:      0.0000:    YES   
*:           7927:CC(C)(CO)[CH](O)C(=O)NCCC(O)=O                                                                                                                                                                                                       :      9.7410:     14.3670:     14.6155:     -0.2485:      0.0000:    YES   
*:           7930:C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O                                                                                                                                                                                                 :     12.8288:     20.9910:     18.0292:      2.9618:      0.0001:    YES   
*:           7931:CCOC(=O)[CH](C)CC(C)=NNC(N)=O                                                                                                                                                                                                        :      6.4920:     11.0190:     11.0236:     -0.0046:      0.0000:    YES   
*:           7935:CCCC=C(CC)C=NNC(N)=S                                                                                                                                                                                                                 :      3.3658:      5.4960:      7.5675:     -2.0715:      0.0000:    YES   
*:           7939:CCCC1CCCCC1                                                                                                                                                                                                                          :     -1.2154:      0.2240:      2.5028:     -2.2788:      0.0000:    YES   
*:           7950:CCC(CC)CCC(=O)NC(N)=O                                                                                                                                                                                                                :      5.1866:      9.2280:      9.5804:     -0.3524:      0.0000:    YES   
*:           7956:CC(=O)CC(C)(C)NC(=S)NCCO                                                                                                                                                                                                             :      4.8748:     13.2350:      9.2358:      3.9992:      0.0000:    YES   
*:           7962:CCOC(=O)NC[CH](C)NC(=O)OCC                                                                                                                                                                                                           :      8.3719:      9.2970:     13.1019:     -3.8049:      0.0000:    YES   
*:           7969:C=CC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                                                          :     14.9324:      8.8100:     20.3547:    -11.5447:      0.0001:    YES   
*:           7971:CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C                                                                                                                                                                                                       :      9.8030:      7.7640:     14.6841:     -6.9201:      0.0001:    YES   
*:           7974:CC(C)[CH]1CCCC[CH]1O                                                                                                                                                                                                                 :     -0.1204:      4.9390:      3.7134:      1.2256:      0.0000:    YES   
*:           7977:CCC(=O)CCCC(C)C                                                                                                                                                                                                                      :     -0.0042:      3.5670:      3.8419:     -0.2749:      0.0000:    YES   
*:           7980:CCCCC(=O)CCCC                                                                                                                                                                                                                        :      0.0543:      3.5670:      3.9065:     -0.3395:      0.0000:    YES   
*:           7984:OCCC1CCCCCC1                                                                                                                                                                                                                         :     -0.4524:      4.9390:      3.3464:      1.5926:      0.0000:    YES   
*:           7987:CC(C)C1CCC(O)CC1                                                                                                                                                                                                                     :      1.2080:      4.9390:      5.1820:     -0.2430:      0.0000:    YES   
*:           7988:C[CH](CC=O)CC(C)(C)C                                                                                                                                                                                                                 :     -0.1152:      3.3070:      3.7191:     -0.4121:      0.0000:    YES   
*:           7990:CCCC1(O)CCCCC1                                                                                                                                                                                                                       :      1.3717:      4.9390:      5.3630:     -0.4240:      0.0000:    YES   
*:           7991:CCC1CCC(CC1)OC                                                                                                                                                                                                                       :      0.8018:      2.5590:      4.7329:     -2.1739:      0.0000:    YES   
*:           7993:CC1(CCO)CCCCC1                                                                                                                                                                                                                       :      0.3967:      4.9390:      4.2851:      0.6539:      0.0000:    YES   
*:           7997:CCCCCCCOC(C)=O                                                                                                                                                                                                                       :     -0.1577:      3.0180:      3.6722:     -0.6542:      0.0000:    YES   
*:           7998:CCCCCCC1OCCO1                                                                                                                                                                                                                        :      0.2783:      3.9140:      4.1541:     -0.2401:      0.0000:    YES   
*:           8008:CC(C)C1OCCCCCO1                                                                                                                                                                                                                      :      0.2198:      3.9140:      4.0895:     -0.1755:      0.0000:    YES   
*:           8010:CCC[CH](C)C(=O)OC(C)C                                                                                                                                                                                                                :      1.3645:      3.0180:      5.3550:     -2.3370:      0.0000:    YES   
*:           8014:CCCCCC[CH](C)OC=O                                                                                                                                                                                                                    :      0.5920:      2.7590:      4.5010:     -1.7420:      0.0000:    YES   
*:           8016:CC1(C)C[C](C)(O)C(C)(C)O1                                                                                                                                                                                                            :      2.9464:      7.8960:      7.1039:      0.7921:      0.0000:    YES   
*:           8018:CCOC(=O)CCCC(C)C                                                                                                                                                                                                                     :      0.5861:      3.0180:      4.4945:     -1.4765:      0.0000:    YES   
*:           8021:CC(C)[CH]1OCOCC1(C)C                                                                                                                                                                                                                 :      0.4823:      3.9140:      4.3797:     -0.4657:      0.0000:    YES   
*:           8023:CC(C)(C)C[C](C)(O)COC(S)=S                                                                                                                                                                                                           :      0.7521:      8.2830:      4.6779:      3.6051:      0.0001:    YES   
*:           8028:CCCCCCCOC(=O)CO                                                                                                                                                                                                                      :      1.4076:      3.8240:      5.4027:     -1.5787:      0.0000:    YES   
*:           8032:CCC[CH](C)C(=O)OCCOC                                                                                                                                                                                                                 :      2.0133:      5.0730:      6.0722:     -0.9992:      0.0000:    YES   
*:           8033:CCCCC[C](C)(O)CC(O)=O                                                                                                                                                                                                                :      4.1297:      9.8360:      8.4120:      1.4240:      0.0000:    YES   
*:           8036:CCCCC(=O)O[CH](C)COC                                                                                                                                                                                                                 :      2.9883:      5.0730:      7.1501:     -2.0771:      0.0000:    YES   
*:           8046:CCOC(OCC)C(C)(C)OC=O                                                                                                                                                                                                                 :      2.9417:      6.1670:      7.0986:     -0.9316:      0.0000:    YES   
*:           8047:COCCC(=O)OCC[CH](C)OC                                                                                                                                                                                                                :      3.5786:      7.1270:      7.8028:     -0.6758:      0.0000:    YES   
*:           8050:CCS(=O)(=O)C1(CCCC1)S(=O)(=O)CC                                                                                                                                                                                                      :      5.2715:      8.8930:      9.6743:     -0.7813:      0.0001:    YES   
*:           8053:CCCCCCC1SCCS1                                                                                                                                                                                                                        :      0.5170:      4.6950:      4.4180:      0.2770:      0.0000:    YES   
*:           8061:CCCCCCCCC(N)=O                                                                                                                                                                                                                       :      1.4339:      7.0900:      5.4317:      1.6583:      0.0000:    YES   
*:           8066:CN1CCCC[CH]1C(C)(C)O                                                                                                                                                                                                                 :      2.8272:      8.4920:      6.9721:      1.5199:      0.0000:    YES   
*:           8067:CN1CCCCCC[CH]1CO                                                                                                                                                                                                                     :      1.7964:      8.4920:      5.8325:      2.6595:      0.0000:    YES   
*:           8075:CCCCNC(=O)CC(C)C                                                                                                                                                                                                                     :      2.9088:      6.8730:      7.0622:     -0.1892:      0.0000:    YES   
*:           8086:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                    :      3.0677:      4.8120:      7.2380:     -2.4260:      0.0000:    YES   
*:           8090:CC(C)N(C[CH](O)C=O)C(C)C                                                                                                                                                                                                             :      4.3758:      7.6660:      8.6841:     -1.0181:      0.0000:    YES   
*:           8106:C[CH](O)CC(C)(C)NC(=O)[CH](C)O                                                                                                                                                                                                       :      6.7153:      9.1150:     11.2705:     -2.1555:      0.0000:    YES   
*:           8112:CCCCN(CCCC)C1=NN=NN1                                                                                                                                                                                                                 :      5.2746:      7.2740:      9.6778:     -2.4038:      0.0000:    YES   
*:           8115:CCCCC[CH](C)CC                                                                                                                                                                                                                       :     -1.4061:     -0.6020:      2.2920:     -2.8940:      0.0000:    YES   
*:           8116:CCCC[CH](C)CCC                                                                                                                                                                                                                       :     -1.4061:     -0.6020:      2.2920:     -2.8940:      0.0000:    YES   
*:           8117:CC(C)(C)CC(C)(C)C                                                                                                                                                                                                                    :     -1.0979:     -0.6020:      2.6328:     -3.2348:      0.0000:    YES   
*:           8118:CCCCCCC(C)C                                                                                                                                                                                                                          :     -1.2679:     -0.6020:      2.4447:     -3.0467:      0.0000:    YES   
*:           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   
*:           8124:CCCCCCCCC(=O)NN                                                                                                                                                                                                                      :      3.3085:      9.4690:      7.5042:      1.9648:      0.0000:    YES   
*:           8130:CCCCNC(=S)NCCCC                                                                                                                                                                                                                      :      3.1577:      5.3800:      7.3375:     -1.9575:      0.0000:    YES   
*:           8131:CCCCCCNC(=S)NCC                                                                                                                                                                                                                      :      3.1577:      5.3800:      7.3375:     -1.9575:      0.0000:    YES   
*:           8132:CC(C)(C)NC(=S)NC(C)(C)C                                                                                                                                                                                                              :      2.9038:      5.3800:      7.0568:     -1.6768:      0.0000:    YES   
*:           8134:NNC(=O)CCCCCCCC(=O)NN                                                                                                                                                                                                                :      8.1921:     15.5900:     12.9031:      2.6869:      0.0000:    YES   
*:           8144:CCCCCCC(C)(C)O                                                                                                                                                                                                                       :      0.5844:      4.3850:      4.4925:     -0.1075:      0.0000:    YES   
*:           8145:CCC(O)(CC)CC(C)C                                                                                                                                                                                                                     :      1.3282:      4.3850:      5.3149:     -0.9299:      0.0000:    YES   
*:           8153:CCC(OC(C)C)OC(C)C                                                                                                                                                                                                                    :      1.7458:      3.5580:      5.7765:     -2.2185:      0.0000:    YES   
*:           8156:OCCSCCCCCSCCO                                                                                                                                                                                                                        :      2.4049:     10.2120:      6.5052:      3.7068:      0.0000:    YES   
*:           8157:COC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                                              :      1.3096:      8.0770:      5.2943:      2.7827:      0.0000:    YES   
*:           8166:CCSC(SCC)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                                     :      8.6130:     13.0860:     13.3684:     -0.2824:      0.0001:    YES   
*:           8169:CCSCCS(=O)(=O)CS(=O)(=O)CCSCC                                                                                                                                                                                                        :      7.3283:     12.7280:     11.9481:      0.7799:      0.0001:    YES   
*:           8186:CC[CH](C)NN([CH](C)CC)C(N)=O                                                                                                                                                                                                         :      5.0759:     10.3960:      9.4580:      0.9380:      0.0000:    YES   
*:           8188:OS(=O)(=O)CN1CCN(CC1)CCN(CS(O)(=O)=O)CS(O)(=O)=O                                                                                                                                                                                     :     20.5359:     23.4470:     26.5496:     -3.1026:      0.0001:    YES   
*:           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   
*:           8192:CCCN(CCC)CCCN                                                                                                                                                                                                                        :      3.1601:      7.6860:      7.3401:      0.3459:      0.0000:    YES   
*:           8201:C[N+]1(C)CCC[N+](C)(C)CC1                                                                                                                                                                                                            :     11.9259:     18.1350:     17.0310:      1.1040:      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   
*:           8209:OC(=O)C1=CC2=CC(=CC=C2S1)[N+]([O-])=O                                                                                                                                                                                                :      4.7918:     10.6440:      9.1440:      1.5000:      0.0001:    YES   
*:           8211:N#CC(C#N)C1=CC=CC=C1                                                                                                                                                                                                                 :      4.2158:      8.9910:      8.5072:      0.4838:      0.0001:    YES   
*:           8221:OC(=O)C1=C(SN=N1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.4121:     10.5700:      6.5132:      4.0568:      0.0001:    YES   
*:           8223:OC1=CC(=C2N=CC=CC2=C1)[N+]([O-])=O                                                                                                                                                                                                   :      3.9462:     12.5480:      8.2091:      4.3389:      0.0001:    YES   
*:           8224:[O-][N+](=O)C1=C2C=CC=CC2=[N+]([O-])C=C1                                                                                                                                                                                             :      3.6059:     13.5650:      7.8330:      5.7320:      0.0001:    YES   
*:           8227:OC1=CC=NC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                                                                                   :      4.6245:     12.5480:      8.9590:      3.5890:      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   
*:           8248:OC1=CC2=C(C=CC(=O)O2)C=C1O                                                                                                                                                                                                           :      6.0734:     13.1240:     10.5608:      2.5632:      0.0000:    YES   
*:           8250:OC(=O)C1=C(C(O)=O)C(=CC(=C1)O)C(O)=O                                                                                                                                                                                                 :     11.7700:     20.3400:     16.8586:      3.4814:      0.0000:    YES   
*:           8259:OC1=C2C=CC=CC2=NC=C1                                                                                                                                                                                                                 :      3.3456:     10.1450:      7.5452:      2.5998:      0.0000:    YES   
*:           8264:OC1=CC2=C(C=C1)N=CC=C2                                                                                                                                                                                                               :      2.8856:     10.1450:      7.0366:      3.1084:      0.0000:    YES   
*:           8268:OC1=CC=C(C=C1)C2=NC=CS2                                                                                                                                                                                                              :      3.5439:     10.5140:      7.7644:      2.7496:      0.0001:    YES   
*:           8274:CC1=NC2=C(C=CC=C2)C(=O)O1                                                                                                                                                                                                            :      5.0867:      5.4610:      9.4700:     -4.0090:      0.0000:    YES   
*:           8277:OC(=O)CC1=CC=C(C=C1)C#N                                                                                                                                                                                                              :      4.2263:      9.3700:      8.5188:      0.8512:      0.0001:    YES   
*:           8278:OC(=O)C1=CC2=CC=CC=C2N1                                                                                                                                                                                                              :      4.2038:     10.7500:      8.4939:      2.2561:      0.0000:    YES   
*:           8280:CC1=CC=CC2=C1C(=O)NC2=O                                                                                                                                                                                                              :      5.4089:      7.9470:      9.8262:     -1.8792:      0.0000:    YES   
*:           8281:OC1=C2C=CC=CC2=C(O)N=C1                                                                                                                                                                                                              :      5.4620:     14.1280:      9.8849:      4.2431:      0.0000:    YES   
*:           8287:OC(=O)CSC1=NC2=CC=CC=C2S1                                                                                                                                                                                                            :      5.4891:     13.0910:      9.9149:      3.1761:      0.0001:    YES   
*:           8289:O=C1NC(=O)[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                        :      5.9180:      7.4130:     10.3890:     -2.9760:      0.0001:    YES   
*:           8299:OS(=O)(=O)C1=C2C=CN=CC2=CC=C1                                                                                                                                                                                                        :      6.1359:     12.4920:     10.6300:      1.8620:      0.0001:    YES   
*:           8301:OC(=O)C=CC1=CC=CC(=C1)[N+]([O-])=O                                                                                                                                                                                                   :      3.7217:     10.2920:      7.9610:      2.3310:      0.0000:    YES   
*:           8303:OC(=O)C=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                   :      3.6346:     10.2920:      7.8647:      2.4273:      0.0000:    YES   
*:           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   
*:           8311:SC1=C2N=CC=CC2=CC=C1                                                                                                                                                                                                                 :      2.2461:      7.1760:      6.3297:      0.8463:      0.0000:    YES   
*:           8313:CSC1=C2C=C(C=CC2=NC=N1)[N+]([O-])=O                                                                                                                                                                                                  :      5.3173:      8.8960:      9.7250:     -0.8290:      0.0001:    YES   
*:           8314:CC1=NC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                                                :      6.8422:     12.8890:     11.4107:      1.4783:      0.0001:    YES   
*:           8317:OC(=O)CNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                 :      9.4389:     16.9510:     14.2815:      2.6695:      0.0001:    YES   
*:           8320:CN1C=NC(=C1SC2=C3N=CNC3=NC=N2)[N+]([O-])=O                                                                                                                                                                                           :     12.4618:     14.5780:     17.6234:     -3.0454:      0.0001:    YES   
*:           8332:CC1=NC(=C2C=CC=CC2=N1)O                                                                                                                                                                                                              :      5.1095:     10.4850:      9.4952:      0.9898:      0.0000:    YES   
*:           8341:N=C1NC(=O)[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                        :      5.9131:     11.7850:     10.3836:      1.4014:      0.0001:    YES   
*:           8344:OC(=O)C1=CC=C(NCC#N)C=C1                                                                                                                                                                                                             :      6.9302:     13.4570:     11.5080:      1.9490:      0.0001:    YES   
*:           8355:O=S(=O)(NC1=NC=CS1)C2=CC=CC=C2                                                                                                                                                                                                       :      6.3699:      9.7800:     10.8886:     -1.1086:      0.0001:    YES   
*:           8359:CC(=CC1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                          :      3.4276:      7.6680:      7.6358:      0.0322:      0.0001:    YES   
*:           8367:CC(=O)NC1=C(C=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                             :      8.9724:     15.3100:     13.7658:      1.5442:      0.0001:    YES   
*:           8369:COC1=C(O)C=CC(=C1[N+]([O-])=O)C=C[N+]([O-])=O                                                                                                                                                                                        :      6.2128:     13.0740:     10.7149:      2.3591:      0.0001:    YES   
*:           8380:CC(=O)C1=NN(N=N1)C2=CC=CC=C2                                                                                                                                                                                                         :      6.1907:     11.3930:     10.6905:      0.7025:      0.0001:    YES   
*:           8384:OC(=O)C[CH](SC1=NC=NC2=C1N=CN2)C(O)=O                                                                                                                                                                                                :     11.3376:     19.7830:     16.3806:      3.4024:      0.0001:    YES   
*:           8391:NC1=NC2=C(N=NN2CC3=CC=CO3)C(=N1)O                                                                                                                                                                                                    :     11.6092:     13.7500:     16.6809:     -2.9309:      0.0001:    YES   
*:           8393:O=C1CCC2=C1C=CC=C2                                                                                                                                                                                                                   :      0.8692:      5.3210:      4.8074:      0.5136:      0.0000:    YES   
*:           8408:O=S(=O)(CC#C)C1=CC=CC=C1                                                                                                                                                                                                             :      0.7095:      6.5650:      4.6309:      1.9341:      0.0001:    YES   
*:           8409:OC(=O)CSC(=S)C1=CC=CC=C1                                                                                                                                                                                                             :      1.8656:      9.5200:      5.9090:      3.6110:      0.0000:    YES   
*:           8411:CC(=O)C1=CC(=CC=C1)C(O)=O                                                                                                                                                                                                            :      4.6924:      9.7060:      9.0340:      0.6720:      0.0000:    YES   
*:           8412:O=C1OC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                                                :      2.6381:      4.9550:      6.7630:     -1.8080:      0.0001:    YES   
*:           8413:O=C1OCCC1=CC2=CC=CO2                                                                                                                                                                                                                 :      2.7082:      5.5450:      6.8405:     -1.2955:      0.0000:    YES   
*:           8414:CC(=O)C1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                            :      4.6052:      9.7060:      8.9377:      0.7683:      0.0000:    YES   
*:           8415:CC(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                             :      4.2968:      7.9430:      8.5968:     -0.6538:      0.0000:    YES   
*:           8418:OC(=O)C=CC1=C(O)C=CC=C1                                                                                                                                                                                                              :      4.6758:     11.8700:      9.0157:      2.8543:      0.0000:    YES   
*:           8421:CC(=O)OC1=C(C=O)C=CC=C1                                                                                                                                                                                                              :      3.8935:      6.7900:      8.1509:     -1.3609:      0.0000:    YES   
*:           8423:CC(=O)SC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                           :      5.1297:      9.6000:      9.5176:      0.0824:      0.0000:    YES   
*:           8429:OC(=O)CC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                           :      5.3683:     12.0510:      9.7813:      2.2697:      0.0000:    YES   
*:           8436:OC(=O)C(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      5.6602:     12.4830:     10.1041:      2.3789:      0.0000:    YES   
*:           8447:CC(=O)[CH]1C(=O)OC(=C(C(O)=O)C1=O)C                                                                                                                                                                                                  :      8.8036:     15.0920:     13.5792:      1.5128:      0.0000:    YES   
*:           8450:CC1=C2NC=CC2=CC=C1                                                                                                                                                                                                                   :      3.1080:      6.0100:      7.2825:     -1.2725:      0.0000:    YES   
*:           8460:C=CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                                 :      3.9783:      8.4880:      8.2446:      0.2434:      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   
*:           8471:CC(=O)NC1=CC=C(C=O)C=C1                                                                                                                                                                                                              :      4.8756:     10.8120:      9.2367:      1.5753:      0.0000:    YES   
*:           8475:CC(=O)N=CC1=C(O)C=CC=C1                                                                                                                                                                                                              :      4.7281:     10.2200:      9.0736:      1.1464:      0.0000:    YES   
*:           8479:COC1=C(OC)C=C(C=C1)C#N                                                                                                                                                                                                               :      4.2967:      6.7400:      8.5967:     -1.8567:      0.0001:    YES   
*:           8484:NC1=C(C=CC=C1)C=CC(O)=O                                                                                                                                                                                                              :      5.5014:     11.3400:      9.9285:      1.4115:      0.0000:    YES   
*:           8485:NC1=CC=CC(=C1)C=CC(O)=O                                                                                                                                                                                                              :      5.5885:     11.3400:     10.0248:      1.3152:      0.0000:    YES   
*:           8495:SC(=O)CNC(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      5.9191:      9.5640:     10.3903:     -0.8263:      0.0000:    YES   
*:           8504:ON1C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                               :      5.0501:     10.4460:      9.4295:      1.0165:      0.0001:    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   
*:           8510:CNC(=O)OC1=CC(=CC=C1)C=O                                                                                                                                                                                                             :      6.6017:     10.0960:     11.1448:     -1.0488:      0.0000:    YES   
*:           8520:CC(=O)COC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                    :      3.1826:      8.2230:      7.3650:      0.8580:      0.0000:    YES   
*:           8530:COC(=O)C1=CC(=C(C)C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      3.2113:      6.8210:      7.3967:     -0.5757:      0.0000:    YES   
*:           8533:CC1(C)OC2=C(O1)C=C(C=C2)[N+]([O-])=O                                                                                                                                                                                                 :      5.1502:      7.3620:      9.5402:     -2.1782:      0.0001:    YES   
*:           8542:CNC(=O)OC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                           :      8.7751:     10.4280:     13.5477:     -3.1197:      0.0000:    YES   
*:           8544:CCSC1=CC(=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                                 :      6.2925:     10.7800:     10.8031:     -0.0231:      0.0001:    YES   
*:           8550:CCN1C(=CC(=O)C=C1C(O)=O)C(O)=O                                                                                                                                                                                                       :      9.8284:     15.9390:     14.7121:      1.2269:      0.0000:    YES   
*:           8555:S=C1NC[CH](S1)C2=CC=CC=C2                                                                                                                                                                                                            :      1.6180:      5.7240:      5.6352:      0.0888:      0.0001:    YES   
*:           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   
*:           8563:CC(=O)NC1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                                                                        :      7.8960:     14.8570:     12.5758:      2.2812:      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   
*:           8577:NC(=O)SCC(=O)NC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                              :      8.8957:     12.3910:     13.6810:     -1.2900:      0.0001:    YES   
*:           8579:C[CH]1CN(N=CC2=CC=C(O2)[N+]([O-])=O)C(=O)O1                                                                                                                                                                                          :     10.1202:     10.3650:     15.0347:     -4.6697:      0.0001:    YES   
*:           8581:CC(CC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)=NO                                                                                                                                                                                      :      5.9347:     11.0090:     10.4075:      0.6015:      0.0001:    YES   
*:           8583:CC1=C(C(=C(C(=C1[N+]([O-])=O)C)[N+]([O-])=O)C)[N+]([O-])=O                                                                                                                                                                           :      4.7369:      9.3520:      9.0833:      0.2687:      0.0001:    YES   
*:           8586:CCCC1=C(C(=C(C=C1[N+]([O-])=O)[N+]([O-])=O)O)[N+]([O-])=O                                                                                                                                                                            :      7.2486:      9.6740:     11.8600:     -2.1860:      0.0001:    YES   
*:           8594:CC1=NC2=C(C=CC=C2)N=C1C                                                                                                                                                                                                              :      3.4548:      6.4600:      7.6659:     -1.2059:      0.0000:    YES   
*:           8600:NC1=C2C(=CC=CC2=CC=C1)N                                                                                                                                                                                                              :      5.1904:     10.1820:      9.5846:      0.5974:      0.0000:    YES   
*:           8601:CC1=NC2=C(N)C=CC=C2C=C1                                                                                                                                                                                                              :      4.5600:      9.5720:      8.8877:      0.6843:      0.0000:    YES   
*:           8609:NC(=O)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                             :      6.8924:     12.8300:     11.4663:      1.3637:      0.0000:    YES   
*:           8612:COC1=CC(=C2N=CC=CC2=C1)N                                                                                                                                                                                                             :      4.1537:     10.8420:      8.4385:      2.4035:      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   
*:           8628:C[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                                                        :      7.9375:      9.7750:     12.6217:     -2.8467:      0.0001:    YES   
*:           8631:OC1=C2CC3=CC=CC=C3C[N+]2=NO1                                                                                                                                                                                                         :     11.3338:     14.7770:     16.3764:     -1.5994:      0.0001:    YES   
*:           8637:OC(=O)CCC1=NC2=CC=CC=C2N1                                                                                                                                                                                                            :      5.2387:     11.3990:      9.6380:      1.7610:      0.0000:    YES   
*:           8641:CC1=C(C)[N+](=C2C=CC=CC2=[N+]1[O-])[O-]                                                                                                                                                                                              :      2.9135:     16.4600:      7.0674:      9.3926:      0.0001:    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   
*:           8654:OC(=O)C=CC(=O)NCC1=CC=NC=C1                                                                                                                                                                                                          :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8655:OC(=O)C=CC(=O)NCC1=CC=CN=C1                                                                                                                                                                                                          :      7.0399:     17.1940:     11.6294:      5.5646:      0.0000:    YES   
*:           8657:COC(=O)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                        :      7.5749:     11.0030:     12.2208:     -1.2178:      0.0001:    YES   
*:           8667:CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                               :      9.4875:     13.3760:     14.3352:     -0.9592:      0.0001:    YES   
*:           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   
*:           8673:CCOC(=O)C(=NO)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                              :      5.9972:     10.0510:     10.4766:     -0.4256:      0.0001:    YES   
*:           8692:COC1=CC=C(C=C1)N=N[CH](C#N)C(N)=O                                                                                                                                                                                                    :      7.6673:     14.3620:     12.3230:      2.0390:      0.0001:    YES   
*:           8698:OC(=O)CCC(=NNC1=CC=C(C=N1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                        :     10.4913:     19.2920:     15.4449:      3.8471:      0.0001:    YES   
*:           8699:CC1=CSC(=N)N1N=CC2=CC=CN=C2                                                                                                                                                                                                          :      6.3289:     11.3380:     10.8433:      0.4947:      0.0001:    YES   
*:           8708:CC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                                 :      1.2848:      5.9320:      5.2669:      0.6651:      0.0000:    YES   
*:           8712:CC(C=O)=CC1=CC=CC=C1                                                                                                                                                                                                                 :      1.2848:      5.6000:      5.2669:      0.3331:      0.0000:    YES   
*:           8740:OC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      3.0323:     10.0140:      7.1988:      2.8152:      0.0000:    YES   
*:           8745:CCOC(=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      2.8596:      6.7380:      7.0079:     -0.2699:      0.0000:    YES   
*:           8747:CC(=O)OCC(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      3.8346:      6.7830:      8.0858:     -1.3028:      0.0000:    YES   
*:           8751:CC(=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                            :      4.1508:      8.3330:      8.4353:     -0.1023:      0.0000:    YES   
*:           8753:C[C]1(O[CH]1C(O)=O)C2=CC=CC=C2                                                                                                                                                                                                       :      5.4661:      9.1690:      9.8895:     -0.7205:      0.0001:    YES   
*:           8768:CC(=O)OC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                          :      5.3415:      6.1080:      9.7517:     -3.6437:      0.0000:    YES   
*:           8771:CC(=O)O[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      7.1533:      9.1280:     11.7547:     -2.6267:      0.0000:    YES   
*:           8774:OC(=O)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      5.3760:     12.3600:      9.7899:      2.5701:      0.0000:    YES   
*:           8780:OC(=O)CCC1=C2OCOC2=CC=C1                                                                                                                                                                                                             :      4.1410:     10.1660:      8.4245:      1.7415:      0.0000:    YES   
*:           8792:COC1=CC(=CC=C1O)CC(=S)C(O)=O                                                                                                                                                                                                         :      4.3963:     12.6360:      8.7068:      3.9292:      0.0000:    YES   
*:           8794:COC1=CC=C(C=O)C(=C1OC)C(O)=O                                                                                                                                                                                                         :      5.6911:     12.0240:     10.1382:      1.8858:      0.0000:    YES   
*:           8799:OC(=O)COC1=C(OCC(O)=O)C=CC=C1                                                                                                                                                                                                        :      7.6699:     13.2810:     12.3258:      0.9552:      0.0000:    YES   
*:           8800:COC(=O)C1=C(O)C(=C(C=C1)C(=O)OC)O                                                                                                                                                                                                    :      9.1254:      8.4160:     13.9349:     -5.5189:      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   
*:           8807:N#CCCCC1=CC=CC=C1                                                                                                                                                                                                                    :      1.6016:      5.3620:      5.6171:     -0.2551:      0.0001:    YES   
*:           8811:CC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                               :      2.0717:      5.3620:      6.1368:     -0.7748:      0.0001:    YES   
*:           8815:CC1=C(C)C=C(CC#N)C=C1                                                                                                                                                                                                                :      2.1514:      5.5230:      6.2250:     -0.7020:      0.0001:    YES   
*:           8816:CC1=NCCC2=C1C=CC=C2                                                                                                                                                                                                                  :      2.0160:      3.5970:      6.0752:     -2.4782:      0.0000:    YES   
*:           8817:C[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                                              :      7.7750:     10.8330:     12.4420:     -1.6090:      0.0000:    YES   
*:           8832:CC(=O)CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                             :      4.8167:     11.3820:      9.1715:      2.2105:      0.0000:    YES   
*:           8833:COC1=C(OC)C=C(CC#N)C=C1                                                                                                                                                                                                              :      4.3071:      8.0640:      8.6082:     -0.5442:      0.0001:    YES   
*:           8834:CON=C(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      2.8169:      5.3010:      6.9607:     -1.6597:      0.0001:    YES   
*:           8836:COC1=CC2=C(C=C1)C(=O)[CH](N)C2                                                                                                                                                                                                       :      4.6146:      9.2370:      8.9481:      0.2889:      0.0000:    YES   
*:           8843:CC(=O)NCC(=O)C1=CC=CC=C1                                                                                                                                                                                                             :      4.8167:     10.1850:      9.1715:      1.0135:      0.0000:    YES   
*:           8845:CC(=O)C(CC1=CC=CC=C1)=NO                                                                                                                                                                                                             :      3.5871:      8.1960:      7.8121:      0.3839:      0.0001:    YES   
*:           8847:COC1=CC=C(C=CC(N)=O)C=C1                                                                                                                                                                                                             :      3.9985:     10.8070:      8.2670:      2.5400:      0.0000:    YES   
*:           8852:C1CC1C2=NO[CH](C2)C3=CC=CO3                                                                                                                                                                                                          :      4.3814:      4.1620:      8.6903:     -4.5283:      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   
*:           8877:CNC(=O)[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                                                        :      6.7931:     10.7080:     11.3565:     -0.6485:      0.0000:    YES   
*:           8893:C[CH](COC(=O)C1=CC=CC=C1)[N+]([O-])=O                                                                                                                                                                                                :      2.8984:      7.4560:      7.0508:      0.4052:      0.0001:    YES   
*:           8902:CC(C)OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                 :      4.0402:      6.6180:      8.3131:     -1.6951:      0.0000:    YES   
*:           8903:CCCC1=CC2=C(OCO2)C=C1[N+]([O-])=O                                                                                                                                                                                                    :      4.2135:      7.3180:      8.5046:     -1.1866:      0.0001:    YES   
*:           8908:CC(C)OC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      3.9531:      6.6180:      8.2168:     -1.5988:      0.0000:    YES   
*:           8912:CCOC(=O)C1=C(NC(=C1C)C(O)=O)C=O                                                                                                                                                                                                      :      8.4762:     14.3670:     13.2172:      1.1498:      0.0000:    YES   
*:           8917:COC1=C(CCC(O)=O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                :      5.5184:     10.8630:      9.9473:      0.9157:      0.0001:    YES   
*:           8920:OC[CH](O)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                            :      6.1433:     12.4910:     10.6381:      1.8529:      0.0001:    YES   
*:           8925:C1CN=C(S1)SCC2=CC=CC=C2                                                                                                                                                                                                              :      2.6684:      7.7060:      6.7965:      0.9095:      0.0001:    YES   
*:           8929:CC1=NC2=CC=CC3=C2N1CCN3                                                                                                                                                                                                              :      6.5011:      8.5300:     11.0337:     -2.5037:      0.0001:    YES   
*:           8932:NNC(=O)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                            :      8.6316:     15.2080:     13.3890:      1.8190:      0.0000:    YES   
*:           8940:CC(=O)C(=NNC1=CC=CC=C1)C(N)=O                                                                                                                                                                                                        :      7.3872:     13.9830:     12.0133:      1.9697:      0.0000:    YES   
*:           8941:CC[C]1(NC(=O)NC1=O)C2=CC=NC=C2                                                                                                                                                                                                       :      9.1184:     12.5350:     13.9272:     -1.3922:      0.0001:    YES   
*:           8944:N[CH](CC1=CNC2=C1C=CC=N2)C(O)=O                                                                                                                                                                                                      :      8.7246:     16.5870:     13.4918:      3.0952:      0.0001:    YES   
*:           8945:CCOC(=O)NC1=NC2=CC=CC=C2N1                                                                                                                                                                                                           :      7.6134:     11.7060:     12.2633:     -0.5573:      0.0001:    YES   
*:           8947:COC1=CC=C(C=C1OC)C2=NNC(=N)S2                                                                                                                                                                                                        :      5.9303:     12.2150:     10.4026:      1.8124:      0.0001:    YES   
*:           8950:CC(=O)NC1=CC(=C(NC(C)=O)C=C1)[N+]([O-])=O                                                                                                                                                                                            :      8.8335:     12.0150:     13.6122:     -1.5972:      0.0001:    YES   
*:           8955:CN(C)C(=O)OC1=C(C=C(C=C1C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                  :      8.1279:     11.9170:     12.8322:     -0.9152:      0.0001:    YES   
*:           8957:CC(C)=NNC1=NC2=CC=CC=C2S1                                                                                                                                                                                                            :      5.5001:      9.2060:      9.9271:     -0.7211:      0.0001:    YES   
*:           8958:S=C(NCCC#N)NC1=CC=CC=C1                                                                                                                                                                                                              :      6.2493:      9.9790:     10.7553:     -0.7763:      0.0001:    YES   
*:           8961:NC(=O)C1=C(N)N(CC2=CC=CC=C2)N=N1                                                                                                                                                                                                     :      9.5684:     15.4250:     14.4247:      1.0003:      0.0001:    YES   
*:           8963:OC(=O)CC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                                                                                                               :     13.4634:     21.5230:     18.7308:      2.7922:      0.0001:    YES   
*:           8966:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C2N=CN4N=NN=C34                                                                                                                                                                                   :     18.3665:     21.7850:     24.1512:     -2.3662:      0.0002:    YES   
*:           8968:C1C=C[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                                                     :      0.4716:      1.2040:      4.3679:     -3.1639:      0.0001:    YES   
*:           8969:C[CH]1CCC2=C1C=CC=C2                                                                                                                                                                                                                 :      0.1521:      2.2920:      4.0147:     -1.7227:      0.0000:    YES   
*:           8972:CC1=CC=C(C=C1)C2=NCCN2                                                                                                                                                                                                               :      4.0484:      7.3670:      8.3222:     -0.9552:      0.0000:    YES   
*:           8975:C1CN=C(CC2=CC=CC=C2)N1                                                                                                                                                                                                               :      3.3060:      7.2860:      7.5014:     -0.2154:      0.0000:    YES   
*:           8982:CN1C=[N+](C)C(=O)C2=C1C=CC=C2                                                                                                                                                                                                        :     10.3633:     16.2680:     15.3034:      0.9646:      0.0000:    YES   
*:           8983:CN1NC(=O)C[CH]1C2=CC=CC=C2                                                                                                                                                                                                           :      5.3797:     11.0960:      9.7939:      1.3021:      0.0001:    YES   
*:           8998:OC(=O)CNC(=N)CC1=CC=CC=C1                                                                                                                                                                                                            :      5.8049:     11.1000:     10.2640:      0.8360:      0.0000:    YES   
*:           9000:OC1=C[N+](=NO1)CCC2=CC=CC=C2                                                                                                                                                                                                         :     10.2777:     14.2600:     15.2088:     -0.9488:      0.0001:    YES   
*:           9003:CN(C(=O)CSC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                         :      7.9843:      8.6760:     12.6734:     -3.9974:      0.0000:    YES   
*:           9005:C[CH]1CN(CC2=CC=CO2)C(=S)NC1=O                                                                                                                                                                                                       :      5.7438:      9.9360:     10.1964:     -0.2604:      0.0001:    YES   
*:           9007:CCN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      4.9352:      9.1790:      9.3025:     -0.1235:      0.0001:    YES   
*:           9008:CC(=O)NC1=CC=C(NCC(O)=O)C=C1                                                                                                                                                                                                         :      9.8460:     15.1480:     14.7316:      0.4164:      0.0000:    YES   
*:           9011:CCOC(=O)C(=O)NNC1=CC=CC=C1                                                                                                                                                                                                           :      7.1462:     12.3170:     11.7468:      0.5702:      0.0000:    YES   
*:           9016:CC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                 :      4.9352:     10.3680:      9.3025:      1.0655:      0.0001:    YES   
*:           9018:NC1=CC=C(C[CH](NC=O)C(O)=O)C=C1                                                                                                                                                                                                      :      8.9539:     15.7240:     13.7454:      1.9786:      0.0000:    YES   
*:           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   
*:           9036:CC1=C(C)C(=C(C)C(=C1C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                      :      2.8672:      6.9070:      7.0163:     -0.1093:      0.0001:    YES   
*:           9047:OC(=O)C=CC(=O)NCCNC(=O)C=CC(O)=O                                                                                                                                                                                                     :     12.2195:     21.9790:     17.3555:      4.6235:      0.0000:    YES   
*:           9064:CCSC1=NC2=NC(=NC(=C2C=N1)O)SCC                                                                                                                                                                                                       :      9.7249:     13.4390:     14.5977:     -1.1587:      0.0001:    YES   
*:           9069:CC(=NO)C(C)=NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                       :      8.2880:     14.9630:     13.0091:      1.9539:      0.0001:    YES   
*:           9077:CCOC(=O)C1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                :     11.3812:     13.8450:     16.4288:     -2.5838:      0.0001:    YES   
*:           9078:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC(O)=O)C1=O                                                                                                                                                                                              :     12.6324:     15.5320:     17.8120:     -2.2800:      0.0001:    YES   
*:           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   
*:           9090:CSC1=C2C(=CC(=NC2=NC(=N1)N)C)C                                                                                                                                                                                                       :      7.6897:      9.1900:     12.3477:     -3.1577:      0.0001:    YES   
*:           9094:N#CCN(CCN(CC#N)CC#N)CC#N                                                                                                                                                                                                             :     12.3952:     21.1480:     17.5498:      3.5982:      0.0002:    YES   
*:           9111:CC(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                              :      1.4861:      4.9240:      5.4894:     -0.5654:      0.0000:    YES   
*:           9118:COC1=CC2=C(CCC2)C=C1                                                                                                                                                                                                                 :      1.0852:      3.6440:      5.0463:     -1.4023:      0.0000:    YES   
*:           9127:C[CH](C(C)=O)C1=CC=CC=C1                                                                                                                                                                                                             :      0.8089:      5.2750:      4.7407:      0.5343:      0.0000:    YES   
*:           9131:O[CH]1CCC2=C(C1)C=CC=C2                                                                                                                                                                                                              :      1.1185:      6.7300:      5.0830:      1.6470:      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   
*:           9143:CC1=C(C)C(=O)C(=C(C)C1=O)C                                                                                                                                                                                                           :      2.5436:      8.1330:      6.6585:      1.4745:      0.0000:    YES   
*:           9145:C[CH](OC(C)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      2.3742:      4.7260:      6.4713:     -1.7453:      0.0000:    YES   
*:           9163:CCCC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                               :      3.4874:      8.7450:      7.7019:      1.0431:      0.0000:    YES   
*:           9165:CC(C)C1=CC=CC(=O)C(=C1)O                                                                                                                                                                                                             :      3.2241:      4.5260:      7.4109:     -2.8849:      0.0000:    YES   
*:           9173:C1COC(CC2=CC=CC=C2)O1                                                                                                                                                                                                                :      2.5416:      5.6220:      6.6564:     -1.0344:      0.0000:    YES   
*:           9182:CCCOC1=CC=C(C=O)C=C1                                                                                                                                                                                                                 :      1.5087:      5.8540:      5.5145:      0.3395:      0.0000:    YES   
*:           9191:CC1=CC(=C(CC(O)=O)C=C1)C                                                                                                                                                                                                             :      4.0264:      7.2680:      8.2978:     -1.0298:      0.0000:    YES   
*:           9208:CC(=O)OCCOC1=CC=CC=C1                                                                                                                                                                                                                :      3.1612:      5.9960:      7.3413:     -1.3453:      0.0000:    YES   
*:           9214:CCOC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                                              :      3.1027:      3.4740:      7.2767:     -3.8027:      0.0000:    YES   
*:           9216:CC(C)OC(=O)C1=CC=C(O)C=C1                                                                                                                                                                                                            :      4.9943:      8.1960:      9.3678:     -1.1718:      0.0000:    YES   
*:           9217:C[CH](O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                          :      5.2307:      9.3520:      9.6292:     -0.2772:      0.0000:    YES   
*:           9223:CCC(=O)C1=CC=C(O)C(=C1)OC                                                                                                                                                                                                            :      5.5917:     10.0960:     10.0283:      0.0677:      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   
*:           9232:O=C1C[CH](C(=O)O1)C2=CCCCC2                                                                                                                                                                                                          :      3.0588:      4.4050:      7.2281:     -2.8231:      0.0000:    YES   
*:           9236:COC1=CC(=CC(=C1C=O)OC)C                                                                                                                                                                                                              :      3.5949:      7.2850:      7.8208:     -0.5358:      0.0000:    YES   
*:           9237:CCOC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                                :      3.1612:      4.1770:      7.3413:     -3.1643:      0.0000:    YES   
*:           9240:COC1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                                              :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9242:CCC(=O)C1=C(O)C=C(OC)C=C1                                                                                                                                                                                                            :      4.9943:      6.9960:      9.3678:     -2.3718:      0.0000:    YES   
*:           9246:COC(=O)[CH](CO)C1=CC=CC=C1                                                                                                                                                                                                           :      3.1373:      9.1630:      7.3149:      1.8481:      0.0000:    YES   
*:           9249:COC1=C(CCC(O)=O)C=CC=C1                                                                                                                                                                                                              :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9251:CC1=CC(=C(C)C=C1)OCC(O)=O                                                                                                                                                                                                            :      4.7894:      7.6900:      9.1414:     -1.4514:      0.0000:    YES   
*:           9255:CCOC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                                             :      5.6431:      8.8790:     10.0851:     -1.2061:      0.0000:    YES   
*:           9261:COC(=O)C1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                           :      5.2071:      6.9170:      9.6031:     -2.6861:      0.0000:    YES   
*:           9264:CCOC(=O)C1=C(C)OC(=O)C=C1C                                                                                                                                                                                                           :      4.4923:      5.8240:      8.8129:     -2.9889:      0.0000:    YES   
*:           9268:CCOC1=CC=CC(=C1)OCC(O)=O                                                                                                                                                                                                             :      5.4382:      8.8790:      9.8586:     -0.9796:      0.0000:    YES   
*:           9270:CCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                         :      8.3334:     16.7100:     13.0594:      3.6506:      0.0000:    YES   
*:           9276:C[CH](CS(O)(=O)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                                   :      6.5739:     11.5290:     11.1142:      0.4148:      0.0000:    YES   
*:           9277:CCOC(=O)C1=CC=C(C=C1)S(C)(=O)=O                                                                                                                                                                                                      :      3.9505:      7.9710:      8.2139:     -0.2429:      0.0000:    YES   
*:           9278:CCCOC(=O)[CH](C(O)=O)C1=CC=CS1                                                                                                                                                                                                       :      5.9629:      9.9960:     10.4387:     -0.4427:      0.0001:    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   
*:           9300:C[CH]1[CH](N1C)C2=CC=CC=C2                                                                                                                                                                                                           :      1.6771:      5.7620:      5.7006:      0.0614:      0.0000:    YES   
*:           9301:CC(C)N=CC1=CC=CC=C1                                                                                                                                                                                                                  :      0.7780:      3.1610:      4.7066:     -1.5456:      0.0000:    YES   
*:           9304:CC[CH](C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                            :      2.9908:      8.7990:      7.1529:      1.6461:      0.0000:    YES   
*:           9312:C[CH](O)CN=CC1=CC=CC=C1                                                                                                                                                                                                              :      3.5457:      7.5990:      7.7664:     -0.1674:      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   
*:           9324:CC(C)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                               :      3.4945:      8.0670:      7.7098:      0.3572:      0.0000:    YES   
*:           9326:CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                                                                                                                             :      4.0335:      8.1240:      8.3056:     -0.1816:      0.0000:    YES   
*:           9329:OCCCN=CC1=CC=CC=C1                                                                                                                                                                                                                   :      1.9650:      7.5990:      6.0189:      1.5801:      0.0000:    YES   
*:           9338:COC1=CC2=C(NCCC2)C=C1                                                                                                                                                                                                                :      3.6327:      6.7960:      7.8625:     -1.0665:      0.0000:    YES   
*:           9344:OCCNC(=S)SCC1=CC=CC=C1                                                                                                                                                                                                               :      2.8491:      9.6820:      6.9963:      2.6857:      0.0001:    YES   
*:           9351:COC1=CC2=C(C=C1)[CH](O)[CH](N)C2                                                                                                                                                                                                     :      5.8673:     12.0680:     10.3330:      1.7350:      0.0001:    YES   
*:           9352:CCOC1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                                              :      4.0848:      9.3140:      8.3624:      0.9516:      0.0000:    YES   
*:           9354:CCOC1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                              :      4.0848:      9.3140:      8.3624:      0.9516:      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   
*:           9398:CNC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      6.2622:     10.8760:     10.7695:      0.1065:      0.0000:    YES   
*:           9400:NC(=O)OCCCC1=CC=CC=C1                                                                                                                                                                                                                :      4.4515:      8.2490:      8.7678:     -0.5188:      0.0000:    YES   
*:           9401:OC(=O)CNCCC1=CC=CC=C1                                                                                                                                                                                                                :      4.6815:      9.5770:      9.0221:      0.5549:      0.0000:    YES   
*:           9403:CC1=CC=C(SC[CH](N)C(O)=O)C=C1                                                                                                                                                                                                        :      5.9971:     11.4550:     10.4765:      0.9785:      0.0000:    YES   
*:           9405:CC1=CC=CC(=C1)SC[CH](N)C(O)=O                                                                                                                                                                                                        :      5.7923:     11.4550:     10.2501:      1.2049:      0.0000:    YES   
*:           9407:N[CH](CSCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                          :      5.6165:     11.8890:     10.0558:      1.8332:      0.0000:    YES   
*:           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   
*:           9427:CCOC(=O)COC1=CC(=CC=C1)N                                                                                                                                                                                                             :      4.2403:      8.5990:      8.5343:      0.0647:      0.0000:    YES   
*:           9428:CN(C)CC1=CC(=CC=C1O)C(O)=O                                                                                                                                                                                                           :      7.3881:     14.2100:     12.0143:      2.1957:      0.0000:    YES   
*:           9436:CCOC(=O)C1=C(NC(=C1C)C)C(O)=O                                                                                                                                                                                                        :      7.2411:     11.7210:     11.8517:     -0.1307:      0.0000:    YES   
*:           9442:CC1=C(C=CC=C1)S(=O)(=O)C[CH](N)C(O)=O                                                                                                                                                                                                :      7.8857:     13.5540:     12.5645:      0.9895:      0.0001:    YES   
*:           9447:COC(=O)C=C(CN1C(=O)CCC1=O)OC                                                                                                                                                                                                         :      7.4300:     10.9910:     12.0606:     -1.0696:      0.0000:    YES   
*:           9458:CC(C)(NNC1=CC=CC=C1)C#N                                                                                                                                                                                                              :      6.4543:     10.8930:     10.9820:     -0.0890:      0.0001:    YES   
*:           9459:C1CCN(C1)N=NC2=CC=CC=C2                                                                                                                                                                                                              :      5.1602:      6.3800:      9.5512:     -3.1712:      0.0000:    YES   
*:           9467:NC(=N)N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      8.2431:     15.0880:     12.9595:      2.1285:      0.0000:    YES   
*:           9468:CCOC(=O)C1=CC=C(NC(N)=N)C=C1                                                                                                                                                                                                         :      7.3900:     12.9590:     12.0164:      0.9426:      0.0000:    YES   
*:           9474:COC1=CC=CC(=C1OC)C=NNC(N)=S                                                                                                                                                                                                          :      5.8671:      9.9240:     10.3328:     -0.4088:      0.0001:    YES   
*:           9479:CCOC(=O)C1=C(N=C(SC)N=C1)N2CC2                                                                                                                                                                                                       :      6.2569:      9.7030:     10.7637:     -1.0607:      0.0001:    YES   
*:           9480:CCS(=O)(=O)C1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                   :      7.7728:     10.9790:     12.4396:     -1.4606:      0.0001:    YES   
*:           9483:COC1=CC=CC(=C1OC)C=NNC(N)=O                                                                                                                                                                                                          :      7.3554:     12.5590:     11.9781:      0.5809:      0.0000:    YES   
*:           9484:CC(C)OC(=O)NNC(=O)C1=CC=NC=C1                                                                                                                                                                                                        :      9.2437:     12.4110:     14.0657:     -1.6547:      0.0000:    YES   
*:           9497:NC1=C2N=CN(C3CCCC3)C2=NC=N1                                                                                                                                                                                                          :      8.3567:     11.6880:     13.0851:     -1.3971:      0.0001:    YES   
*:           9499:CC(=O)NC1=CC=C(C=C1)C=NNC(N)=N                                                                                                                                                                                                       :      9.8426:     17.2380:     14.7278:      2.5102:      0.0001:    YES   
*:           9506:ON(O)NC(=N)NN=CC=CC1=CC=CC=C1                                                                                                                                                                                                        :     12.1373:     19.2100:     17.2646:      1.9454:      0.0001:    YES   
*:           9524:C1C[CH]2C[CH]1[CH]3CC=C[CH]23                                                                                                                                                                                                        :     -0.3882:      1.3980:      3.4173:     -2.0193:      0.0001:    YES   
*:           9529:C1CN(CCN1)C2=CC=CC=C2                                                                                                                                                                                                                :      4.8665:      7.9470:      9.2265:     -1.2795:      0.0000:    YES   
*:           9532:CCN(CC)C1=CC=C(C=C1)N=O                                                                                                                                                                                                              :      3.9308:      5.8010:      8.1921:     -2.3911:      0.0000:    YES   
*:           9536:NN1CCO[CH](C1)C2=CC=CC=C2                                                                                                                                                                                                            :      4.4530:     10.4160:      8.7695:      1.6465:      0.0000:    YES   
*:           9546:CC(=O)C1=C(C)N2CNCC2=C1C                                                                                                                                                                                                             :      6.5612:     10.4500:     11.1002:     -0.6502:      0.0000:    YES   
*:           9547:CN(C)[CH](C(N)=O)C1=CC=CC=C1                                                                                                                                                                                                         :      5.6524:     11.0490:     10.0955:      0.9535:      0.0000:    YES   
*:           9548:C[CH]1CCC(CC1)=C2NC(=S)NC2=O                                                                                                                                                                                                         :      4.1466:      7.5590:      8.4308:     -0.8718:      0.0001:    YES   
*:           9551:CN(C)CCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                     :      3.6715:      7.8120:      7.9054:     -0.0934:      0.0000:    YES   
*:           9559:CC[CH](CO)NC(=O)C1=CC=CN=C1                                                                                                                                                                                                          :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9561:CC[CH](CO)NC(=O)C1=CC=NC=C1                                                                                                                                                                                                          :      6.1026:     15.2640:     10.5931:      4.6709:      0.0000:    YES   
*:           9565:CC(C)OC(=O)NC1=CC(=CC=N1)C                                                                                                                                                                                                           :      5.8487:     10.2550:     10.3124:     -0.0574:      0.0000:    YES   
*:           9566:CC(C)OC(=O)NC1=C(C)C=CC=N1                                                                                                                                                                                                           :      5.2512:     10.2550:      9.6519:      0.6031:      0.0000:    YES   
*:           9567:C[CH]([CH](O)C1=CC=CC=C1)N(C)N=O                                                                                                                                                                                                     :      5.9435:     10.9710:     10.4172:      0.5538:      0.0000:    YES   
*:           9568:CCOC1=C(NCC(N)=O)C=CC=C1                                                                                                                                                                                                             :      6.2667:     12.0020:     10.7745:      1.2275:      0.0000:    YES   
*:           9569:C=CC(=O)N1CCN(CC1)C(=O)C=C                                                                                                                                                                                                           :      6.3402:     10.9910:     10.8558:      0.1352:      0.0000:    YES   
*:           9570:CCC1(CC=CC)C(=O)NC(=S)NC1=O                                                                                                                                                                                                          :      5.3334:      8.3770:      9.7427:     -1.3657:      0.0001:    YES   
*:           9576:CCOC(=O)[C](CC=C)(NC(C)=O)C#N                                                                                                                                                                                                        :      6.4186:     11.9510:     10.9424:      1.0086:      0.0001:    YES   
*:           9578:COC(=O)C1=C(C)NC(=C1C)C(C)=NO                                                                                                                                                                                                        :      6.3105:     11.2030:     10.8230:      0.3800:      0.0001:    YES   
*:           9580:CCOC(=O)[CH](N)[CH](O)C1=CC=NC=C1                                                                                                                                                                                                    :      7.4512:     14.6110:     12.0840:      2.5270:      0.0000:    YES   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                       :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9586:OCCNC1=CC(=O)C(=CC1=O)NCCO                                                                                                                                                                                                           :      9.6470:     18.5930:     14.5116:      4.0814:      0.0000:    YES   
*:           9587:OCC(CO)(CO)NC(=O)C1=CC=CN=C1                                                                                                                                                                                                         :      8.6834:     18.1380:     13.4463:      4.6917:      0.0000:    YES   
*:           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   
*:           9594:NC(=O)[CH](COS(O)(=O)=O)NCC1=CC=CC=C1                                                                                                                                                                                                :     11.3306:     18.2240:     16.3729:      1.8511:      0.0001:    YES   
*:           9595:CC1=CC(=C(CSC(N)=N)C=C1)C                                                                                                                                                                                                            :      4.5717:      9.6230:      8.9006:      0.7224:      0.0000:    YES   
*:           9599:CCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                     :      9.8327:     10.2810:     14.7169:     -4.4359:      0.0001:    YES   
*:           9601:CCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                     :      9.5271:     11.4870:     14.3790:     -2.8920:      0.0001:    YES   
*:           9603:CCSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                    :     10.8769:     11.8600:     15.8713:     -4.0113:      0.0001:    YES   
*:           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   
*:           9621:NC1=NC(=C2N=NN(C3CCCCC3)C2=N1)O                                                                                                                                                                                                      :     10.6409:     12.3960:     15.6103:     -3.2143:      0.0001:    YES   
*:           9629:OC[CH](O)[CH](O)[CH](O)C=NNC1=C2N=CNC2=NC=N1                                                                                                                                                                                         :     16.9127:     20.9830:     22.5440:     -1.5610:      0.0001:    YES   
*:           9635:CC(C)(C)C1=CC=C(O)C=C1                                                                                                                                                                                                               :      2.2795:      5.8390:      6.3665:     -0.5275:      0.0000:    YES   
*:           9645:CCCCOC1=CC=CC=C1                                                                                                                                                                                                                     :      0.3321:      3.1270:      4.2137:     -1.0867:      0.0000:    YES   
*:           9656:C[CH](CO)CC1=CC=CC=C1                                                                                                                                                                                                                :      1.1105:      6.2930:      5.0742:      1.2188:      0.0000:    YES   
*:           9665:CC(C)C1=C(O)C=C(C)C=C1                                                                                                                                                                                                               :      2.1067:      5.9210:      6.1756:     -0.2546:      0.0000:    YES   
*:           9670:CCOC1=CC=C(OCC)C=C1                                                                                                                                                                                                                  :      1.8390:      4.4790:      5.8796:     -1.4006:      0.0000:    YES   
*:           9671:CCOC1=CC(=CC=C1)OCC                                                                                                                                                                                                                  :      2.4364:      4.4790:      6.5401:     -2.0611:      0.0000:    YES   
*:           9683:CCOC[CH](O)C1=CC=CC=C1                                                                                                                                                                                                               :      2.6758:      8.3480:      6.8047:      1.5433:      0.0000:    YES   
*:           9686:C[CH](O)[C](C)(O)C1=CC=CC=C1                                                                                                                                                                                                         :      4.5956:      7.7300:      8.9271:     -1.1971:      0.0000:    YES   
*:           9688:CCCCOC1=CC(=CC=C1)O                                                                                                                                                                                                                  :      2.6092:      7.1100:      6.7310:      0.3790:      0.0000:    YES   
*:           9692:C[CH]1CCO[C](C)(O1)C2=CC=CS2                                                                                                                                                                                                         :      3.3552:      5.6400:      7.5558:     -1.9158:      0.0001:    YES   
*:           9702:CC1=CC=CC(=C1)OC[CH](O)CO                                                                                                                                                                                                            :      4.9528:      9.0810:      9.3220:     -0.2410:      0.0000:    YES   
*:           9705:C=CCOC(=O)[CH]1CC[CH]2O[CH]2C1                                                                                                                                                                                                       :      2.5644:      6.2880:      6.6815:     -0.3935:      0.0000:    YES   
*:           9707:CCCCC1=C(O)C(=C(O)C=C1)O                                                                                                                                                                                                             :      6.9826:     13.8040:     11.5660:      2.2380:      0.0000:    YES   
*:           9710:CCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                          :      3.0639:      5.8040:      7.2338:     -1.4298:      0.0000:    YES   
*:           9714:COC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                            :      5.5373:      7.1800:      9.9682:     -2.7882:      0.0000:    YES   
*:           9717:C=CCOC(=O)CCC(=O)OCC=C                                                                                                                                                                                                               :      3.8862:      6.0200:      8.1428:     -2.1228:      0.0000:    YES   
*:           9724:CC(=O)C(C(C(C)=O)C(C)=O)C(C)=O                                                                                                                                                                                                       :      2.7803:     13.6990:      6.9202:      6.7788:      0.0000:    YES   
*:           9727:CC(C)C1=C(O)C=C(C)C(=C1)S(O)(=O)=O                                                                                                                                                                                                   :      7.0888:     12.2500:     11.6834:      0.5666:      0.0000:    YES   
*:           9728:C=CCOC(=O)CSCC(=O)OCC=C                                                                                                                                                                                                              :      4.9303:      8.1150:      9.2971:     -1.1821:      0.0000:    YES   
*:           9729:CC(C)(O)[CH](C1=CC=CC=C1)S(O)(=O)=O                                                                                                                                                                                                  :      7.2674:     13.0600:     11.8809:      1.1791:      0.0001:    YES   
*:           9732:COC(=O)[CH]1CCC(=O)[CH](C1)C(=O)OC                                                                                                                                                                                                   :      5.0389:      9.5380:      9.4172:      0.1208:      0.0000:    YES   
*:           9736:OS(=O)(=O)CCCCS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                   :      6.5198:     12.3020:     11.0544:      1.2476:      0.0001:    YES   
*:           9739:C=CCOC(=O)OCCOC(=O)OCC=C                                                                                                                                                                                                             :      6.0418:      4.9210:     10.5259:     -5.6049:      0.0000:    YES   
*:           9743:COC(=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)OC                                                                                                                                                                                             :      8.9379:      9.8040:     13.7277:     -3.9237:      0.0000:    YES   
*:           9746:CC[CH](C)C1=C(S)C=CC=C1                                                                                                                                                                                                              :     -0.5085:      2.8700:      3.2844:     -0.4144:      0.0000:    YES   
*:           9750:CCC1=C(C=CC=C1)N(C)C                                                                                                                                                                                                                 :      2.3171:      3.9030:      6.4081:     -2.5051:      0.0000:    YES   
*:           9752:CCCCCC1=CC=CC=N1                                                                                                                                                                                                                     :     -0.0083:      4.6160:      3.8373:      0.7787:      0.0000:    YES   
*:           9763:CN1C[CH]2[CH]3C[CH](C=C3)[CH]2C1                                                                                                                                                                                                     :      2.0983:      4.6990:      6.1663:     -1.4673:      0.0001:    YES   
*:           9770:CC(C)(C)C1=CC=C(N)C=C1                                                                                                                                                                                                               :      1.9210:      5.3080:      5.9702:     -0.6622:      0.0000:    YES   
*:           9772:C[N+](C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      7.5807:     16.1140:     12.2272:      3.8868:      0.0000:    YES   
*:           9778:CN(C)C1=C(CCO)C=CC=C1                                                                                                                                                                                                                :      3.7376:      8.3380:      7.9786:      0.3594:      0.0000:    YES   
*:           9785:CC(C)(N)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                           :      4.4959:     10.2810:      8.8168:      1.4642:      0.0000:    YES   
*:           9793:CC[C](O)(CN)C1=CC=CC=C1                                                                                                                                                                                                              :      4.6266:     10.2810:      8.9613:      1.3197:      0.0000:    YES   
*:           9798:CN[CH](C)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                          :      4.6090:     10.0630:      8.9419:      1.1211:      0.0000:    YES   
*:           9800:CC(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                            :      7.4664:     12.7500:     12.1009:      0.6491:      0.0000:    YES   
*:           9803:CC(=C)CN=C[CH]1CCC=CO1                                                                                                                                                                                                               :      1.2946:      3.0240:      5.2777:     -2.2537:      0.0000:    YES   
*:           9806:C[N+](C)(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                                          :      7.4936:     15.7830:     12.1309:      3.6521:      0.0000:    YES   
*:           9811:OCCN(CCO)C1=CC=CC=C1                                                                                                                                                                                                                 :      4.5591:      9.6950:      8.8868:      0.8082:      0.0000:    YES   
*:           9813:CCOC1=CC(=C(OCC)C=C1)N                                                                                                                                                                                                               :      3.8931:      7.9320:      8.1504:     -0.2184:      0.0000:    YES   
*:           9824:O=C1CCC(=O)N1C2CCCCC2                                                                                                                                                                                                                :      2.8487:      6.9960:      6.9959:      0.0001:      0.0000:    YES   
*:           9829:CCOC(=O)SC1=NC(=CC(C)(C)S1)C                                                                                                                                                                                                         :      3.9634:      6.2850:      8.2281:     -1.9431:      0.0001:    YES   
*:           9832:NC(=O)C(C(O)=O)=C1CCCCCC1                                                                                                                                                                                                            :      5.8950:     13.0320:     10.3636:      2.6684:      0.0000:    YES   
*:           9833:CCOC(=O)C(C#N)=C(CC)OCC                                                                                                                                                                                                              :      4.8399:      7.1540:      9.1972:     -2.0432:      0.0001:    YES   
*:           9842:COC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                                     :      8.9595:     13.1490:     13.7515:     -0.6025:      0.0000:    YES   
*:           9843:C[N+]1(C)CCSC2=C1C=CC=C2                                                                                                                                                                                                             :      7.9007:     15.0700:     12.5809:      2.4891:      0.0000:    YES   
*:           9845:N#CCN(CC#N)C1CCCCC1                                                                                                                                                                                                                  :      5.5139:     10.9430:      9.9423:      1.0007:      0.0001:    YES   
*:           9850:CCCCCOC(=O)NC1=NC=CC=N1                                                                                                                                                                                                              :      5.5741:      6.8860:     10.0088:     -3.1228:      0.0000:    YES   
*:           9853:CCCCCOC(=O)NC1=C(O)N=C(O)N=C1                                                                                                                                                                                                        :     10.7378:     18.4000:     15.7175:      2.6825:      0.0000:    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   
*:           9862:CC(C)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                          :      7.7577:     11.1210:     12.4229:     -1.3019:      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   
*:           9873:CN1N=CC2=C(N=CN=C12)N(CCO)CCO                                                                                                                                                                                                        :      9.5620:     15.8070:     14.4176:      1.3894:      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   
*:           9887:CC1(C)[CH]2CC[CH](C2)C1=C                                                                                                                                                                                                            :      0.0514:      0.7930:      3.9034:     -3.1104:      0.0000:    YES   
*:           9889:CC(=C)[CH]1CCC(=CC1)C                                                                                                                                                                                                                :     -0.2682:      0.4200:      3.5500:     -3.1300:      0.0000:    YES   
*:           9892:C1C[CH]2[CH]3CC[CH](C3)[CH]2C1                                                                                                                                                                                                       :     -0.1628:      0.8120:      3.6665:     -2.8545:      0.0001:    YES   
*:           9896:CC(C)(N)CNC1=CC=CC=C1                                                                                                                                                                                                                :      4.8924:      8.9960:      9.2552:     -0.2592:      0.0000:    YES   
*:           9899:NCCNCCC1=CC=CC=C1                                                                                                                                                                                                                    :      4.5354:      9.6140:      8.8605:      0.7535:      0.0000:    YES   
*:           9903:CNN(C)C1=C(C)C=CC=C1C                                                                                                                                                                                                                :      4.3165:      6.3610:      8.6185:     -2.2575:      0.0000:    YES   
*:           9906:COC1=CC=C(C[CH](C)NN)C=C1                                                                                                                                                                                                            :      3.9980:      9.5750:      8.2665:      1.3085:      0.0000:    YES   
*:           9910:CN(C)CCOCC1=CC=CC=N1                                                                                                                                                                                                                 :      3.0709:     10.2220:      7.2415:      2.9805:      0.0000:    YES   
*:           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   
*:           9928:CCC[CH](C)C1(C)C(=O)NC(=O)NC1=O                                                                                                                                                                                                      :      7.2144:     12.1970:     11.8222:      0.3748:      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   
*:           9936:CCCCCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                           :      7.2323:     12.5770:     11.8421:      0.7349:      0.0000:    YES   
*:           9944:CCCCSC1=NC(=CC(=N1)C)C                                                                                                                                                                                                               :      2.7844:      5.0250:      6.9247:     -1.8997:      0.0000:    YES   
*:           9951:S=C1SCN2CCN3CSC(=S)N(CCN1C2)C3                                                                                                                                                                                                       :      8.9210:      4.1920:     13.7090:     -9.5170:      0.0001:    YES   
*:           9954:CCCCNC1=C2N=CNC2=NC(=N1)NC                                                                                                                                                                                                           :     11.5731:     12.0030:     16.6410:     -4.6380:      0.0001:    YES   
*:           9955:CN(C)CCCNC1=C2N=CNC2=NC=N1                                                                                                                                                                                                           :     10.9757:     15.8700:     15.9805:     -0.1105:      0.0001:    YES   
*:           9957:CCCN(CCC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                                           :      8.0698:     11.4070:     12.7680:     -1.3610:      0.0001:    YES   
*:           9958:CC=CC=NNC(=N)C(=N)NN=CC=CC                                                                                                                                                                                                           :      7.4828:     10.5500:     12.1190:     -1.5690:      0.0001:    YES   
*:           9959:CN(C)CCCNC1=NC(=C2C=NNC2=N1)O                                                                                                                                                                                                        :     13.0062:     16.3110:     18.2253:     -1.9143:      0.0001:    YES   
*:           9966:CC(C)[CH]1CC(=CC(=O)C1)C                                                                                                                                                                                                             :      0.6292:      4.0560:      4.5421:     -0.4861:      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   
*:           9971:CC(C)[CH]1CC=C(C1)C(C)=O                                                                                                                                                                                                             :     -0.2602:      4.0560:      3.5588:      0.4972:      0.0000:    YES   
*:           9974:OC1CC2CC1C3CCCC23                                                                                                                                                                                                                    :      1.4896:      5.5290:      5.4933:      0.0357:      0.0000:    YES   
*:           9976:CC(=O)C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                                          :      0.3850:      4.1550:      4.2721:     -0.1171:      0.0000:    YES   
*:           9983:C[CH]1C=CCC[CH]1CC(O)=C                                                                                                                                                                                                              :      1.8948:      4.1020:      5.9412:     -1.8392:      0.0000:    YES   
*:           9984:CC(=O)SCC[CH]1CCC=CC1                                                                                                                                                                                                                :      0.5679:      3.7540:      4.4743:     -0.7203:      0.0000:    YES   
*:           9987:C[CH]1CC[CH]2[CH](C)C(=O)OC[CH]12                                                                                                                                                                                                    :      1.5782:      3.6060:      5.5913:     -1.9853:      0.0001:    YES   
*:           9996:COC(=O)C=CC1CCCCC1                                                                                                                                                                                                                   :      0.7719:      3.5800:      4.6999:     -1.1199:      0.0000:    YES   
*:           9998:CC(=O)OC1(CCCCC1)C=C                                                                                                                                                                                                                 :      2.3040:      3.3780:      6.3937:     -3.0157:      0.0000:    YES   
*:           9999:COC1CC2CC1C3COCC23                                                                                                                                                                                                                   :      1.9072:      6.1020:      5.9550:      0.1470:      0.0000:    YES   
*:          10002:CC(=O)CCC(CC=O)=C(C)C                                                                                                                                                                                                                :      1.3928:      6.5140:      5.3863:      1.1277:      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   
*:          10005:CCOC(=O)[C]1(C)CCCCC1=O                                                                                                                                                                                                              :      1.4893:      6.6700:      5.4929:      1.1771:      0.0000:    YES   
*:          10008:CCOC(CC)=C(C(C)=O)C(C)=O                                                                                                                                                                                                             :      1.2095:      8.5470:      5.1836:      3.3634:      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   
*:          10032:CC1(C)OC(=O)C[CH]1CCCC(O)=O                                                                                                                                                                                                          :      4.7831:      8.5020:      9.1344:     -0.6324:      0.0000:    YES   
*:          10035:O=COCC1CCC(CC1)COC=O                                                                                                                                                                                                                 :      1.1367:      5.6000:      5.1032:      0.4968:      0.0000:    YES   
*:          10041:CCOC(=O)C[CH](C(C)=O)C(=O)OCC                                                                                                                                                                                                        :      4.3947:      9.1820:      8.7050:      0.4770:      0.0000:    YES   
*:          10048:CC(=O)OC[CH]1CC[CH](COC(C)=O)O1                                                                                                                                                                                                      :      4.7087:      9.0750:      9.0521:      0.0229:      0.0000:    YES   
*:          10049:CCOCCC(C(O)=O)=C(CC)C(O)=O                                                                                                                                                                                                           :      6.2902:     13.0410:     10.8005:      2.2405:      0.0000:    YES   
*:          10051:COC(=O)OC[CH]1O[CH]2OC(C)(C)O[CH]2[CH]1O                                                                                                                                                                                             :      7.5043:     13.8570:     12.1427:      1.7143:      0.0001:    YES   
*:          10056:C1CCC(=CC1)N2CCCC2                                                                                                                                                                                                                   :      1.5691:      4.0230:      5.5812:     -1.5582:      0.0000:    YES   
*:          10059:CC1=CC=C(C=C1)[N+](C)(C)C                                                                                                                                                                                                            :      6.9415:     13.1370:     11.5206:      1.6164:      0.0000:    YES   
*:          10068:CN(C)C(=O)OC[CH]1CCCC=C1                                                                                                                                                                                                             :      4.0977:      6.3930:      8.3766:     -1.9836:      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   
*:          10078:CCOC(=O)[CH]1CCCCCC(=O)N1                                                                                                                                                                                                            :      3.3398:      8.6740:      7.5388:      1.1352:      0.0000:    YES   
*:          10086:C[CH](CC(C)(C)[N+]([O-])=O)C(=O)OCC=C                                                                                                                                                                                                :      3.4031:      6.2650:      7.6087:     -1.3437:      0.0001:    YES   
*:          10094:CCCC[CH](CN)C1=CC=CS1                                                                                                                                                                                                                :      2.6795:      5.8630:      6.8088:     -0.9458:      0.0000:    YES   
*:          10095:CN(C)CCNC1=NC=CC(=C1)C                                                                                                                                                                                                               :      6.8636:     11.4010:     11.4345:     -0.0335:      0.0000:    YES   
*:          10099:CCCC1=C(CCC)C(=NC(=N1)N)O                                                                                                                                                                                                            :      5.6017:      8.8420:     10.0394:     -1.1974:      0.0000:    YES   
*:          10100:CCCCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                                             :      6.7043:      8.7500:     11.2583:     -2.5083:      0.0000:    YES   
*:          10102:CCOC1=C(OCC)C(=NC(=N1)N)OCC                                                                                                                                                                                                          :      7.5847:      6.8330:     12.2316:     -5.3986:      0.0000:    YES   
*:          10106:CCCN(CCC)C1=C(C(=NC=N1)N)[N+]([O-])=O                                                                                                                                                                                                :      7.3128:     10.0170:     11.9310:     -1.9140:      0.0001:    YES   
*:          10107:CCCCC[C]1(NC(=O)NC1=O)C=NNC(N)=S                                                                                                                                                                                                     :     11.0452:     13.3070:     16.0574:     -2.7504:      0.0001:    YES   
*:          10111:C[CH]1CC[CH]2CCCC[CH]12                                                                                                                                                                                                              :     -0.9105:      0.4570:      2.8399:     -2.3829:      0.0000:    YES   
*:          10112:C1CCC(C1)C2CCCC2                                                                                                                                                                                                                     :     -0.4174:      0.4570:      3.3851:     -2.9281:      0.0000:    YES   
*:          10113:CC(C)(NC1CCCCC1)C#N                                                                                                                                                                                                                  :      3.6119:      7.6560:      7.8396:     -0.1836:      0.0001:    YES   
*:          10119:CCC[C]1(NC(=O)NC1=O)[CH](C)CC                                                                                                                                                                                                        :      6.6669:      7.9430:     11.2169:     -3.2739:      0.0000:    YES   
*:          10122:CCCCC[C]1(CC)NC(=O)NC1=O                                                                                                                                                                                                             :      5.8885:      7.9430:     10.3564:     -2.4134:      0.0000:    YES   
*:          10129:CC(C)C[CH](NC(=O)OCC=C)C(N)=O                                                                                                                                                                                                        :      6.6885:      8.7700:     11.2408:     -2.4708:      0.0000:    YES   
*:          10131:CN(C)C(=O)OCC=CCOC(=O)N(C)C                                                                                                                                                                                                          :      8.2193:      8.7930:     12.9332:     -4.1402:      0.0000:    YES   
*:          10133:CCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                                       :      9.3390:     11.1340:     14.1711:     -3.0371:      0.0000:    YES   
*:          10139:OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O                                                                                                                                                                                                     :     14.9954:     23.4190:     20.4244:      2.9946:      0.0000:    YES   
*:          10140:C1CCC(CC1)NCSC2=NCCS2                                                                                                                                                                                                                :      4.8439:      7.3300:      9.2016:     -1.8716:      0.0001:    YES   
*:          10141:CC(C)(C)CC(C)(C)SSC1=NNC(=S)S1                                                                                                                                                                                                       :      2.1348:      5.5880:      6.2065:     -0.6185:      0.0001:    YES   
*:          10145:CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN                                                                                                                                                                                                      :     14.9093:     18.6520:     20.3293:     -1.6773:      0.0001:    YES   
*:          10151:CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C                                                                                                                                                                                               :      5.6774:      8.5720:     10.1231:     -1.5511:      0.0002:    YES   
*:          10153:C[CH]1CC[CH]([CH](O)C1)C(C)=C                                                                                                                                                                                                        :      1.6384:      4.8730:      5.6578:     -0.7848:      0.0000:    YES   
*:          10164:CC(C)[CH]1CC=C(C1)[CH](C)O                                                                                                                                                                                                           :      0.9924:      4.8010:      4.9437:     -0.1427:      0.0000:    YES   
*:          10174:C[CH](O)CC[CH]1CCC=CC1                                                                                                                                                                                                               :      1.1233:      4.8730:      5.0884:     -0.2154:      0.0000:    YES   
*:          10178:C[CH](CCC=C(C)C)CC=O                                                                                                                                                                                                                 :     -0.8986:      3.1680:      2.8531:      0.3149:      0.0000:    YES   
*:          10179:CCCCCC(=O)CC(=O)CC                                                                                                                                                                                                                   :      1.1720:      6.8630:      5.1422:      1.7208:      0.0000:    YES   
*:          10184:CCCC[CH](C(C)=O)C(=O)CC                                                                                                                                                                                                              :      0.9753:      6.8630:      4.9248:      1.9382:      0.0000:    YES   
*:          10186:CC1(C)[CH]2CC[C](C)(OO)[CH]1C2                                                                                                                                                                                                       :      0.6063:      4.7700:      4.5168:      0.2532:      0.0001:    YES   
*:          10190:CC1CCC2(CC1)OC[CH](C)O2                                                                                                                                                                                                              :      2.6094:      4.1460:      6.7312:     -2.5852:      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   
*:          10203:CC(C)[CH](CCC(C)=O)CC=O                                                                                                                                                                                                              :      0.2586:      6.6020:      4.1324:      2.4696:      0.0000:    YES   
*:          10206:CCCCCCC(=O)OCC=C                                                                                                                                                                                                                     :      1.7528:      3.0230:      5.7843:     -2.7613:      0.0000:    YES   
*:          10208:CCC1CCC(CC1)OC(C)=O                                                                                                                                                                                                                  :      1.1172:      3.2500:      5.0816:     -1.8316:      0.0000:    YES   
*:          10209:C[CH]1C[CH](C)C[CH](C1)OC(C)=O                                                                                                                                                                                                       :      0.6442:      3.2500:      4.5587:     -1.3087:      0.0000:    YES   
*:          10219:CC(C)C1CCC(CC1)C(O)=O                                                                                                                                                                                                                :      2.0338:      5.6330:      6.0949:     -0.4619:      0.0000:    YES   
*:          10220:CCCCC[CH]1OC(=O)C[CH]1C                                                                                                                                                                                                              :      0.7778:      3.2500:      4.7064:     -1.4564:      0.0000:    YES   
*:          10224:C(CCC[CH]1CO1)CC[CH]2CO2                                                                                                                                                                                                             :      0.8799:      5.3460:      4.8192:      0.5268:      0.0000:    YES   
*:          10225:CCCC(=O)[CH](C(C)C)C(C)=O                                                                                                                                                                                                            :      0.2873:      6.8630:      4.1641:      2.6989:      0.0000:    YES   
*:          10227:C[CH]1CCOC2(CCCCC2)O1                                                                                                                                                                                                                :      1.5052:      4.1460:      5.5106:     -1.3646:      0.0000:    YES   
*:          10233:CC1CCC2(CC1)OCC(O)CO2                                                                                                                                                                                                                :      4.3129:      8.5830:      8.6145:     -0.0315:      0.0000:    YES   
*:          10235:CCOC(=O)C(C)(C)C(=O)C(C)C                                                                                                                                                                                                            :      1.7596:      6.3130:      5.7919:      0.5211:      0.0000:    YES   
*:          10240:CCOC(=O)[CH](CO)C1CCCC1                                                                                                                                                                                                              :      2.0340:      7.6880:      6.0952:      1.5928:      0.0000:    YES   
*:          10255:CCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                               :      5.3919:     10.5290:      9.8074:      0.7216:      0.0000:    YES   
*:          10256:CCOC(=O)C[C]1(C)O[CH](C)[CH](C)O1                                                                                                                                                                                                    :      4.3223:      6.6600:      8.6249:     -1.9649:      0.0000:    YES   
*:          10258:CCCCOC(=O)C(=O)OCCCC                                                                                                                                                                                                                 :      3.3276:      4.8700:      7.5253:     -2.6553:      0.0000:    YES   
*:          10259:CCCCOC(=O)COC(=O)CCC                                                                                                                                                                                                                 :      2.3526:      4.9140:      6.4474:     -1.5334:      0.0000:    YES   
*:          10264:C(CCOCC1CO1)COC[CH]2CO2                                                                                                                                                                                                              :      2.1987:      9.4550:      6.2772:      3.1778:      0.0000:    YES   
*:          10267:CC1(C)OC[CH](CCCCOC=O)O1                                                                                                                                                                                                             :      3.6013:      6.4000:      7.8279:     -1.4279:      0.0000:    YES   
*:          10270:CCOC(OCC)C=CC(=O)OCC                                                                                                                                                                                                                 :      3.8500:      6.6330:      8.1028:     -1.4698:      0.0000:    YES   
*:          10278:CCC[CH](C(=O)OC)C(=O)C(OC)OC                                                                                                                                                                                                         :      5.6129:      8.8730:     10.0517:     -1.1787:      0.0000:    YES   
*:          10283:CCOC(=O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)OCC                                                                                                                                                                                         :     13.3933:      7.2520:     18.6532:    -11.4012:      0.0001:    YES   
*:          10285:C1CS[CH](C1)CC[CH]2CCCS2                                                                                                                                                                                                             :      0.1235:      4.9280:      3.9831:      0.9449:      0.0001:    YES   
*:          10286:CCC[CH](NC(C)(C)C)C#C                                                                                                                                                                                                                :      1.4630:      4.7010:      5.4639:     -0.7629:      0.0001:    YES   
*:          10288:CCCCN[CH](CCC)C#C                                                                                                                                                                                                                    :      1.4072:      4.7010:      5.4022:     -0.7012:      0.0001:    YES   
*:          10289:N[CH]1CC[CH]2CCCC[CH]2C1                                                                                                                                                                                                             :      0.2122:      4.7240:      4.0810:      0.6430:      0.0000:    YES   
*:          10308:C[CH]1CC[CH](C(=O)C1)C(C)(C)NO                                                                                                                                                                                                       :      3.2634:     10.4850:      7.4543:      3.0307:      0.0001:    YES   
*:          10310:CCOC(=O)C=C(C)N(CC)CC                                                                                                                                                                                                                :      2.8428:      6.4550:      6.9893:     -0.5343:      0.0000:    YES   
*:          10320:CCCCOC(=O)C1(N)CCCC1                                                                                                                                                                                                                 :      2.7213:      5.9390:      6.8550:     -0.9160:      0.0000:    YES   
*:          10322:CC(C)COC(=O)N1CCCCC1                                                                                                                                                                                                                 :      2.0505:      6.3370:      6.1134:      0.2236:      0.0000:    YES   
*:          10325:CC(C)C[CH]1CCC[C]1(N)C(O)=O                                                                                                                                                                                                          :      3.8187:      8.3210:      8.0682:      0.2528:      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   
*:          10340:COC(=O)C[CH](CN(C)CCO)C(=O)OC                                                                                                                                                                                                        :      7.1853:     13.7520:     11.7901:      1.9619:      0.0000:    YES   
*:          10341:OC[CH](O)[CH](O)[CH](O)C(=O)CN1CCOCC1                                                                                                                                                                                                :     10.6141:     13.2230:     15.5807:     -2.3577:      0.0001:    YES   
*:          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   
*:          10358:CCN(CC)C(=O)C1CCNCC1                                                                                                                                                                                                                 :      5.3042:     10.6560:      9.7105:      0.9455:      0.0000:    YES   
*:          10364:CN(C)C(=O)CCCCC(=O)N(C)C                                                                                                                                                                                                             :      5.7844:      9.8360:     10.2413:     -0.4053:      0.0000:    YES   
*:          10365:C1CN(CCO1)CCN2CCOCC2                                                                                                                                                                                                                 :      5.4529:     11.9470:      9.8748:      2.0722:      0.0000:    YES   
*:          10367:CCN(CC)CCN(C(C)=O)C(C)=O                                                                                                                                                                                                             :      5.3476:      9.8360:      9.7585:      0.0775:      0.0000:    YES   
*:          10370:CC[CH](CO)NC(=O)C1CCNCC1                                                                                                                                                                                                             :      6.7314:     15.3100:     11.2883:      4.0217:      0.0000:    YES   
*:          10379:CCCCCC[C](C)(NC(N)=O)C(O)=O                                                                                                                                                                                                          :      7.4364:     12.0630:     12.0676:     -0.0046:      0.0000:    YES   
*:          10407:CCCCCCCCCC=O                                                                                                                                                                                                                         :     -0.9227:      3.1840:      2.8264:      0.3576:      0.0000:    YES   
*:          10409:C[CH](CCO)CCC=C(C)C                                                                                                                                                                                                                  :      0.2340:      4.2460:      4.1052:      0.1408:      0.0000:    YES   
*:          10415:CC(C)[CH]1CC[CH](C1)[CH](C)O                                                                                                                                                                                                         :      0.5750:      4.8180:      4.4822:      0.3358:      0.0000:    YES   
*:          10416:CC=CC[CH](CCO)C(C)C                                                                                                                                                                                                                  :      0.2340:      4.3180:      4.1052:      0.2128:      0.0000:    YES   
*:          10424:OCCCCC1CCCCC1                                                                                                                                                                                                                        :     -0.5984:      4.8180:      3.1850:      1.6330:      0.0000:    YES   
*:          10428:CC(C)(C)COC(=O)C(C)(C)C                                                                                                                                                                                                              :      0.6102:      2.8960:      4.5211:     -1.6251:      0.0000:    YES   
*:          10433:CC[C](C)(O)C=C[C](C)(O)CC                                                                                                                                                                                                            :      3.5985:      5.9550:      7.8248:     -1.8698:      0.0000:    YES   
*:          10434:CCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                                                 :      1.0533:      3.7900:      5.0110:     -1.2210:      0.0000:    YES   
*:          10436:CCCCCC[CH]1OC[CH](C)O1                                                                                                                                                                                                               :      0.7724:      3.7900:      4.7004:     -0.9104:      0.0000:    YES   
*:          10443:CCCCOC(=O)[CH](C)CCC                                                                                                                                                                                                                 :      0.4746:      2.8960:      4.3712:     -1.4752:      0.0000:    YES   
*:          10447:CCCCC[C]1(C)OC[CH](C)O1                                                                                                                                                                                                              :      1.5171:      3.7900:      5.5237:     -1.7337:      0.0000:    YES   
*:          10448:CCCCCC1(C)OCCCO1                                                                                                                                                                                                                     :      0.9975:      3.7900:      4.9493:     -1.1593:      0.0000:    YES   
*:          10449:CCCCCCCCCOC=O                                                                                                                                                                                                                        :     -0.3324:      2.6350:      3.4790:     -0.8440:      0.0000:    YES   
*:          10454:CCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                                           :      1.8032:      3.7900:      5.8400:     -2.0500:      0.0000:    YES   
*:          10455:CCCCCC[CH](C)CC(O)=O                                                                                                                                                                                                                 :      1.4496:      5.2770:      5.4491:     -0.1721:      0.0000:    YES   
*:          10463:CCCC[C]1(CC)COCCO1                                                                                                                                                                                                                   :     -0.2362:      4.4910:      3.5853:      0.9057:      0.0000:    YES   
*:          10464:CCCCC(C)(C)SCCC(O)=O                                                                                                                                                                                                                 :      2.2266:      7.3720:      6.3081:      1.0639:      0.0000:    YES   
*:          10465:CCSCCCOC(=O)CCSCC                                                                                                                                                                                                                    :      2.5869:      7.0850:      6.7064:      0.3786:      0.0000:    YES   
*:          10466:CCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                                                :      3.9900:      6.0840:      8.2575:     -2.1735:      0.0000:    YES   
*:          10467:CCCCCC(=O)O[CH](C)COC                                                                                                                                                                                                                :      2.8422:      4.9510:      6.9887:     -2.0377:      0.0000:    YES   
*:          10474:CCC(CC)C(=O)O[CH](C)COC                                                                                                                                                                                                              :      2.7838:      4.9510:      6.9241:     -1.9731:      0.0000:    YES   
*:          10475:CCCCC(=O)OCC[CH](C)OC                                                                                                                                                                                                                :      2.8422:      4.9510:      6.9887:     -2.0377:      0.0000:    YES   
*:          10482:CCCCOCCOCCOC(C)=O                                                                                                                                                                                                                    :      0.8769:      7.0040:      4.8160:      2.1880:      0.0000:    YES   
*:          10488:CCN(CC)C1CCCCC1                                                                                                                                                                                                                      :      1.1275:      3.9320:      5.0930:     -1.1610:      0.0000:    YES   
*:          10489:CC(C)[CH]1CC[CH](C)C[CH]1N                                                                                                                                                                                                           :     -0.4330:      4.3690:      3.3678:      1.0012:      0.0000:    YES   
*:          10498:CCCCN(CCCC)C(C)=O                                                                                                                                                                                                                    :      1.5949:      6.5300:      5.6097:      0.9203:      0.0000:    YES   
*:          10507:C[N+]1(CCCCC1)C[CH](O)C=C                                                                                                                                                                                                            :      8.3380:     16.7620:     13.0644:      3.6976:      0.0000:    YES   
*:          10509:CC(=O)NC(C)(C)CC(C)(C)C                                                                                                                                                                                                              :      2.5673:      6.7500:      6.6847:      0.0653:      0.0000:    YES   
*:          10515:CCCCCC[C](C)(N)C(=O)OC                                                                                                                                                                                                               :      3.4525:      5.5820:      7.6633:     -2.0813:      0.0000:    YES   
*:          10516:CC(CO)(CO)CN1CCCCC1                                                                                                                                                                                                                  :      3.8069:      9.8070:      8.0552:      1.7518:      0.0000:    YES   
*:          10519:CC(C)CN(CC(C)C)CC(O)=O                                                                                                                                                                                                               :      4.0183:      7.5270:      8.2889:     -0.7619:      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   
*:          10528:CCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                               :      6.7286:     13.8040:     11.2852:      2.5188:      0.0000:    YES   
*:          10532:CCCC[CH](CC)CCC                                                                                                                                                                                                                      :     -1.5522:     -0.7240:      2.1305:     -2.8545:      0.0000:    YES   
*:          10546:CNC(=N)SCCCCCCSC(=N)NC                                                                                                                                                                                                               :      7.9201:     14.7990:     12.6025:      2.1965:      0.0001:    YES   
*:          10549:CN(C)CSC(=S)NCCNC(=S)SCN(C)C                                                                                                                                                                                                         :      8.4651:      8.5620:     13.2050:     -4.6430:      0.0001:    YES   
*:          10552:CCCCCC[CH](O)CCC                                                                                                                                                                                                                     :      0.9882:      4.2620:      4.9389:     -0.6769:      0.0000:    YES   
*:          10554:CCCCCOCCCCC                                                                                                                                                                                                                          :     -0.7652:      2.0800:      3.0006:     -0.9206:      0.0000:    YES   
*:          10560:CC[CH](O)C(C)(C)[CH](O)C(C)C                                                                                                                                                                                                         :      3.5019:      5.9000:      7.7180:     -1.8180:      0.0000:    YES   
*:          10567:OCCSCCCCCCSCCO                                                                                                                                                                                                                       :      2.2589:     10.0890:      6.3438:      3.7452:      0.0000:    YES   
*:          10569:CCOC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                                             :      1.1636:      7.9550:      5.1329:      2.8221:      0.0000:    YES   
*:          10576:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](C)O                                                                                                                                                                                               :      9.4180:     12.9630:     14.2584:     -1.2954:      0.0001:    YES   
*:          10580:CCO[CH](SCC)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                           :     11.3664:     14.3600:     16.4124:     -2.0524:      0.0001:    YES   
*:          10582:CCC(CC)SC(CC)CC                                                                                                                                                                                                                      :     -0.9479:      2.1200:      2.7985:     -0.6785:      0.0000:    YES   
*:          10584:SCCCCCCCCCCS                                                                                                                                                                                                                         :     -0.1738:      2.9240:      3.6544:     -0.7304:      0.0000:    YES   
*:          10585:CCCCCCCCCCN                                                                                                                                                                                                                          :      0.5251:      4.0130:      4.4271:     -0.4141:      0.0000:    YES   
*:          10588:CCCCCNCCCCC                                                                                                                                                                                                                          :      1.5574:      3.7960:      5.5683:     -1.7723:      0.0000:    YES   
*:          10591:C[CH]1CCCCC[N+]1(C)CCO                                                                                                                                                                                                               :      6.2346:     16.6350:     10.7391:      5.8959:      0.0000:    YES   
*:          10602:CC(C)(CO)NCCNC(C)(C)CO                                                                                                                                                                                                               :      6.5449:     13.4380:     11.0821:      2.3559:      0.0000:    YES   
*:          10605:CN(C)CCC(=O)OCC[N+](C)(C)C                                                                                                                                                                                                           :     10.5377:     18.2610:     15.4963:      2.7647:      0.0000:    YES   
*:          10613:ON1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(O)C3=O                                                                                                                                                                                              :     13.2702:     22.3090:     18.5171:      3.7919:      0.0001:    YES   
*:          10617:N#CC(=CC1=CC=CC=C1)C#N                                                                                                                                                                                                               :      4.2797:      7.8630:      8.5778:     -0.7148:      0.0001:    YES   
*:          10624:OC(=O)C1=NC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                                              :      5.9912:     13.2620:     10.4699:      2.7921:      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   
*:          10626:OC(=O)C(=CC1=CC=CC(=C1)[N+]([O-])=O)C#N                                                                                                                                                                                              :      6.2664:     12.9430:     10.7742:      2.1688:      0.0001:    YES   
*:          10628:OC(=O)C1=C2C=CC=CC2=NC=C1[N+]([O-])=O                                                                                                                                                                                                :      5.7898:     13.2620:     10.2473:      3.0147:      0.0001:    YES   
*:          10646:OC1=CC=CC2=C1C(=O)C=CC2=O                                                                                                                                                                                                            :      3.7577:      9.5880:      8.0008:      1.5872:      0.0000:    YES   
*:          10662:OS(=O)(=O)C1=CC2=CC(=CC(=C2C(=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                  :     16.8849:     24.6740:     22.5133:      2.1607:      0.0001:    YES   
*:          10663:OC(=O)C(=CC1=CC=CC=C1)C#N                                                                                                                                                                                                            :      4.4466:     10.5410:      8.7624:      1.7786:      0.0001:    YES   
*:          10665:OC(=O)C1=NC2=C(C=CC=C2)C=C1                                                                                                                                                                                                          :      4.2612:     10.8570:      8.5574:      2.2996:      0.0000:    YES   
*:          10666:OC1=C2C=CC=CC2=CC=C1N=O                                                                                                                                                                                                              :      3.1064:      9.2420:      7.2807:      1.9613:      0.0000:    YES   
*:          10670:O=C1C=CC(=O)N1C2=CC=CC=C2                                                                                                                                                                                                            :      3.8825:      7.4870:      8.1387:     -0.6517:      0.0000:    YES   
*:          10673:OC(=O)C1=C2C=CC=CC2=NC=C1                                                                                                                                                                                                            :      4.4633:     10.8570:      8.7809:      2.0761:      0.0000:    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   
*:          10699:OC(=O)C=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                              :      4.8394:     13.0200:      9.1966:      3.8234:      0.0001:    YES   
*:          10701:OS(=O)(=O)C1=CC2=CC=CC(=C2C=C1)[N+]([O-])=O                                                                                                                                                                                          :      6.3368:     12.0140:     10.8520:      1.1620:      0.0001:    YES   
*:          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   
*:          10708:O=C1NC2(NC(=O)C1=O)NC3=CC=CC=C3S2                                                                                                                                                                                                    :     11.9625:     14.0840:     17.0714:     -2.9874:      0.0001:    YES   
*:          10718:NC1=C(C=NN1C2=CC=C(C=C2)[N+]([O-])=O)C#N                                                                                                                                                                                             :      8.9207:     15.7420:     13.7086:      2.0334:      0.0001:    YES   
*:          10724:N#CCC1=C(CC#N)C=CC=C1                                                                                                                                                                                                                :      4.0697:      8.9470:      8.3457:      0.6013:      0.0001:    YES   
*:          10727:NC1=CC(=N)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                          :      4.8814:      9.4180:      9.2431:      0.1749:      0.0000:    YES   
*:          10728:O=C(C1=CC=NN1)C2=CC=CC=C2                                                                                                                                                                                                            :      3.5829:      8.8760:      7.8076:      1.0684:      0.0000:    YES   
*:          10738:O1C=CC=C1C=NN=CC2=CC=CO2                                                                                                                                                                                                             :      4.0625:      4.4160:      8.3377:     -3.9217:      0.0000:    YES   
*:          10741:O=C1C=CC(=O)N1CC2=CC=CN=C2                                                                                                                                                                                                           :      5.0634:     11.8330:      9.4443:      2.3887:      0.0000:    YES   
*:          10746:O=C1CN(C(=S)N1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      5.1043:      8.1210:      9.4895:     -1.3685:      0.0001:    YES   
*:          10753:CC1=CC(=C2C=C(C=CC2=N1)[N+]([O-])=O)O                                                                                                                                                                                                :      5.5152:     12.5060:      9.9437:      2.5623:      0.0001:    YES   
*:          10755:NC(=O)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                      :      7.7228:     13.1670:     12.3843:      0.7827:      0.0001:    YES   
*:          10756:OC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                                                                                        :      8.4209:     14.0940:     13.1561:      0.9379:      0.0000:    YES   
*:          10758:COC1=CC(=C2N=CC=CC2=C1O)[N+]([O-])=O                                                                                                                                                                                                 :      5.2440:     13.7770:      9.6439:      4.1331:      0.0001:    YES   
*:          10762:CCOC(=O)C(=CC1=CC=C(O1)[N+]([O-])=O)C#N                                                                                                                                                                                              :      7.4492:     10.3170:     12.0818:     -1.7648:      0.0001:    YES   
*:          10768:CC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                                                           :      6.7972:     10.9550:     11.3610:     -0.4060:      0.0001:    YES   
*:          10773:C(SC1=C2N=CNC2=NC=N1)C3=CC=CO3                                                                                                                                                                                                       :      8.4281:     10.7420:     13.1641:     -2.4221:      0.0001:    YES   
*:          10777:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CO2)N=C1                                                                                                                                                                                               :      7.3504:     11.6740:     11.9726:     -0.2986:      0.0001:    YES   
*:          10782:OC(=O)C=CC(=O)NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                              :     10.7715:     19.6640:     15.7548:      3.9092:      0.0001:    YES   
*:          10783:C(SC1=C2N=CNC2=NC=N1)C3=CC=CS3                                                                                                                                                                                                       :      9.1385:     11.0050:     13.9494:     -2.9444:      0.0001:    YES   
*:          10784:NC1=C2N=CNC2=NC(=N1)C3=CC=CN=C3                                                                                                                                                                                                      :     10.8221:     17.1520:     15.8107:      1.3413:      0.0001:    YES   
*:          10785:N=C1NC(=O)C2=NN(N=C2N1)C3=CC=CC=C3                                                                                                                                                                                                   :     10.3502:     19.4190:     15.2889:      4.1301:      0.0001:    YES   
*:          10792:OC1=CC(=CC2=CC(=CC(=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                             :     17.2681:     26.2530:     22.9370:      3.3160:      0.0001:    YES   
*:          10795:OC1=C2C=CC=C(O)C2=CC=C1                                                                                                                                                                                                              :      4.5005:     11.2450:      8.8220:      2.4230:      0.0000:    YES   
*:          10797:O=C1C=CC(=O)C2=C1CC=CC2                                                                                                                                                                                                              :      1.9869:      8.6880:      6.0431:      2.6449:      0.0000:    YES   
*:          10803:OC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                             :      3.9060:      8.6290:      8.1647:      0.4643:      0.0000:    YES   
*:          10805:OC(=O)C(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                                          :      4.0676:      8.9790:      8.3434:      0.6356:      0.0001:    YES   
*:          10810:CC1=CC(=O)OC2=C1C=CC(=C2)O                                                                                                                                                                                                           :      5.8335:      8.9470:     10.2956:     -1.3486:      0.0000:    YES   
*:          10815:CC1=C2C=CC(=O)OC2=CC(=C1)O                                                                                                                                                                                                           :      6.0825:      9.0980:     10.5709:     -1.4729:      0.0000:    YES   
*:          10818:OS(=O)(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                        :      4.8089:      9.6090:      9.1629:      0.4461:      0.0001:    YES   
*:          10821:OC(=O)C=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                          :      5.1931:     10.8240:      9.5876:      1.2364:      0.0000:    YES   
*:          10823:CC1=CC(=O)OC2=C1C=C(O)C(=C2)O                                                                                                                                                                                                        :      8.3154:     12.9280:     13.0394:     -0.1114:      0.0000:    YES   
*:          10824:OC(=O)C=CC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                         :      5.5015:     12.5850:      9.9286:      2.6564:      0.0000:    YES   
*:          10837:OC1=C2C=CC=CC2=CC(=C1)S(O)(=O)=O                                                                                                                                                                                                     :      7.0008:     13.5920:     11.5861:      2.0059:      0.0001:    YES   
*:          10838:OS(=O)(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                       :      6.3743:      9.5330:     10.8935:     -1.3605:      0.0001:    YES   
*:          10859:SC1=C2C=CC=C(S)C2=CC=C1                                                                                                                                                                                                              :      1.7929:      5.3060:      5.8286:     -0.5226:      0.0000:    YES   
*:          10862:CC1=NC2=C(C=CC=C2)C=C1                                                                                                                                                                                                               :      2.2344:      6.1190:      6.3167:     -0.1977:      0.0000:    YES   
*:          10869:C1=CC=C(C=C1)N2C=CC=C2                                                                                                                                                                                                               :      2.8645:      7.4810:      7.0133:      0.4677:      0.0000:    YES   
*:          10872:COC1=CC2=C(C=C1)N=CC=C2                                                                                                                                                                                                              :      2.5668:      7.3900:      6.6842:      0.7058:      0.0000:    YES   
*:          10874:NC1=C2C=CC(=CC2=CC=C1)O                                                                                                                                                                                                              :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10878:NC1=C2C(=CC=CC2=CC=C1)O                                                                                                                                                                                                              :      5.4133:     10.7140:      9.8311:      0.8829:      0.0000:    YES   
*:          10881:NC1=CC2=C(C=C1)C=CC(=C2)O                                                                                                                                                                                                            :      5.2111:     10.7140:      9.6076:      1.1064:      0.0000:    YES   
*:          10884:NC1=C2C=CC=CC2=C(O)C=C1                                                                                                                                                                                                              :      5.6181:     10.7140:     10.0575:      0.6565:      0.0000:    YES   
*:          10886:CC1=C(C=O)C2=C(N1)C=CC=C2                                                                                                                                                                                                            :      3.6748:      8.6130:      7.9091:      0.7039:      0.0000:    YES   
*:          10893:O=C(OCCC#N)C1=CC=CC=C1                                                                                                                                                                                                               :      4.2080:      7.7190:      8.4986:     -0.7796:      0.0001:    YES   
*:          10901:COC1=CC2=C(C=C1)N=C(O)C=C2                                                                                                                                                                                                           :      5.0487:     11.3730:      9.4280:      1.9450:      0.0000:    YES   
*:          10903:CN1C(=O)C=C(O)C2=C1C=CC=C2                                                                                                                                                                                                           :      6.2971:     11.4060:     10.8082:      0.5978:      0.0000:    YES   
*:          10904:NC1=C2C(=CC=CC2=C(O)C=C1)O                                                                                                                                                                                                           :      7.8952:     14.6970:     12.5749:      2.1221:      0.0000:    YES   
*:          10910:OC(=O)C=CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                           :      5.8590:     13.8180:     10.3238:      3.4942:      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   
*:          10921:NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                                     :      8.0313:     13.0610:     12.7253:      0.3357:      0.0001:    YES   
*:          10926:NC1=CC2=C(C=C1)C=CC(=C2)S(O)(=O)=O                                                                                                                                                                                                   :      7.9162:     13.0610:     12.5981:      0.4629:      0.0001:    YES   
*:          10928:NC1=CC=CC2=CC=CC(=C12)S(O)(=O)=O                                                                                                                                                                                                     :      7.8377:     13.0610:     12.5113:      0.5497:      0.0001:    YES   
*:          10933:OC(=O)C[CH]1SC2=C(NC1=O)C=CC=C2                                                                                                                                                                                                      :      7.0346:     15.2290:     11.6235:      3.6055:      0.0001:    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   
*:          10947:OC(=O)C=CC(=O)NC1=CC(=CC=C1)O                                                                                                                                                                                                        :      8.1360:     17.8010:     12.8412:      4.9598:      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   
*:          10959:NC1=C2C(=CC=CC2=CC(=C1)S(O)(=O)=O)O                                                                                                                                                                                                  :     10.6874:     17.0440:     15.6617:      1.3823:      0.0001:    YES   
*:          10969:CC(=O)OCC1=C(C=C2OCOC2=C1)[N+]([O-])=O                                                                                                                                                                                               :      6.3840:     10.1880:     10.9042:     -0.7162:      0.0001:    YES   
*:          10973:OC(=O)C[CH](C(O)=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                         :      6.8167:     14.7640:     11.3826:      3.3814:      0.0001:    YES   
*:          10977:NC1=CC(=CC2=CC=CC(=C12)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                         :     13.1117:     19.3910:     18.3419:      1.0491:      0.0001:    YES   
*:          10980:NC1=C2C=C(C=CC2=C(C=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                         :     13.2182:     19.3910:     18.4596:      0.9314:      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   
*:          10986:NC1=C2C(=CC(=CC2=C(C=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                                      :     15.8743:     23.3750:     21.3961:      1.9789:      0.0001:    YES   
*:          10989:NC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                                      :     15.9614:     23.3750:     21.4924:      1.8826:      0.0001:    YES   
*:          10992:NC1=C2C=C(C=C(O)C2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                      :     15.7872:     23.3750:     21.2998:      2.0752:      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   
*:          11005:NC1=C(C=NC=N1)C2=CC=CC=C2                                                                                                                                                                                                            :      4.7518:     10.1010:      9.0998:      1.0012:      0.0000:    YES   
*:          11008:NC1=NC(=CC(=N1)C2=CC=CC=C2)O                                                                                                                                                                                                         :      7.0083:     10.5350:     11.5944:     -1.0594:      0.0001:    YES   
*:          11011:CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O                                                                                                                                                                                                      :      8.5762:     18.9710:     13.3278:      5.6432:      0.0001:    YES   
*:          11014:NC1=CC=C(C=C1)N2NC(=O)C=CC2=O                                                                                                                                                                                                        :      8.6112:     13.3180:     13.3665:     -0.0485:      0.0001:    YES   
*:          11019:CC1=NN(C(=O)C1)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                                             :      6.1203:      9.4490:     10.6127:     -1.1637:      0.0001:    YES   
*:          11020:OC1(CC2=CC=CC=N2)C(=O)NC(=O)NC1=O                                                                                                                                                                                                    :     10.0771:     17.5950:     14.9870:      2.6080:      0.0001:    YES   
*:          11023:NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=C(S2)C(O)=O                                                                                                                                                                                            :     12.5943:     17.9280:     17.7700:      0.1580:      0.0001:    YES   
*:          11024:CCOC(=O)C1=C(C(=NC(=C1C#N)O)C)[N+]([O-])=O                                                                                                                                                                                           :      9.2365:     15.5780:     14.0577:      1.5203:      0.0001:    YES   
*:          11025:CN1C=NC(=C1S(=O)(=O)OC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                                        :     10.0439:     10.7570:     14.9504:     -4.1934:      0.0001:    YES   
*:          11036:CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                               :      0.9074:      3.2370:      4.8497:     -1.6127:      0.0000:    YES   
*:          11037:N#CCCN1C=CC2=C1C=CC=C2                                                                                                                                                                                                               :      4.2653:      7.9830:      8.5619:     -0.5789:      0.0001:    YES   
*:          11042:NNC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                           :      5.9931:     12.0440:     10.4721:      1.5719:      0.0000:    YES   
*:          11043:CC1=CC(=NC(=N1)O)C2=CC=CC=C2                                                                                                                                                                                                         :      5.3812:     10.5900:      9.7956:      0.7944:      0.0000:    YES   
*:          11049:OC1=CC(=NC=N1)SCC2=CC=CC=C2                                                                                                                                                                                                          :      4.0998:     10.5560:      8.3790:      2.1770:      0.0001:    YES   
*:          11050:CC(=O)NC1=NC(=CS1)C2=CC=CC=C2                                                                                                                                                                                                        :      6.9605:     12.4720:     11.5415:      0.9305:      0.0001:    YES   
*:          11051:CSC1=NC(=CC(=N1)O)C2=CC=CC=C2                                                                                                                                                                                                        :      6.4254:     10.5780:     10.9500:     -0.3720:      0.0001:    YES   
*:          11054:CNC(=O)C(=O)C1=CNC2=C1C=CC=C2                                                                                                                                                                                                        :      9.0424:     14.4980:     13.8432:      0.6548:      0.0000:    YES   
*:          11055:CC(=O)NC1=C2N=CC=CC2=CC(=C1)O                                                                                                                                                                                                        :      7.4514:     16.0860:     12.0843:      4.0017:      0.0000:    YES   
*:          11056:NNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                          :      7.5585:     11.2240:     12.2026:     -0.9786:      0.0000:    YES   
*:          11058:COC1=CC2=C(C=CN=C2C=C1)C(N)=O                                                                                                                                                                                                        :      5.9761:     13.7770:     10.4532:      3.3238:      0.0000:    YES   
*:          11064:CC1=C(C)N=C2C=C(C=CC2=N1)C(O)=O                                                                                                                                                                                                      :      5.5700:     11.1560:     10.0044:      1.1516:      0.0001:    YES   
*:          11070:COC1=CC=C(C=C1)C=C2NC(=O)NC2=O                                                                                                                                                                                                       :      8.1021:     11.3390:     12.8037:     -1.4647:      0.0000:    YES   
*:          11082:NC(=S)NC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                           :      4.4445:      8.0700:      8.7600:     -0.6900:      0.0001:    YES   
*:          11083:NN=C(C1=CC=CS1)C2=CC=CC=C2                                                                                                                                                                                                           :      4.0483:      7.4850:      8.3220:     -0.8370:      0.0001:    YES   
*:          11084:CC1=NN(C2=CC=CC=C2)C(=C1C#N)N                                                                                                                                                                                                        :      7.9374:     13.2960:     12.6215:      0.6745:      0.0001:    YES   
*:          11087:CC1=CC(=C(C=C1)N=NC(C#N)C#N)C                                                                                                                                                                                                        :      7.3466:     10.9100:     11.9684:     -1.0584:      0.0001:    YES   
*:          11098:NC1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                     :     11.6324:     16.8630:     16.7065:      0.1565:      0.0001:    YES   
*:          11103:CN(C1=CC=CC=N1)C2=C3C=NNC3=NC=N2                                                                                                                                                                                                     :      9.7743:     14.9910:     14.6523:      0.3387:      0.0001:    YES   
*:          11109:NC1=NC2=C(N=CN2)C(=N1)SCC3=CC=NC=C3                                                                                                                                                                                                  :     10.6329:     13.5260:     15.6015:     -2.0755:      0.0001:    YES   
*:          11114:CC1=C2C=CC=CC2=CC=C1O                                                                                                                                                                                                                :      2.4342:      7.2190:      6.5376:      0.6814:      0.0000:    YES   
*:          11121:O=C1C=CC(=O)[CH]2[CH]3C[CH](C=C3)[CH]12                                                                                                                                                                                              :      1.8784:      8.4630:      5.9232:      2.5398:      0.0001:    YES   
*:          11123:CC(C)=C1OC(=O)C2=C1C=CC=C2                                                                                                                                                                                                           :      2.4628:      3.9390:      6.5692:     -2.6302:      0.0000:    YES   
*:          11124:CC1=CC=C(C=C1)C(=O)OCC#C                                                                                                                                                                                                             :      3.2887:      5.0780:      7.4822:     -2.4042:      0.0001:    YES   
*:          11131:O=C(COC1=CC=CC=C1)OCC#C                                                                                                                                                                                                              :      3.0481:      5.9320:      7.2162:     -1.2842:      0.0001:    YES   
*:          11135:OC1=CC=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                                            :      3.0684:      9.5260:      7.2387:      2.2873:      0.0000:    YES   
*:          11137:OC1=C(C=CC=C1)C=C2CCOC2=O                                                                                                                                                                                                            :      3.0684:      9.5260:      7.2387:      2.2873:      0.0000:    YES   
*:          11138:O=C1C[CH](CO1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                       :      2.4963:      7.8630:      6.6063:      1.2567:      0.0000:    YES   
*:          11139:CC(C=O)=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                          :      4.2840:      8.5350:      8.5826:     -0.0476:      0.0000:    YES   
*:          11140:CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)O                                                                                                                                                                                                      :      5.9994:      8.9030:     10.4790:     -1.5760:      0.0000:    YES   
*:          11143:CC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                                     :      6.0046:      9.5670:     10.4847:     -0.9177:      0.0001:    YES   
*:          11147:COC1=CC=C(C=C1)C(=O)C=CC(O)=O                                                                                                                                                                                                        :      5.1828:     11.8450:      9.5762:      2.2688:      0.0000:    YES   
*:          11148:C[C]1([CH](OC1=O)C2=CC=CC=C2)C(O)=O                                                                                                                                                                                                  :      6.3787:     10.2100:     10.8984:     -0.6884:      0.0001:    YES   
*:          11150:OC(=O)[CH]1C[CH]1C2=CC3=C(OCO3)C=C2                                                                                                                                                                                                  :      5.0969:     10.3990:      9.4813:      0.9177:      0.0001:    YES   
*:          11153:CC(=O)OC1=CC(=C(OC(C)=O)C=C1)C(O)=O                                                                                                                                                                                                  :      8.7362:     10.8040:     13.5047:     -2.7007:      0.0000:    YES   
*:          11155:CC(=O)OC[C]12O[CH](C=C1)[CH]3[CH]2C(=O)OC3=O                                                                                                                                                                                         :      8.1192:     10.5330:     12.8226:     -2.2896:      0.0001:    YES   
*:          11156:SCC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                                :      1.7004:      4.6860:      5.7264:     -1.0404:      0.0000:    YES   
*:          11166:CC1=CC(=C2C=CC=C(C)C2=N1)O                                                                                                                                                                                                           :      3.5780:     10.0590:      7.8021:      2.2569:      0.0000:    YES   
*:          11173:COC1=CC(=C2C=CC=CC2=N1)C                                                                                                                                                                                                             :      2.4888:      6.3870:      6.5979:     -0.2109:      0.0000:    YES   
*:          11177:O=C(C[N+]1=CC=CC=C1)C2=CC=CS2                                                                                                                                                                                                        :      8.2600:     13.9630:     12.9782:      0.9848:      0.0001:    YES   
*:          11178:CC[CH]1SC(=S)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                      :      3.4031:      6.6250:      7.6087:     -0.9837:      0.0001:    YES   
*:          11185:C[CH](OC(C)=O)C1=CC(=CC=C1)C#N                                                                                                                                                                                                       :      4.6270:      6.7400:      8.9618:     -2.2218:      0.0001:    YES   
*:          11186:CCOC(=O)C1=CC2=CC=CC=C2N1                                                                                                                                                                                                            :      3.7390:      8.1200:      7.9801:      0.1399:      0.0000:    YES   
*:          11188:OC(=O)CCN1C=CC2=C1C=CC=C2                                                                                                                                                                                                            :      4.4323:      9.7280:      8.7465:      0.9815:      0.0000:    YES   
*:          11190:CC1=CC=CC2=C1NC=C2CC(O)=O                                                                                                                                                                                                            :      6.2191:     11.0960:     10.7219:      0.3741:      0.0000:    YES   
*:          11193:O=C1CCC(=O)N1CC2=CC=CC=C2                                                                                                                                                                                                            :      3.4572:      8.3480:      7.6686:      0.6794:      0.0000:    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   
*:          11201:CCOC1=C(OC(C)=O)C=CC(=C1)C#N                                                                                                                                                                                                         :      5.3555:      7.3080:      9.7672:     -2.4592:      0.0001:    YES   
*:          11211:COC1=CC2=C(C=C1OC)C(=CO)C(=O)N2                                                                                                                                                                                                      :      6.4456:     15.1730:     10.9723:      4.2007:      0.0000:    YES   
*:          11212:CCC(=CC1=CC2=C(OCO2)C=C1)[N+]([O-])=O                                                                                                                                                                                                :      4.5481:      8.0760:      8.8745:     -0.7985:      0.0001:    YES   
*:          11213:CCOC(=O)C(=NO)C(=O)C1=CC=CC=C1                                                                                                                                                                                                       :      5.5871:     10.4290:     10.0232:      0.4058:      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   
*:          11219:CC(=O)OC(OC(C)=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                           :      6.6362:      9.8760:     11.1830:     -1.3070:      0.0001:    YES   
*:          11226:CC(C=CC1=CC=CO1)=NNC(=O)CC#N                                                                                                                                                                                                         :      7.2045:     12.0150:     11.8113:      0.2037:      0.0001:    YES   
*:          11228:COC1=C(NC(=O)N2C=CN=C2)C=CC=C1                                                                                                                                                                                                       :      8.1932:     10.9030:     12.9044:     -2.0014:      0.0001:    YES   
*:          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   
*:          11231:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)N=C2                                                                                                                                                                                                :      8.8189:     16.3900:     13.5961:      2.7939:      0.0001:    YES   
*:          11234:CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O                                                                                                                                                                                                      :      7.8463:     15.4470:     12.5208:      2.9262:      0.0001:    YES   
*:          11248:CC(=O)C1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                                   :      9.8239:     12.2690:     14.7071:     -2.4381:      0.0001:    YES   
*:          11249:CN1C=NC2=NC=NC(=C12)NCC3=CC=CO3                                                                                                                                                                                                      :     10.7733:     12.5770:     15.7567:     -3.1797:      0.0001:    YES   
*:          11252:NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O                                                                                                                                                                                             :     14.1378:     21.8210:     19.4763:      2.3447:      0.0001:    YES   
*:          11255:CC1=CC(=NC2=C(N1)C=CC=C2)C                                                                                                                                                                                                           :      4.2437:      5.7470:      8.5380:     -2.7910:      0.0000:    YES   
*:          11258:C(CC1=CC=NC=C1)N2C=CC=C2                                                                                                                                                                                                             :      3.8994:      7.5670:      8.1574:     -0.5904:      0.0000:    YES   
*:          11260:CN(N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                           :      5.5782:      7.7990:     10.0134:     -2.2144:      0.0000:    YES   
*:          11261:CN1N(C(=O)C=C1C)C2=CC=CC=C2                                                                                                                                                                                                          :      5.2271:      9.1770:      9.6252:     -0.4482:      0.0000:    YES   
*:          11263:O[CH]1CCN2CC3=CC=CC=C3N=C12                                                                                                                                                                                                          :      4.6330:     11.2010:      8.9685:      2.2325:      0.0001:    YES   
*:          11264:CC1=C(C)N(C=N1)C2=C(O)C=CC=C2                                                                                                                                                                                                        :      5.8702:     11.7620:     10.3362:      1.4258:      0.0000:    YES   
*:          11265:CCCC1=NC2=C(C=CC=C2)N=C1O                                                                                                                                                                                                            :      4.2283:     10.2390:      8.5211:      1.7179:      0.0000:    YES   
*:          11288:COC1=CC=C(C[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                                     :      7.9766:     11.0020:     12.6649:     -1.6629:      0.0001:    YES   
*:          11302:COC1=CC(=CC(=C1OC)[N+]([O-])=O)C(=O)C(C)=NO                                                                                                                                                                                          :      6.5214:     12.6660:     11.0561:      1.6099:      0.0001:    YES   
*:          11305:CC1(COC(OC1)C2=CC=CC(=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                   :      5.6049:     11.1450:     10.0429:      1.1021:      0.0001:    YES   
*:          11308:CC[C]1(NC(=S)NC1=S)C2=CC=CC=C2                                                                                                                                                                                                       :      3.0776:      7.5140:      7.2489:      0.2651:      0.0001:    YES   
*:          11310:C[CH](CSC1=NNC(=S)S1)C2=CC=CC=C2                                                                                                                                                                                                     :      3.8152:      7.4850:      8.0644:     -0.5794:      0.0001:    YES   
*:          11311:NC1=C(NCC2=CC=CC=C2)N=CN=C1                                                                                                                                                                                                          :      7.6111:     13.1900:     12.2608:      0.9292:      0.0001:    YES   
*:          11316:CC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1                                                                                                                                                                                               :      7.2704:     13.3150:     11.8841:      1.4309:      0.0001:    YES   
*:          11317:CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                               :      8.7618:      9.7570:     13.5329:     -3.7759:      0.0001:    YES   
*:          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   
*:          11321:CN1C=NC(=C1S(=O)(=O)NC2=C(C)C=CC=C2)[N+]([O-])=O                                                                                                                                                                                     :     10.8215:     10.8210:     15.8100:     -4.9890:      0.0001:    YES   
*:          11323:CC(CCC(O)=O)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                               :      9.8012:     13.5200:     14.6821:     -1.1621:      0.0001:    YES   
*:          11331:CCOC(=O)C1=NC2=C(C(=N1)N)C(=NN2C)CC#N                                                                                                                                                                                                :     10.6589:     17.2400:     15.6302:      1.6098:      0.0001:    YES   
*:          11332:NNC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NN                                                                                                                                                                                                 :     14.0887:     20.2600:     19.4220:      0.8380:      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   
*:          11357:OC1=CC2=C(CCCCC2=O)C=C1                                                                                                                                                                                                              :      2.4075:      9.0580:      6.5080:      2.5500:      0.0000:    YES   
*:          11360:CC(=O)O[CH]1CCC2=C1C=CC=C2                                                                                                                                                                                                           :      2.9917:      5.0390:      7.1539:     -2.1149:      0.0000:    YES   
*:          11363:C[CH](C=C)C1=C(O)C(=CC=C1)C=O                                                                                                                                                                                                        :      3.1320:      5.4710:      7.3091:     -1.8381:      0.0000:    YES   
*:          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   
*:          11372:CC1=CC(=C2CCC(=O)C2=C1O)C                                                                                                                                                                                                            :      3.9703:      6.1180:      8.2358:     -2.1178:      0.0000:    YES   
*:          11373:CC1=C(O)C(=CC(=C1)C(=O)C=C)C                                                                                                                                                                                                         :      4.1883:      9.1830:      8.4768:      0.7062:      0.0000:    YES   
*:          11375:CCOC(=O)C=C(S)C1=CC=CC=C1                                                                                                                                                                                                            :      1.6755:      6.1850:      5.6988:      0.4862:      0.0000:    YES   
*:          11384:CCOC(=O)[CH]1O[CH]1C2=CC=CC=C2                                                                                                                                                                                                       :      2.7306:      6.6640:      6.8653:     -0.2013:      0.0000:    YES   
*:          11387:COC(=O)[CH]1O[C]1(C)C2=CC=CC=C2                                                                                                                                                                                                      :      2.6568:      6.6640:      6.7837:     -0.1197:      0.0001:    YES   
*:          11395:CC(=C)CC1=CC2=C(OCO2)C=C1O                                                                                                                                                                                                           :      4.3735:      8.8300:      8.6816:      0.1484:      0.0000:    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   
*:          11406:COC1=CC=C2C(=O)CCC2=C1OC                                                                                                                                                                                                             :      3.5570:      7.7770:      7.7789:     -0.0019:      0.0000:    YES   
*:          11407:COC1=CC=C(C=C1)C=C(C)C(O)=O                                                                                                                                                                                                          :      3.8606:      8.9210:      8.1145:      0.8065:      0.0000:    YES   
*:          11410:OC(=O)CCC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                           :      4.4516:      9.8540:      8.7679:      1.0861:      0.0000:    YES   
*:          11413:OC(=O)C[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      4.9380:     12.2370:      9.3056:      2.9314:      0.0000:    YES   
*:          11415:COC1=C(OC)C=C(C=CC(O)=O)C=C1                                                                                                                                                                                                         :      5.7178:     10.3440:     10.1678:      0.1762:      0.0000:    YES   
*:          11417:COC(=O)COC1=CC(=CC=C1)C(C)=O                                                                                                                                                                                                         :      3.0406:      8.0100:      7.2080:      0.8020:      0.0000:    YES   
*:          11421:CCOC(=O)C1=C(OC)C=C(C=C1)C(O)=O                                                                                                                                                                                                      :      6.4104:     10.2600:     10.9334:     -0.6734:      0.0000:    YES   
*:          11422:COC1=C(OC(C)=O)C=CC(=C1)CC(O)=O                                                                                                                                                                                                      :      6.4975:     10.5020:     11.0297:     -0.5277:      0.0000:    YES   
*:          11424:CC(=O)OCCOC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                         :      6.1604:      8.9320:     10.6570:     -1.7250:      0.0000:    YES   
*:          11425:COC1=CC=C(C=C1)[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                   :      7.4199:     13.5880:     12.0494:      1.5386:      0.0000:    YES   
*:          11427:COC1=CC(=CC(=C1OC)OC(C)=O)C(O)=O                                                                                                                                                                                                     :      7.2262:     11.3400:     11.8353:     -0.4953:      0.0000:    YES   
*:          11430:CC1=CC=C2C=CC=CC2=[N+]1C                                                                                                                                                                                                             :      8.2994:     10.7900:     13.0218:     -2.2318:      0.0000:    YES   
*:          11431:C1CN=C(C1)CC2=CC=CC=C2                                                                                                                                                                                                               :      1.6513:      3.3940:      5.6721:     -2.2781:      0.0000:    YES   
*:          11435:COC1=CC=C(C=C1)C(C)(C)C#N                                                                                                                                                                                                            :      2.5536:      6.5900:      6.6696:     -0.0796:      0.0001:    YES   
*:          11439:CC(=CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                                             :      2.4852:      6.2670:      6.5940:     -0.3270:      0.0001:    YES   
*:          11441:O=C1CCCC[CH]1C2=CC=NC=C2                                                                                                                                                                                                             :      1.6198:      8.2680:      5.6373:      2.6307:      0.0000:    YES   
*:          11442:O=C1CCCN1CC2=CC=CC=C2                                                                                                                                                                                                                :      2.5590:      8.5930:      6.6756:      1.9174:      0.0000:    YES   
*:          11443:CCC1=CC(=C(OC)C=C1)CC#N                                                                                                                                                                                                              :      3.5014:      6.6700:      7.7174:     -1.0474:      0.0001:    YES   
*:          11449:O[CH]1CCN(CC2=CC=CC=C2)C1=O                                                                                                                                                                                                          :      4.5155:      9.4010:      8.8386:      0.5624:      0.0000:    YES   
*:          11453:CN(C)C1=CC=C(C=CC(O)=O)C=C1                                                                                                                                                                                                          :      6.1096:      9.6860:     10.6009:     -0.9149:      0.0000:    YES   
*:          11455:C[C]1(CO)COC(=N1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.7511:      9.8860:      6.8879:      2.9981:      0.0001:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                                                        :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11461:CC(=C)COC(=O)NC1=CC=CC=C1                                                                                                                                                                                                            :      4.3052:      7.3480:      8.6060:     -1.2580:      0.0000:    YES   
*:          11466:N[C]1(CCCC2=C1C=CC=C2)C(O)=O                                                                                                                                                                                                         :      4.2864:     10.1090:      8.5853:      1.5237:      0.0001:    YES   
*:          11468:CC=CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                            :      3.8525:      7.5990:      8.1056:     -0.5066:      0.0000:    YES   
*:          11470:CCOC(=O)C=CC1=CC=CC(=C1)N                                                                                                                                                                                                            :      3.7832:      8.7120:      8.0289:      0.6831:      0.0000:    YES   
*:          11472:O=C1OCCN1CCC2=CC=CC=C2                                                                                                                                                                                                               :      3.3058:      8.0450:      7.5012:      0.5438:      0.0000:    YES   
*:          11475:C[CH](NC(=S)SCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      4.8900:      9.0730:      9.2525:     -0.1795:      0.0001:    YES   
*:          11479:COC1=C(NC(=O)CC(C)=O)C=CC=C1                                                                                                                                                                                                         :      5.2025:     12.6090:      9.5981:      3.0109:      0.0000:    YES   
*:          11480:COC1=CC=C2C(=O)[CH](N)CC2=C1OC                                                                                                                                                                                                       :      5.7150:     10.4650:     10.1646:      0.3004:      0.0000:    YES   
*:          11481:OC(=O)CCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                                           :      5.4337:     13.0920:      9.8536:      3.2384:      0.0000:    YES   
*:          11492:OC1=C(C=CC=C1)C(=O)N2CCOCC2                                                                                                                                                                                                          :      4.7771:     11.0190:      9.1277:      1.8913:      0.0000:    YES   
*:          11497:NCC(=O)C1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                                         :      6.4858:     12.6600:     11.0167:      1.6433:      0.0000:    YES   
*:          11507:CC(=O)N[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      6.3569:     12.4080:     10.8742:      1.5338:      0.0000:    YES   
*:          11509:COC1=CC=C(NC(C)=CC(O)=O)C=C1                                                                                                                                                                                                         :      6.7870:     11.4980:     11.3498:      0.1482:      0.0000:    YES   
*:          11517:CC(=O)OCCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                                          :      6.8263:     10.1610:     11.3932:     -1.2322:      0.0000:    YES   
*:          11522:CC(=O)OC1=CC=C(C[CH](N)C(O)=O)C=C1                                                                                                                                                                                                   :      8.1557:     11.8390:     12.8629:     -1.0239:      0.0000:    YES   
*:          11523:COC1=CC(=CC=C1O)C=C(C)C[N+]([O-])=O                                                                                                                                                                                                  :      3.3786:     10.6220:      7.5816:      3.0404:      0.0000:    YES   
*:          11528:OC(=O)CCNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                          :      7.3646:     13.1590:     11.9883:      1.1707:      0.0000:    YES   
*:          11529:CC(C)OC(=O)NC1=CC(=CC=C1)C(O)=O                                                                                                                                                                                                      :      8.4546:     12.1110:     13.1933:     -1.0823:      0.0000:    YES   
*:          11530:CC(C)COC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                :      2.8321:      6.4950:      6.9775:     -0.4825:      0.0000:    YES   
*:          11531:CCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                  :      2.9776:      6.4950:      7.1384:     -0.6434:      0.0000:    YES   
*:          11540:CCOC(=O)C1=C(NC=C1CCC(O)=O)C(O)=O                                                                                                                                                                                                    :     10.8705:     16.7700:     15.8642:      0.9058:      0.0000:    YES   
*:          11541:OC(=O)C[CH](NS(=O)(=O)CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                            :      7.8330:     15.2600:     12.5062:      2.7538:      0.0001:    YES   
*:          11553:CN(CCC#N)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                           :      8.4225:     12.2720:     13.1578:     -0.8858:      0.0001:    YES   
*:          11559:CCC[C]1(C)[CH](C#N)C(=O)NC(=O)[CH]1C#N                                                                                                                                                                                               :      8.0901:     13.7450:     12.7904:      0.9546:      0.0001:    YES   
*:          11560:CC(C)[C]1(NC(=O)NC1=O)C2=CC=CC=N2                                                                                                                                                                                                    :      8.0919:     12.4110:     12.7924:     -0.3814:      0.0001:    YES   
*:          11571:C[CH](NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)S(O)(=O)=O                                                                                                                                                                                   :     14.9378:     16.8660:     20.3608:     -3.4948:      0.0001:    YES   
*:          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   
*:          11574:CC(CCC(O)=O)=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                    :      8.4161:     13.1110:     13.1508:     -0.0398:      0.0001:    YES   
*:          11575:COC1=C(C=C(C(=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                      :      5.0623:     10.2960:      9.4431:      0.8529:      0.0001:    YES   
*:          11578:CNC1=NC(=NC(=N1)NC)C2=CC=CC=C2                                                                                                                                                                                                       :      9.4822:      9.7030:     14.3294:     -4.6264:      0.0001:    YES   
*:          11579:NC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                                     :      8.3836:     11.6220:     13.1148:     -1.4928:      0.0001:    YES   
*:          11580:C=CCN(CC=C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                                         :      8.2287:     11.2720:     12.9436:     -1.6716:      0.0001:    YES   
*:          11589:COC(=O)NN=CC1=CC=CC(=N1)C=NNC(=O)OC                                                                                                                                                                                                  :     11.1009:     13.5510:     16.1190:     -2.5680:      0.0001:    YES   
*:          11590:NNC(=O)C1=C(N(CC2=CC=CC=C2)N=N1)C(=O)NN                                                                                                                                                                                              :     14.0080:     19.9170:     19.3328:      0.5842:      0.0001:    YES   
*:          11591:C[CH]1C[CH](C)C2=C1C=CC=C2                                                                                                                                                                                                           :     -0.1905:      2.1690:      3.6358:     -1.4668:      0.0000:    YES   
*:          11593:CN(C)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                              :      6.0909:      9.3140:     10.5802:     -1.2662:      0.0000:    YES   
*:          11596:CCCC1=NC2=CC(=CC=C2N1)C                                                                                                                                                                                                              :      3.6048:      6.1040:      7.8318:     -1.7278:      0.0000:    YES   
*:          11598:CC(C)(C)C1=NC2=CC=CC=C2N1                                                                                                                                                                                                            :      3.1216:      6.0240:      7.2976:     -1.2736:      0.0000:    YES   
*:          11600:CCCCN(C#N)C1=CC=CC=C1                                                                                                                                                                                                                :      4.6113:      3.0560:      8.9444:     -5.8884:      0.0001:    YES   
*:          11601:CCC1=NC2=CC(=C(C)C=C2N1)C                                                                                                                                                                                                            :      3.5464:      6.1840:      7.7671:     -1.5831:      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   
*:          11607:C[CH]1[CH](OC(=N)N1C)C2=CC=CC=C2                                                                                                                                                                                                     :      4.2197:      9.2180:      8.5116:      0.7064:      0.0001:    YES   
*:          11611:S=C(CC1=CN=CC=C1)N2CCOCC2                                                                                                                                                                                                            :      2.8757:     10.6480:      7.0257:      3.6223:      0.0001:    YES   
*:          11613:CC(=O)C(CCC#N)(CCC#N)C(C)=O                                                                                                                                                                                                          :      5.3326:     13.7500:      9.7419:      4.0081:      0.0001:    YES   
*:          11615:CCNC(=O)C1=C(NC(C)=O)C=CC=C1                                                                                                                                                                                                         :      7.5252:     10.9320:     12.1658:     -1.2338:      0.0000:    YES   
*:          11617:[O-][N+](=O)C1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                                    :      3.9809:      6.4570:      8.2475:     -1.7905:      0.0000:    YES   
*:          11625:CC(C)C1=CC=C(C=C1)C=NNC(O)=O                                                                                                                                                                                                         :      6.1903:     10.2850:     10.6901:     -0.4051:      0.0000:    YES   
*:          11630:CC1(C(=O)NC(=S)NC1=O)C2=CCCCC2                                                                                                                                                                                                       :      6.3985:      8.5360:     10.9203:     -2.3843:      0.0001:    YES   
*:          11652:COC1=C(NC(=O)NC(=O)[CH](C)O)C=CC=C1                                                                                                                                                                                                  :     10.2664:     12.1370:     15.1963:     -3.0593:      0.0000:    YES   
*:          11669:OC1=C2N=CN(C3CCCCC3)C2=NC=N1                                                                                                                                                                                                         :      7.0930:     12.0960:     11.6881:      0.4079:      0.0001:    YES   
*:          11675:O[CH]1CCCC[CH]1N2C=NC3=C(S)N=CN=C23                                                                                                                                                                                                  :      6.2733:     11.9750:     10.7819:      1.1931:      0.0001:    YES   
*:          11678:O[CH]1CCCC[CH]1N2C=NC3=C(O)N=CN=C23                                                                                                                                                                                                  :      8.8088:     16.5330:     13.5850:      2.9480:      0.0001:    YES   
*:          11683:CCN1C[CH](O)C2=CC(=NNC(N)=O)C(=O)C=C12                                                                                                                                                                                               :     12.0963:     18.8010:     17.2193:      1.5817:      0.0001:    YES   
*:          11689:O=C1N[CH](CCS(=O)(=O)NNC2=CC=CC=C2)C(=O)N1                                                                                                                                                                                           :     12.3858:     15.7380:     17.5394:     -1.8014:      0.0001:    YES   
*:          11690:CSC1=NC=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1                                                                                                                                                                                     :     13.9836:     18.4470:     19.3059:     -0.8589:      0.0002:    YES   
*:          11694:COC1=NC=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1                                                                                                                                                                                     :     13.5298:     18.7700:     18.8041:     -0.0341:      0.0002:    YES   
*:          11699:NNC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                                    :     10.1227:     14.0000:     15.0375:     -1.0375:      0.0001:    YES   
*:          11702:CC1=CC(=C(C)C=C1)OCC=C                                                                                                                                                                                                               :      1.9209:      3.2920:      5.9701:     -2.6781:      0.0000:    YES   
*:          11704:CCC(=CCO)C1=CC=CC=C1                                                                                                                                                                                                                 :      1.4690:      6.4830:      5.4705:      1.0125:      0.0000:    YES   
*:          11709:CC(=C)COC1=CC=C(C)C=C1                                                                                                                                                                                                               :      0.4355:      3.1400:      4.3280:     -1.1880:      0.0000:    YES   
*:          11711:COC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                                :      0.9392:      3.5200:      4.8848:     -1.3648:      0.0000:    YES   
*:          11722:C[CH]1CO[C](C)(O1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.1956:      5.4990:      7.3793:     -1.8803:      0.0001:    YES   
*:          11725:CC(C)COC(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      1.3914:      4.0900:      5.3847:     -1.2947:      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   
*:          11735:CC[CH](C)OC(=O)C1=CC=CC=C1                                                                                                                                                                                                           :      2.2282:      4.0900:      6.3098:     -2.2198:      0.0000:    YES   
*:          11737:COC1=CC=C(C[CH](C)C=O)C=C1                                                                                                                                                                                                           :      1.1661:      6.2430:      5.1356:      1.1074:      0.0000:    YES   
*:          11738:C1COC(CCC2=CC=CC=C2)O1                                                                                                                                                                                                               :      2.3956:      5.4990:      6.4949:     -0.9959:      0.0000:    YES   
*:          11740:C1CO[CH](C1)COC2=CC=CC=C2                                                                                                                                                                                                            :      2.2086:      6.3150:      6.2882:      0.0268:      0.0000:    YES   
*:          11743:C1COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                                               :      2.2391:      5.4990:      6.3219:     -0.8229:      0.0000:    YES   
*:          11747:O=CCCCOCC1=CC=CC=C1                                                                                                                                                                                                                  :      0.6189:      6.9470:      4.5307:      2.4163:      0.0000:    YES   
*:          11749:CC[CH](CC(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      3.2032:      6.9870:      7.3877:     -0.4007:      0.0000:    YES   
*:          11754:CCC[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      3.2032:      6.9870:      7.3877:     -0.4007:      0.0000:    YES   
*:          11763:COC(=O)[CH](C)CSC1=CC=CC=C1                                                                                                                                                                                                          :      2.4701:      6.1810:      6.5772:     -0.3962:      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   
*:          11768:CCCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                             :      3.9317:      4.9750:      8.1931:     -3.2181:      0.0000:    YES   
*:          11776:CCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                          :      3.9662:      5.4100:      8.2313:     -2.8213:      0.0000:    YES   
*:          11779:CCC(=O)OCCOC1=CC=CC=C1                                                                                                                                                                                                               :      3.0152:      5.8730:      7.1799:     -1.3069:      0.0000:    YES   
*:          11780:CCOC(=O)C1=CC=CC(=C1)OCC                                                                                                                                                                                                             :      3.5541:      5.4410:      7.7757:     -2.3347:      0.0000:    YES   
*:          11787:COC1=C(O)C=CC(=C1)CCC(C)=O                                                                                                                                                                                                           :      3.6684:     10.4850:      7.9020:      2.5830:      0.0000:    YES   
*:          11790:COC1=C(OC)C=C(CC(C)=O)C=C1                                                                                                                                                                                                           :      2.8982:      7.8540:      7.0506:      0.8034:      0.0000:    YES   
*:          11795:COC1=CC=C2[CH](C)COC2=C1OC                                                                                                                                                                                                           :      2.5432:      6.1430:      6.6581:     -0.5151:      0.0000:    YES   
*:          11800:COCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                             :      1.9817:      6.2250:      6.0373:      0.1877:      0.0000:    YES   
*:          11822:COC1=C(OC[CH]2CO2)C(=CC=C1)OC                                                                                                                                                                                                        :      5.3807:      8.6160:      9.7951:     -1.1791:      0.0000:    YES   
*:          11827:CCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                            :      3.5470:      6.3750:      7.7679:     -1.3929:      0.0000:    YES   
*:          11832:CCCOC(=O)[CH](CC1=CC=CS1)C(O)=O                                                                                                                                                                                                      :      5.5250:      9.8730:      9.9545:     -0.0815:      0.0001:    YES   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                                                                         :      5.6630:      7.2270:     10.1072:     -2.8802:      0.0000:    YES   
*:          11837:COC1=CC(=O)C=C(OC)C1(O)CC(C)=O                                                                                                                                                                                                       :      6.1311:     14.4990:     10.6246:      3.8744:      0.0000:    YES   
*:          11838:CCOC(=O)[CH]1C[CH](C(=O)OCC)C(=O)C1=O                                                                                                                                                                                                :      5.3132:     11.9390:      9.7204:      2.2186:      0.0000:    YES   
*:          11845:C1CCC(C1)CC2=CC=CN=C2                                                                                                                                                                                                                :      1.3720:      4.8510:      5.3633:     -0.5123:      0.0000:    YES   
*:          11850:CCCC(=O)N(C)C1=CC=CC=C1                                                                                                                                                                                                              :      2.9829:      6.6520:      7.1442:     -0.4922:      0.0000:    YES   
*:          11854:CCCC(=O)NC1=CC=C(C)C=C1                                                                                                                                                                                                              :      3.3485:      7.9210:      7.5483:      0.3727:      0.0000:    YES   
*:          11860:CC(C)(C)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                            :      3.4627:      7.8420:      7.6747:      0.1673:      0.0000:    YES   
*:          11863:CC1=CC=C(C=C1)N2CC[CH](O)C2                                                                                                                                                                                                          :      4.5036:      8.5700:      8.8254:     -0.2554:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                                          :      4.5907:      8.5700:      8.9217:     -0.3517:      0.0000:    YES   
*:          11865:CC[CH](C)N=CC1=C(O)C=CC=C1                                                                                                                                                                                                           :      2.9756:      7.0210:      7.1362:     -0.1152:      0.0000:    YES   
*:          11869:CNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                            :      4.1659:      8.0240:      8.4520:     -0.4280:      0.0000:    YES   
*:          11875:C[CH]1CNC[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                         :      4.5495:      7.9140:      8.8762:     -0.9622:      0.0000:    YES   
*:          11881:CC(C)C(=O)[CH](C)C1=CC=CC=N1                                                                                                                                                                                                         :      1.0270:      7.9140:      4.9819:      2.9321:      0.0000:    YES   
*:          11882:C[C](O)(CCC1=CC=CC=N1)C=C                                                                                                                                                                                                            :      2.9726:      9.0580:      7.1328:      1.9252:      0.0000:    YES   
*:          11884:C[CH](CCC1=CC=CC=N1)C(C)=O                                                                                                                                                                                                           :      0.6208:      7.9140:      4.5328:      3.3812:      0.0000:    YES   
*:          11887:CC(C)(C)OC(=S)NC1=CC=CC=C1                                                                                                                                                                                                           :      2.6711:      5.8360:      6.7995:     -0.9635:      0.0000:    YES   
*:          11894:CCCC(=O)NC1=CC=C(OC)C=C1                                                                                                                                                                                                             :      4.9138:      9.1920:      9.2789:     -0.0869:      0.0000:    YES   
*:          11895:CN(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                        :      5.6921:     10.5360:     10.1394:      0.3966:      0.0000:    YES   
*:          11896:CCOC(=O)C(C#N)=C1CCCCC1                                                                                                                                                                                                              :      3.1811:      6.1590:      7.3633:     -1.2043:      0.0001:    YES   
*:          11900:OC1=C(CN2CCOCC2)C=CC=C1                                                                                                                                                                                                              :      3.7712:     11.6780:      8.0157:      3.6623:      0.0000:    YES   
*:          11903:COC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                                              :      5.0041:      8.6400:      9.3787:     -0.7387:      0.0000:    YES   
*:          11905:CC1=C(C)C=C(NC(=O)CCO)C=C1                                                                                                                                                                                                           :      4.8553:     12.4380:      9.2142:      3.2238:      0.0000:    YES   
*:          11910:CN(C)C(=O)OC1=C(C)C=C(C)C=C1                                                                                                                                                                                                         :      4.7969:      7.0660:      9.1496:     -2.0836:      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   
*:          11913:CC1=CC(=C(C[CH](N)C(O)=O)C=C1)C                                                                                                                                                                                                      :      5.8656:      9.8330:     10.3311:     -0.4981:      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   
*:          11924:COC1=CC=C(C=C1)C=NCCCO                                                                                                                                                                                                               :      2.8612:      8.8270:      7.0096:      1.8174:      0.0000:    YES   
*:          11930:C[CH]1CC2=C(C=C(O)C(=C2)O)C=[N+]1C                                                                                                                                                                                                   :     12.4652:     19.7030:     17.6272:      2.0758:      0.0000:    YES   
*:          11934:CCCCNC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                             :      5.9624:      9.7060:     10.4381:     -0.7321:      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   
*:          11939:COC1=CC=C(C=C1)[CH](C)CC(N)=O                                                                                                                                                                                                        :      3.2574:     10.0260:      7.4476:      2.5784:      0.0000:    YES   
*:          11941:O=S(=O)(N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.2757:      5.6780:      6.3623:     -0.6843:      0.0001:    YES   
*:          11942:N[CH](CCSCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                         :      5.4705:     11.7670:      9.8943:      1.8727:      0.0000:    YES   
*:          11945:C[CH](O)C(=O)N(CCO)C1=CC=CC=C1                                                                                                                                                                                                       :      6.8919:      8.8960:     11.4658:     -2.5698:      0.0000:    YES   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                        :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11949:C[CH](COC1=C(C)C=CC=C1)OC(N)=O                                                                                                                                                                                                       :      4.6500:      9.4780:      8.9872:      0.4908:      0.0000:    YES   
*:          11951:CCOC(=O)[CH](N)CC1=CC=C(O)C=C1                                                                                                                                                                                                       :      6.0897:     11.2730:     10.5788:      0.6942:      0.0000:    YES   
*:          11958:COC1=C(OC)C=C(CCNC=O)C=C1                                                                                                                                                                                                            :      5.7825:     10.9000:     10.2393:      0.6607:      0.0000:    YES   
*:          11960:CN(C)CC1=C(O)C(=CC(=C1)C)C(O)=O                                                                                                                                                                                                      :      8.1360:     11.0670:     12.8411:     -1.7741:      0.0000:    YES   
*:          11966:CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2                                                                                                                                                                                                      :      5.4553:      7.8120:      9.8775:     -2.0655:      0.0001:    YES   
*:          11968:CCOC(=O)C1=C(C)C(=C(O)N=C1O)CC                                                                                                                                                                                                       :      6.8442:     11.8760:     11.4130:      0.4630:      0.0000:    YES   
*:          11974:CCCCN(C(S)=S)C1=CC=CC=C1                                                                                                                                                                                                             :      0.9964:      2.6720:      4.9480:     -2.2760:      0.0000:    YES   
*:          11978:CC(C)C1=CC=C(C=C1)C=NNC(N)=O                                                                                                                                                                                                         :      5.8319:      9.8150:     10.2938:     -0.4788:      0.0000:    YES   
*:          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   
*:          11993:CC(CCC(O)=O)=NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                               :      9.0989:     14.1590:     13.9056:      0.2534:      0.0001:    YES   
*:          11998:CCCN1N=NN(CC2=CC=CC=C2)C1=N                                                                                                                                                                                                          :      6.2474:     10.5560:     10.7532:     -0.1972:      0.0001:    YES   
*:          12003:CNC1=C2N=CN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                                     :      9.6461:     14.3010:     14.5105:     -0.2095:      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   
*:          12010:OCCNC1=C2N=CN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                                    :     10.4091:     18.7380:     15.3541:      3.3839:      0.0001:    YES   
*:          12012:CCSCC[CH](NC1=C2N=CNC2=NC=N1)C(O)=O                                                                                                                                                                                                  :     12.3348:     18.2430:     17.4830:      0.7600:      0.0001:    YES   
*:          12021:NC1=C2N=CN([CH]3O[CH]([CH](O)CO)[CH](O)[CH]3O)C2=NC=N1                                                                                                                                                                               :     17.3365:     23.2680:     23.0126:      0.2554:      0.0002:    YES   
*:          12024:NC1=NC=NC2=C1N=CN2[C]3(CO)O[CH](CO)[CH](O)[CH]3O                                                                                                                                                                                     :     16.8778:     23.2680:     22.5055:      0.7625:      0.0001:    YES   
*:          12028:CCC(C)(C)C1=CC=CC=C1                                                                                                                                                                                                                 :     -0.3485:      1.7330:      3.4613:     -1.7283:      0.0000:    YES   
*:          12039:NC1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                                               :      4.0406:      7.5060:      8.3135:     -0.8075:      0.0000:    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   
*:          12045:CC(C)CCON=CC1=NC=CC=C1                                                                                                                                                                                                               :      2.5881:      6.3330:      6.7077:     -0.3747:      0.0001:    YES   
*:          12049:CC(C)OC(=O)NN(C)C1=CC=CC=C1                                                                                                                                                                                                          :      6.2289:      8.4830:     10.7328:     -2.2498:      0.0000:    YES   
*:          12050:CCCNCCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12052:CCCNCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12053:CC(C)NCCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                    :      3.5254:      7.9070:      7.7440:      0.1630:      0.0000:    YES   
*:          12054:CC[CH]1[CH](COC1=O)CC2=CN=CN2C                                                                                                                                                                                                       :      5.4393:      6.5410:      9.8598:     -3.3188:      0.0000:    YES   
*:          12055:CCOC(=O)C(C#N)=C1CCN(C)CC1                                                                                                                                                                                                           :      5.6701:      9.7100:     10.1149:     -0.4049:      0.0001:    YES   
*:          12056:CC(C)(O)[CH](C(=O)NN)C1=CC=CC=C1                                                                                                                                                                                                     :      7.3527:     15.4910:     11.9752:      3.5158:      0.0000:    YES   
*:          12057:CCCCNCC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                      :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12058:CN(C)CCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                          :      6.0622:     11.0930:     10.5485:      0.5445:      0.0000:    YES   
*:          12061:CN(C)CCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                                            :      6.4862:     10.8420:     11.0172:     -0.1752:      0.0000:    YES   
*:          12062:CCC1=CC=C(CCOC(=O)NC)N=C1                                                                                                                                                                                                            :      4.7542:     10.7470:      9.1024:      1.6446:      0.0000:    YES   
*:          12063:CCN(CC)CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                    :      3.5254:      7.6880:      7.7440:     -0.0560:      0.0000:    YES   
*:          12066:CN(C)S(=O)(=O)C1=CC2=C(NCCC2)C=C1                                                                                                                                                                                                    :      8.0903:      8.9910:     12.7906:     -3.7996:      0.0001:    YES   
*:          12067:CN(C)S(=O)(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                                                      :      6.9547:      5.9510:     11.5351:     -5.5841:      0.0001:    YES   
*:          12069:CCCC1(CC(C)=C)C(=O)NC(=S)NC1=O                                                                                                                                                                                                       :      5.2160:      8.2530:      9.6129:     -1.3599:      0.0001:    YES   
*:          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   
*:          12074:CCCC1(CC=CC)C(=O)NC(=O)NC1=O                                                                                                                                                                                                         :      7.5442:     12.1300:     12.1869:     -0.0569:      0.0000:    YES   
*:          12076:CC(C)[C]1(CC=C)C(=O)NC(=O)N(C)C1=O                                                                                                                                                                                                   :      6.9083:     11.9830:     11.4838:      0.4992:      0.0000:    YES   
*:          12077:COC1=C(OC)C=C(CCNC(N)=O)C=C1                                                                                                                                                                                                         :      7.9931:     12.5230:     12.6831:     -0.1601:      0.0000:    YES   
*:          12082:CCCCN(N=O)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                    :      6.7818:      6.5290:     11.3440:     -4.8150:      0.0001:    YES   
*:          12085:NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2COCCO2                                                                                                                                                                                                 :      8.9519:     13.4570:     13.7431:     -0.2861:      0.0001:    YES   
*:          12087:CCOC(=O)N1C(=O)NC(=O)C(CC)(CC)C1=O                                                                                                                                                                                                   :      8.1970:     14.2600:     12.9085:      1.3515:      0.0000:    YES   
*:          12089:CCOC(=O)C1=CC(=CC(=C1)NS(C)(=O)=O)NS(C)(=O)=O                                                                                                                                                                                        :      7.0052:     11.6660:     11.5910:      0.0750:      0.0001:    YES   
*:          12091:CCCCNC(=S)NC1=CC=CC=C1                                                                                                                                                                                                               :      3.9630:      6.3490:      8.2277:     -1.8787:      0.0000:    YES   
*:          12092:CN(C)C(=S)SCNC1=C(C)C=CC=C1                                                                                                                                                                                                          :      4.3706:      5.4660:      8.6783:     -3.2123:      0.0001:    YES   
*:          12093:CN(C)CCOCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                           :      6.9156:     10.6180:     11.4919:     -0.8739:      0.0001:    YES   
*:          12094:CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O                                                                                                                                                                                                    :      8.6536:     10.0770:     13.4133:     -3.3363:      0.0001:    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   
*:          12102:CCCCN1C(=S)NC2=C1N(C)C(=O)N(C)C2=O                                                                                                                                                                                                   :      8.8629:      9.6930:     13.6447:     -3.9517:      0.0001:    YES   
*:          12104:CCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                   :     10.2770:     11.4280:     15.2081:     -3.7801:      0.0001:    YES   
*:          12111:CCSC1=C2N=CN(CC)C2=C(SCC)N=N1                                                                                                                                                                                                        :      6.1484:      7.9030:     10.6437:     -2.7407:      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   
*:          12124:CCC(C)(C)C1=CC=C(O)C=C1                                                                                                                                                                                                              :      2.1334:      5.7170:      6.2051:     -0.4881:      0.0000:    YES   
*:          12129:CCCCOCC1=CC=CC=C1                                                                                                                                                                                                                    :      0.1861:      3.7880:      4.0522:     -0.2642:      0.0000:    YES   
*:          12133:COC1=CC(=C(C=C1)C(C)C)C                                                                                                                                                                                                              :      0.6081:      3.1650:      4.5188:     -1.3538:      0.0000:    YES   
*:          12149:CC(C)OC1=CC=C(CCO)C=C1                                                                                                                                                                                                               :      2.6095:      7.5210:      6.7314:      0.7896:      0.0000:    YES   
*:          12150:CCC(=O)OC1(CCCCC1)C#C                                                                                                                                                                                                                :      2.2907:      4.0350:      6.3790:     -2.3440:      0.0001:    YES   
*:          12164:CC1=CC(=C(C)C=C1)OC[CH](O)CO                                                                                                                                                                                                         :      4.7483:      9.0390:      9.0960:     -0.0570:      0.0000:    YES   
*:          12179:CCOC(=O)[CH]1[CH](CC(C)C)OC(=O)C1=O                                                                                                                                                                                                  :      4.0962:      8.5200:      8.3750:      0.1450:      0.0000:    YES   
*:          12181:CCOC=C(C(=O)OCC)C(=O)C(=O)OCC                                                                                                                                                                                                        :      6.2315:      9.9210:     10.7356:     -0.8146:      0.0000:    YES   
*:          12183:COC(=O)C1OCC2(CO1)COC(OC2)C(=O)OC                                                                                                                                                                                                    :      7.9696:     12.1710:     12.6571:     -0.4861:      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   
*:          12185:CCCCCC1=NC(=CC=C1)C                                                                                                                                                                                                                  :      1.3157:      4.5730:      5.3010:     -0.7280:      0.0000:    YES   
*:          12186:C[N+](C)(C)C=CC1=CC=CC=C1                                                                                                                                                                                                            :      6.4502:     13.6840:     10.9774:      2.7066:      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   
*:          12201:CCCCCCC1=CC=CN=C1                                                                                                                                                                                                                    :      0.7767:      4.4930:      4.7051:     -0.2121:      0.0000:    YES   
*:          12202:CCC[CH](C)CC1=CC=CN=C1                                                                                                                                                                                                               :      0.5800:      4.4930:      4.4877:      0.0053:      0.0000:    YES   
*:          12205:CC(C)(C)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                                         :      7.4347:     12.6250:     12.0658:      0.5592:      0.0000:    YES   
*:          12223:C[CH](O)CN(C)CC1=CC=CC=C1                                                                                                                                                                                                            :      4.4284:      9.7210:      8.7422:      0.9788:      0.0000:    YES   
*:          12231:CCN(CC)S(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                       :      4.7313:      5.4020:      9.0771:     -3.6751:      0.0000:    YES   
*:          12233:COC1=CC(=CC(=C1)CNCCO)OC                                                                                                                                                                                                             :      6.7973:     12.6420:     11.3612:      1.2808:      0.0000:    YES   
*:          12238:C[N+](C)(C)CC(=O)C1=CC(=C(O)C=C1)O                                                                                                                                                                                                   :     12.1936:     23.1200:     17.3269:      5.7931:      0.0000:    YES   
*:          12245:CCOC(=O)[CH]1CN(CC(C)C)C(=O)C1=O                                                                                                                                                                                                     :      5.1112:     12.1550:      9.4971:      2.6579:      0.0000:    YES   
*:          12254:CCCCCCSC1=NC=CC=C1                                                                                                                                                                                                                   :      1.8208:      4.4810:      5.8595:     -1.3785:      0.0000:    YES   
*:          12255:CCCCNC1=CC=C(C=C1)C(=O)NN                                                                                                                                                                                                            :      7.4786:     13.7750:     12.1143:      1.6607:      0.0000:    YES   
*:          12256:CC1=C(CN2CCCCC2)C(=NC(=N1)S)O                                                                                                                                                                                                        :      6.1591:     12.1460:     10.6556:      1.4904:      0.0001:    YES   
*:          12263:CCCCNC1=C2N=CN(CC)C2=NC=N1                                                                                                                                                                                                           :      7.9167:     10.9910:     12.5986:     -1.6076:      0.0001:    YES   
*:          12265:CCCCCNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                                           :      7.6702:     11.0000:     12.3261:     -1.3261:      0.0001:    YES   
*:          12268:CCCCCN(C)C1=C2C=NNC2=NC=N1                                                                                                                                                                                                           :      7.6702:     11.0160:     12.3261:     -1.3101:      0.0001:    YES   
*:          12269:CCCNC1=NC=C2N=CN(CCC)C2=N1                                                                                                                                                                                                           :      7.9167:      7.4410:     12.5986:     -5.1576:      0.0001:    YES   
*:          12270:CC[CH](C)N1N=CC2=C1N=CN=C2N(C)C                                                                                                                                                                                                      :      5.6320:      9.8100:     10.0728:     -0.2628:      0.0001:    YES   
*:          12275:CC(C)NC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                 :     12.1757:     13.3110:     17.3071:     -3.9961:      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   
*:          12284:CCCCNCCC1=CC=CN=C1                                                                                                                                                                                                                   :      3.6896:      8.2630:      7.9255:      0.3375:      0.0000:    YES   
*:          12298:CN(C)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                                              :      5.1640:     10.6230:      9.5555:      1.0675:      0.0000:    YES   
*:          12302:CCCC[CH]1CCC[C]12NC(=O)NC2=O                                                                                                                                                                                                         :      5.6538:      8.1750:     10.0970:     -1.9220:      0.0001:    YES   
*:          12312:OC(=O)CCC[CH]1CC[CH]2NC(=O)N[CH]2C1                                                                                                                                                                                                  :      6.0128:     13.7330:     10.4939:      3.2391:      0.0001:    YES   
*:          12324:CCOC(=O)C[CH](NC(=O)N1CC1)C(=O)OCC                                                                                                                                                                                                   :      8.9169:     12.3460:     13.7044:     -1.3584:      0.0000:    YES   
*:          12328:CCN(CC)C1=C2CCCC2=NC(=N1)N                                                                                                                                                                                                           :      6.5249:      7.1360:     11.0600:     -3.9240:      0.0001:    YES   
*:          12329:CN(C)CCN(NC(N)=O)C1=CC=CC=C1                                                                                                                                                                                                         :     10.5667:     13.9470:     15.5284:     -1.5814:      0.0000:    YES   
*:          12332:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CS4                                                                                                                                                                                                    :     15.0094:     10.2870:     20.4399:    -10.1529:      0.0002:    YES   
*:          12333:CC(=C)CN(CC(C)=C)C1=NC(=NC(=N1)N)N                                                                                                                                                                                                   :      9.5769:     10.4440:     14.4341:     -3.9901:      0.0001:    YES   
*:          12337:CCN(CC)CCN1N=CC2=C1N=CN=C2N                                                                                                                                                                                                          :      8.0748:     14.7670:     12.7735:      1.9935:      0.0001:    YES   
*:          12341:CC1(C)[CH]2CC=C(CCO)[CH]1C2                                                                                                                                                                                                          :      0.9079:      5.0340:      4.8502:      0.1838:      0.0000:    YES   
*:          12348:CC1(C)[CH]2CC[CH](CC(O)=O)[CH]1C2                                                                                                                                                                                                    :      2.7292:      5.8660:      6.8637:     -0.9977:      0.0000:    YES   
*:          12351:CC(C)=CCCC(C)=CCOC=O                                                                                                                                                                                                                 :      0.1374:      2.4800:      3.9984:     -1.5184:      0.0000:    YES   
*:          12356:CC1=C[C](C)(CCC1)CCC(O)=O                                                                                                                                                                                                            :      2.3464:      5.4930:      6.4405:     -0.9475:      0.0000:    YES   
*:          12357:CC(C)=C[CH]1[CH](COC=O)C1(C)C                                                                                                                                                                                                        :      0.8482:      2.8510:      4.7842:     -1.9332:      0.0000:    YES   
*:          12358:C=CCCC(OCC=C)OCC=C                                                                                                                                                                                                                   :      2.4084:      3.6950:      6.5091:     -2.8141:      0.0000:    YES   
*:          12368:CCOC(=O)[CH]1CCCCCCC1=O                                                                                                                                                                                                              :      1.4170:      6.5450:      5.4130:      1.1320:      0.0000:    YES   
*:          12372:C[CH]1CC=C(O)C12OCC(C)(C)CO2                                                                                                                                                                                                         :      3.6903:      7.6160:      7.9263:     -0.3103:      0.0001:    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   
*:          12386:COC(=O)CCC(CCC(=O)OC)C(=O)OC                                                                                                                                                                                                         :      5.9522:      8.5100:     10.4269:     -1.9169:      0.0000:    YES   
*:          12387:CC(=O)OCCC[CH](COC(C)=O)OC(C)=O                                                                                                                                                                                                      :      5.0117:      8.5100:      9.3872:     -0.8772:      0.0000:    YES   
*:          12388:COCCOC(=O)CC(=C)C(=O)OCCOC                                                                                                                                                                                                           :      4.6702:     10.0790:      9.0095:      1.0695:      0.0000:    YES   
*:          12398:CCCC1(CCC)CC(=O)NC(=O)C1                                                                                                                                                                                                             :      3.6142:      6.7350:      7.8422:     -1.1072:      0.0000:    YES   
*:          12411:NC1=CC=CC(=N1)N[CH]([CH](O)[CH](O)[CH](O)[CH](O)CO)S(O)(=O)=O                                                                                                                                                                        :     20.3246:     25.3800:     26.3160:     -0.9360:      0.0001:    YES   
*:          12415:CCCCNC(=S)NC1=C(N)N(C)C(=O)N(C)C1=O                                                                                                                                                                                                  :     12.1418:     13.5420:     17.2696:     -3.7276:      0.0001:    YES   
*:          12421:CN(N=O)[C]1(C)[CH]2CC[CH](C2)C1(C)C                                                                                                                                                                                                  :      3.7935:      5.2910:      8.0403:     -2.7493:      0.0001:    YES   
*:          12425:CCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                            :      5.7425:      7.8210:     10.1950:     -2.3740:      0.0000:    YES   
*:          12427:CCCCC[C]1(CCC)NC(=O)NC1=O                                                                                                                                                                                                            :      5.7425:      7.8210:     10.1950:     -2.3740:      0.0000:    YES   
*:          12428:CCC[C]1(CCC(C)C)NC(=O)NC1=O                                                                                                                                                                                                          :      5.6840:      7.8210:     10.1303:     -2.3093:      0.0000:    YES   
*:          12432:CC(=O)N(CCCN1CCOCC1)C(C)=O                                                                                                                                                                                                           :      5.4237:     12.1220:      9.8426:      2.2794:      0.0000:    YES   
*:          12434:CCOC(=O)N1CCN([CH](C)C1)C(=O)OCC                                                                                                                                                                                                     :      7.7674:      8.9710:     12.4336:     -3.4626:      0.0000:    YES   
*:          12436:CCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                                      :      9.1930:     11.0110:     14.0096:     -2.9986:      0.0000:    YES   
*:          12438:CC1(C)NC(=N)SC2(C)CCC1CC2                                                                                                                                                                                                            :      3.4296:      8.0000:      7.6381:      0.3619:      0.0000:    YES   
*:          12440:C1CCC(CC1)CCCCC2=NN=NN2                                                                                                                                                                                                              :      3.0927:      5.4190:      7.2656:     -1.8466:      0.0000:    YES   
*:          12443:CO[CH]1C[CH]2CC[C]1(C)C2(C)C                                                                                                                                                                                                         :     -0.0075:      2.6680:      3.8382:     -1.1702:      0.0000:    YES   
*:          12451:CC(C)CC(C)=CCCC(C)=O                                                                                                                                                                                                                 :     -0.7906:      3.3050:      2.9724:      0.3326:      0.0000:    YES   
*:          12458:OC(=O)CCCCC1CCCCC1                                                                                                                                                                                                                   :      0.5193:      5.5100:      4.4206:      1.0894:      0.0000:    YES   
*:          12462:C[CH]1C[CH](C)OC2(CCCCC2)O1                                                                                                                                                                                                          :      2.1375:      4.0230:      6.2096:     -2.1866:      0.0000:    YES   
*:          12472:CCC[CH](C)C(=O)OC1CCCC1                                                                                                                                                                                                              :      1.1250:      3.1270:      5.0902:     -1.9632:      0.0000:    YES   
*:          12480:CC(C)(C)C1CCC(CC1)OC=O                                                                                                                                                                                                               :      0.9983:      2.8660:      4.9502:     -2.0842:      0.0000:    YES   
*:          12481:CC1CCC(CC1)OC(=O)C(C)C                                                                                                                                                                                                               :      1.7150:      3.1270:      5.7425:     -2.6155:      0.0000:    YES   
*:          12486:CCCCCCCC(=O)OCC=C                                                                                                                                                                                                                    :      1.6068:      2.9000:      5.6229:     -2.7229:      0.0000:    YES   
*:          12492:CCCCCCCC(=O)CC(C)=O                                                                                                                                                                                                                  :      0.2236:      6.7380:      4.0938:      2.6442:      0.0000:    YES   
*:          12493:C[CH](CCOC=O)CCC=C(C)C                                                                                                                                                                                                               :      0.3480:      2.4960:      4.2312:     -1.7352:      0.0000:    YES   
*:          12502:CCCCCCCOC(=O)CC(C)=O                                                                                                                                                                                                                 :      0.8140:      6.1900:      4.7464:      1.4436:      0.0000:    YES   
*:          12503:OCCCC[CH]1COC2(CCCC2)O1                                                                                                                                                                                                              :      2.1222:      8.4600:      6.1927:      2.2673:      0.0000:    YES   
*:          12504:CCOC[CH]1COC2(CCCCC2)O1                                                                                                                                                                                                              :      1.9495:      6.0780:      6.0018:      0.0762:      0.0000:    YES   
*:          12506:CCCCCC(C)(CC(O)=O)CC(O)=O                                                                                                                                                                                                            :      5.3601:     10.4060:      9.7723:      0.6337:      0.0000:    YES   
*:          12507:CCCCC(CC)(CC(O)=O)CC(O)=O                                                                                                                                                                                                            :      5.3601:     10.4060:      9.7723:      0.6337:      0.0000:    YES   
*:          12509:CCOC(=O)C(C(=O)OCC)C(C)(C)C                                                                                                                                                                                                          :      3.1789:      5.6400:      7.3609:     -1.7209:      0.0000:    YES   
*:          12511:CCOC(=O)CC1(C)OCC(C)(C)CO1                                                                                                                                                                                                           :      2.7614:      6.5360:      6.8993:     -0.3633:      0.0000:    YES   
*:          12514:CCOC(=O)CCCCCC(=O)OCC                                                                                                                                                                                                                :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12517:CCCCOC(=O)CC(=O)OCCCC                                                                                                                                                                                                                :      3.1816:      5.6400:      7.3639:     -1.7239:      0.0000:    YES   
*:          12518:CCCCCC[CH](C)C(C(O)=O)C(O)=O                                                                                                                                                                                                         :      5.0492:     10.4060:      9.4286:      0.9774:      0.0000:    YES   
*:          12535:CC(C)C(C#N)(C(C)C)C(C)C                                                                                                                                                                                                              :      0.9054:      3.4080:      4.8475:     -1.4395:      0.0001:    YES   
*:          12538:CCC#CCN(C(C)C)C(C)C                                                                                                                                                                                                                  :      1.2825:      4.6580:      5.2643:     -0.6063:      0.0001:    YES   
*:          12539:CCCN(CCC)CC#CCC                                                                                                                                                                                                                      :      1.3994:      4.6580:      5.3936:     -0.7356:      0.0001:    YES   
*:          12540:CCCCN(CCCC)CC#C                                                                                                                                                                                                                      :      1.3994:      4.3610:      5.3936:     -1.0326:      0.0001:    YES   
*:          12542:CCN(CC)C(=O)C1CCCCC1                                                                                                                                                                                                                 :      2.2452:      6.7620:      6.3287:      0.4333:      0.0000:    YES   
*:          12543:CC(C)(C)CC(C)(C)NC(=O)C=C                                                                                                                                                                                                            :      2.7005:      7.0260:      6.8320:      0.1940:      0.0000:    YES   
*:          12544:OCCN1CCCC12CCCCC2                                                                                                                                                                                                                    :      2.1030:      8.6020:      6.1714:      2.4306:      0.0000:    YES   
*:          12545:CN[CH]1[CH](O)[C]2(C)CC[CH]1C2(C)C                                                                                                                                                                                                   :      3.2838:      8.8210:      7.4768:      1.3442:      0.0001:    YES   
*:          12548:CC(C)N(C(C)C)C(=O)C=C(C)C                                                                                                                                                                                                            :      1.9895:      6.6640:      6.0460:      0.6180:      0.0000:    YES   
*:          12550:N[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                                             :      3.3231:      8.1970:      7.5203:      0.6767:      0.0000:    YES   
*:          12553:CCCCCOC(=O)N1CCCCC1                                                                                                                                                                                                                  :      1.9630:      6.2140:      6.0166:      0.1974:      0.0000:    YES   
*:          12555:CN(C)C[CH]1CCCCC12OCCO2                                                                                                                                                                                                              :      3.3624:      7.5730:      7.5637:      0.0093:      0.0001:    YES   
*:          12561:CCOC(=O)C(CCN(C)C)C(=O)OCC                                                                                                                                                                                                           :      5.6121:      9.1920:     10.0509:     -0.8589:      0.0000:    YES   
*:          12563:CCCC1(CCC)OC[CH](COC(N)=O)O1                                                                                                                                                                                                         :      5.6658:     10.0600:     10.1102:     -0.0502:      0.0000:    YES   
*:          12564:CCCCC[C]1(C)OC[CH](COC(N)=O)O1                                                                                                                                                                                                       :      5.4071:     10.0600:      9.8242:      0.2358:      0.0000:    YES   
*:          12567:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2CCCCC2                                                                                                                                                                                           :      9.8817:     14.5670:     14.7710:     -0.2040:      0.0001:    YES   
*:          12569:CO[CH]1O[CH](CNCCO)[CH]2OC(C)(C)O[CH]12                                                                                                                                                                                              :      8.1545:     17.2380:     12.8616:      4.3764:      0.0001:    YES   
*:          12571:CCCCCCCCCCSC#N                                                                                                                                                                                                                       :      1.4024:      3.2510:      5.3969:     -2.1459:      0.0001:    YES   
*:          12575:CC1CCC(CC1)C(C)(C)C                                                                                                                                                                                                                  :     -0.9998:     -0.0210:      2.7412:     -2.7622:      0.0000:    YES   
*:          12577:C1CCN(CC1)CN2CCCCC2                                                                                                                                                                                                                  :      3.9697:      5.2150:      8.2351:     -3.0201:      0.0000:    YES   
*:          12578:C1CC[CH](CCN2CCCC2)NC1                                                                                                                                                                                                               :      3.7238:      7.9320:      7.9633:     -0.0313:      0.0000:    YES   
*:          12582:CN(C)CC(CN(C)C)C(=O)C1CC1                                                                                                                                                                                                            :      4.6757:     10.7770:      9.0157:      1.7613:      0.0000:    YES   
*:          12592:CCCCCCC[C](C)(NC(N)=O)C(O)=O                                                                                                                                                                                                         :      7.2903:     11.9390:     11.9062:      0.0328:      0.0000:    YES   
*:          12593:CCN(CC)CCCN(CC(O)=O)CC(O)=O                                                                                                                                                                                                          :     10.2822:     14.9070:     15.2139:     -0.3069:      0.0000:    YES   
*:          12595:S=C(NCN1CCOCC1)NCN2CCOCC2                                                                                                                                                                                                            :      8.6242:     12.0560:     13.3808:     -1.3248:      0.0001:    YES   
*:          12598:CCCCCCCCCC(C)=O                                                                                                                                                                                                                      :     -1.0401:      3.3210:      2.6966:      0.6244:      0.0000:    YES   
*:          12610:CO[CH]1C[CH](C)CC[CH]1C(C)C                                                                                                                                                                                                          :     -0.8871:      2.3120:      2.8658:     -0.5538:      0.0000:    YES   
*:          12622:CCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                              :      0.6264:      3.6680:      4.5390:     -0.8710:      0.0000:    YES   
*:          12624:CCCC[CH](CC)C(=O)OCCC                                                                                                                                                                                                                :      1.1309:      2.7720:      5.0967:     -2.3247:      0.0000:    YES   
*:          12630:CCC[CH](C)C(=O)OC(CC)CC                                                                                                                                                                                                              :      1.0724:      2.7720:      5.0321:     -2.2601:      0.0000:    YES   
*:          12632:CCC(CC)OC(=O)C(CC)CC                                                                                                                                                                                                                 :      1.2106:      2.7720:      5.1849:     -2.4129:      0.0000:    YES   
*:          12640:CCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                                  :      0.0420:      3.6680:      3.8929:     -0.2249:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                                                   :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12646:CCCCC[CH](CCC)COC=O                                                                                                                                                                                                                  :     -0.6751:      2.5130:      3.1002:     -0.5872:      0.0000:    YES   
*:          12650:CCC[C]1(C)OCC(C)(C)[CH](C)O1                                                                                                                                                                                                         :      1.5996:      3.6680:      5.6149:     -1.9469:      0.0000:    YES   
*:          12652:CCCC1OCC(C)(CCC)CO1                                                                                                                                                                                                                  :      0.0420:      3.6680:      3.8929:     -0.2249:      0.0000:    YES   
*:          12653:CCCCCOC(=O)CCCCC                                                                                                                                                                                                                     :      0.3525:      2.7720:      4.2362:     -1.4642:      0.0000:    YES   
*:          12655:CCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                                                :      0.9073:      3.6680:      4.8496:     -1.1816:      0.0000:    YES   
*:          12657:CC(C)CCC[CH](C)COC(C)=O                                                                                                                                                                                                              :     -0.7049:      2.7720:      3.0672:     -0.2952:      0.0000:    YES   
*:          12659:CCCCC[C]1(C)O[CH](C)[CH](C)O1                                                                                                                                                                                                        :      2.3222:      3.6680:      6.4137:     -2.7457:      0.0000:    YES   
*:          12663:CCCC[CH](CC)COC(=O)[CH](C)O                                                                                                                                                                                                          :      1.8700:      3.5780:      5.9138:     -2.3358:      0.0000:    YES   
*:          12669:CCCCCC(=O)OCC[CH](C)OC                                                                                                                                                                                                               :      2.6962:      4.8270:      6.8272:     -2.0002:      0.0000:    YES   
*:          12672:CCCCCC[C]1(C)OC[CH](CO)O1                                                                                                                                                                                                            :      2.9364:      8.1040:      7.0928:      1.0112:      0.0000:    YES   
*:          12681:CCC(CC)C(=O)OCCOCCOC                                                                                                                                                                                                                 :      2.4497:      6.8790:      6.5548:      0.3242:      0.0000:    YES   
*:          12685:COC[CH]1O[CH](OC)[CH](OC)[CH](OC)[CH]1OC                                                                                                                                                                                             :      6.2370:     12.7850:     10.7417:      2.0433:      0.0001:    YES   
*:          12688:C1CCC[N+]2(CCC1)CCCC2                                                                                                                                                                                                                :      5.8122:     12.4290:     10.2721:      2.1569:      0.0000:    YES   
*:          12691:CCN(CC)CCC1CCCC1                                                                                                                                                                                                                     :      0.9815:      3.8100:      4.9316:     -1.1216:      0.0000:    YES   
*:          12709:CC(C)N1CCN(CCCO)C[CH]1C                                                                                                                                                                                                              :      4.3716:     11.7960:      8.6794:      3.1166:      0.0000:    YES   
*:          12714:CCN(CC)CCOC(=O)N(CC)CC                                                                                                                                                                                                               :      4.9649:      9.4090:      9.3354:      0.0736:      0.0000:    YES   
*:          12728:OCCCCCCCCCCCO                                                                                                                                                                                                                        :      0.0245:      5.7770:      3.8736:      1.9034:      0.0000:    YES   
*:          12729:CC(C)SC(C[CH](O)[CH](O)CO)SC(C)C                                                                                                                                                                                                     :      5.7975:     11.4030:     10.2558:      1.1472:      0.0001:    YES   
*:          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   
*:          12741:CCCCN(CCCC)CCCO                                                                                                                                                                                                                      :      1.7504:      7.8890:      5.7817:      2.1073:      0.0000:    YES   
*:          12763:N#CC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                             :      2.7672:      5.2940:      6.9057:     -1.6117:      0.0001:    YES   
*:          12769:CC1=C(C#N)C(=O)OC2=C1C=CC=C2                                                                                                                                                                                                         :      5.9862:      7.6140:     10.4644:     -2.8504:      0.0001:    YES   
*:          12779:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CO2                                                                                                                                                                                             :      6.4919:      7.2970:     11.0235:     -3.7265:      0.0001:    YES   
*:          12790:COC1=CC=C(C=C1)C=C(C#N)C#N                                                                                                                                                                                                           :      5.2451:      9.0900:      9.6452:     -0.5552:      0.0001:    YES   
*:          12796:CC1=CC=C2C=CC=C(C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                       :      4.1687:      8.0440:      8.4551:     -0.4111:      0.0001:    YES   
*:          12802:N#CC1(C#N)[CH]2CC[CH](C2)C1(C#N)C#N                                                                                                                                                                                                  :      8.1803:     14.6350:     12.8901:      1.7449:      0.0002:    YES   
*:          12803:OC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                      :      7.4387:     16.1320:     12.0702:      4.0618:      0.0001:    YES   
*:          12805:N1C=NC2=C(OC3=CC=CC=C3)N=CN=C12                                                                                                                                                                                                      :      7.9440:     10.4020:     12.6288:     -2.2268:      0.0001:    YES   
*:          12810:OC1=NC(=C2NC(=S)N(C3=CC=CC=C3)C2=N1)S                                                                                                                                                                                                :      8.2894:     12.6220:     13.0107:     -0.3887:      0.0001:    YES   
*:          12813:OC1=C2NC(=S)N(C3=CC=CC=C3)C2=C(O)N=N1                                                                                                                                                                                                :      9.7956:     17.1880:     14.6758:      2.5122:      0.0001:    YES   
*:          12816:OC1=NC(=C2NC(=O)N(C3=CC=CC=C3)C2=N1)O                                                                                                                                                                                                :     12.3132:     19.8180:     17.4591:      2.3589:      0.0001:    YES   
*:          12822:OC(=O)C1=C(N=C(N1)N=NC2=CC=C(C=C2)S(O)(=O)=O)C(O)=O                                                                                                                                                                                  :     16.2822:     23.7120:     21.8470:      1.8650:      0.0001:    YES   
*:          12828:SC1=C2N=C(NC3=CC=CC=C3)SC2=NC=N1                                                                                                                                                                                                     :      8.0375:     12.8270:     12.7322:      0.0948:      0.0001:    YES   
*:          12833:[O-][N+](=O)C1=C(NC2=C3N=CNC3=NC=N2)C=CC=C1                                                                                                                                                                                          :     11.5728:     14.4760:     16.6406:     -2.1646:      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   
*:          12858:OC(=O)C1=CC=C(S1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                                :      6.0935:     11.5640:     10.5830:      0.9810:      0.0001:    YES   
*:          12864:NC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                            :      4.2540:      9.6660:      8.5494:      1.1166:      0.0000:    YES   
*:          12866:O=CNC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                            :      4.2532:      9.0840:      8.5485:      0.5355:      0.0000:    YES   
*:          12873:O=C1C=CC(=O)N1CC2=CC=CC=C2                                                                                                                                                                                                           :      3.7365:      8.9510:      7.9773:      0.9737:      0.0000:    YES   
*:          12878:NC(=O)C1=CC2=C(C=CC=C2)C=C1O                                                                                                                                                                                                         :      5.3764:     10.5480:      9.7903:      0.7577:      0.0000:    YES   
*:          12879:NC1=CC2=C(C=CC=C2)C=C1C(O)=O                                                                                                                                                                                                         :      6.1949:     11.4270:     10.6952:      0.7318:      0.0000:    YES   
*:          12887:O=C1N(C[CH]2CO2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                    :      5.3833:     10.3130:      9.7979:      0.5151:      0.0001:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                                                       :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12894:OC(=O)NC1=CC2=C(C=CC=C2)C=C1O                                                                                                                                                                                                        :      6.8062:     15.1590:     11.3710:      3.7880:      0.0000:    YES   
*:          12898:COC1=CC=C(C=C1)C=C2SC(=O)NC2=O                                                                                                                                                                                                       :      6.4093:      8.2090:     10.9322:     -2.7232:      0.0001:    YES   
*:          12901:C[CH](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O                                                                                                                                                                                                  :      7.8764:     11.3550:     12.5542:     -1.1992:      0.0001:    YES   
*:          12904:CC(=O)CN1C(=O)OC2=C(C=CC=C2)C1=O                                                                                                                                                                                                     :      7.2615:      8.7010:     11.8743:     -3.1733:      0.0000:    YES   
*:          12907:OC(=O)C=CC(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                   :      9.1666:     18.5130:     13.9805:      4.5325:      0.0000:    YES   
*:          12915:OC1=CC=NC(=N1)SCC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                            :      5.4328:     12.9590:      9.8527:      3.1063:      0.0001:    YES   
*:          12920:CC1=CC(=C(C#N)C2=C(C#N)C(=N)NN12)C                                                                                                                                                                                                   :     10.2244:     13.2490:     15.1499:     -1.9009:      0.0002:    YES   
*:          12925:CC(=O)NC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                                                     :     10.4623:     16.9390:     15.4129:      1.5261:      0.0001:    YES   
*:          12929:C(OC1=C2N=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                                     :      9.0999:     11.4610:     13.9067:     -2.4457:      0.0001:    YES   
*:          12940:C1CC2=C3C1=CC=CC3=CC=C2                                                                                                                                                                                                              :      1.8710:      3.5500:      5.9149:     -2.3649:      0.0000:    YES   
*:          12941:C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                             :      1.1483:      3.3830:      5.1160:     -1.7330:      0.0000:    YES   
*:          12943:C1=CC=C(C=CC2=CC=CC=N2)N=C1                                                                                                                                                                                                          :      2.3889:      9.6740:      6.4875:      3.1865:      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   
*:          12965:NC(=O)NC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                      :      7.9191:     11.6820:     12.6013:     -0.9193:      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   
*:          12982:OS(=O)(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                :      6.9772:     11.1630:     11.5601:     -0.3971:      0.0001:    YES   
*:          12984:OC(=O)C1=NC(=NC(=C1)O)SCC2=CC=CC=C2                                                                                                                                                                                                  :      8.7176:     15.2530:     13.4841:      1.7689:      0.0001:    YES   
*:          12998:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)O                                                                                                                                                                                          :     11.5432:     19.1280:     16.6079:      2.5201:      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   
*:          13006:C(SC1=NN=C(SCC2=CC=CS2)S1)C3=CC=CS3                                                                                                                                                                                                  :      6.3987:     11.5930:     10.9205:      0.6725:      0.0002:    YES   
*:          13009:C(N1C=NC2=C1N=CN=C2)C3=CC=CC=C3                                                                                                                                                                                                      :      6.4976:      9.4660:     11.0298:     -1.5638:      0.0001:    YES   
*:          13012:C=CCOC1=CC=C(C=C1)N=NC(C#N)C#N                                                                                                                                                                                                       :      7.3747:     12.1070:     11.9995:      0.1075:      0.0001:    YES   
*:          13013:OC1=C2C=NN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                     :      7.2926:     13.4560:     11.9087:      1.5473:      0.0001:    YES   
*:          13015:CC1=CC=C(OC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                     :      8.6237:     10.3600:     13.3802:     -3.0202:      0.0001:    YES   
*:          13018:O=C(NN=CC1=CC=NC=C1)C2=CC=NC=C2                                                                                                                                                                                                      :      6.7768:     15.0870:     11.3385:      3.7485:      0.0001:    YES   
*:          13021:OC1=NC2=C(N=CN2)C(=N1)SCC3=CC=CC=C3                                                                                                                                                                                                  :      8.1883:     14.7240:     12.8989:      1.8251:      0.0001:    YES   
*:          13023:[O-][N+](=O)C1=CC=C(NN=CC2=CC=CN=C2)C=C1                                                                                                                                                                                             :      6.8764:     11.6740:     11.4485:      0.2255:      0.0001:    YES   
*:          13025:COC1=CC=C(OC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                    :      9.2140:     11.6310:     14.0329:     -2.4019:      0.0001:    YES   
*:          13035:OC1=CC(=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O)O                                                                                                                                                                                       :      9.2664:     19.6380:     14.0908:      5.5472:      0.0001:    YES   
*:          13041:CC1=CC=C(SC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                     :      7.5828:     10.3040:     12.2296:     -1.9256:      0.0001:    YES   
*:          13045:SC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                     :      7.3669:      8.8890:     11.9909:     -3.1019:      0.0001:    YES   
*:          13046:CSC1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                     :      7.8202:     12.0870:     12.4920:     -0.4050:      0.0001:    YES   
*:          13047:C(SC1=C2N=CNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                                     :      7.9059:     10.7400:     12.5867:     -1.8467:      0.0001:    YES   
*:          13054:CN1N=CC2=C1N=CN=C2NC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                                         :      9.3209:     14.4950:     14.1511:      0.3439:      0.0001:    YES   
*:          13057:[O-][N+](=O)C1=CC=C(NC(=O)NNC2=CC=C(C=N2)[N+]([O-])=O)C=C1                                                                                                                                                                           :     12.9457:     20.0240:     18.1583:      1.8657:      0.0001:    YES   
*:          13065:OC1=CC2=C3C(=CC=CC3=C1)CC2                                                                                                                                                                                                           :      2.7679:      7.5320:      6.9065:      0.6255:      0.0000:    YES   
*:          13084:COC1=CC2=C(C=CC=C2)C=CC1=O                                                                                                                                                                                                           :      2.4550:      7.0840:      6.5606:      0.5234:      0.0000:    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   
*:          13092:CC1=CC=C(OC(=O)C2=CC=CS2)C=C1                                                                                                                                                                                                        :      3.8832:      5.1140:      8.1396:     -3.0256:      0.0001:    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   
*:          13102:COC1=C(C=C2C=CC=CC2=C1)C(O)=O                                                                                                                                                                                                        :      5.0075:      9.2030:      9.3825:     -0.1795:      0.0000:    YES   
*:          13105:OC1=CC=C(C=C1)S(=O)C2=CC=C(O)C=C2                                                                                                                                                                                                    :      5.6618:     16.6700:     10.1058:      6.5642:      0.0000:    YES   
*:          13106:OS(=O)(=O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                                                                                                  :      5.7094:      9.8790:     10.1584:     -0.2794:      0.0001:    YES   
*:          13111:CC(=O)C1=C2OC(=O)C=C(C)C2=CC=C1O                                                                                                                                                                                                     :      5.3047:      8.5850:      9.7110:     -1.1260:      0.0000:    YES   
*:          13112:CCOC(=O)C1=C(O)C2=CC=CC=C2C1=O                                                                                                                                                                                                       :      6.1235:     12.2170:     10.6163:      1.6007:      0.0000:    YES   
*:          13113:OC(=O)C(=CC=CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      5.5758:     13.1170:     10.0108:      3.1062:      0.0000:    YES   
*:          13115:CC(=O)OC1=CC2=C(OC(=O)C=C2C)C=C1                                                                                                                                                                                                     :      6.2840:      6.8830:     10.7936:     -3.9106:      0.0000:    YES   
*:          13125:C(C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                                            :      1.4019:      6.2020:      5.3964:      0.8056:      0.0000:    YES   
*:          13126:N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                            :      2.6634:      5.9790:      6.7910:     -0.8120:      0.0000:    YES   
*:          13131:CC1=C(N=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                            :      1.9637:      6.2230:      6.0174:      0.2056:      0.0000:    YES   
*:          13132:N[CH]1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                          :      2.5787:      7.5360:      6.6974:      0.8386:      0.0001:    YES   
*:          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   
*:          13168:O=C(NCC1=CC=CO1)C2=CC=CC=C2                                                                                                                                                                                                          :      4.5961:      9.4070:      8.9276:      0.4794:      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   
*:          13171:CC(=O)N1C=C(C(C)=O)C2=C1C=CC=C2                                                                                                                                                                                                      :      4.3629:      9.1390:      8.6698:      0.4692:      0.0000:    YES   
*:          13174:CCOC1=C(C=CC=C1)C=C2SC(=S)NC2=O                                                                                                                                                                                                      :      3.9064:      9.7900:      8.1651:      1.6249:      0.0001:    YES   
*:          13176:CCOC1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                                                                                       :      5.3445:     11.0030:      9.7550:      1.2480:      0.0000:    YES   
*:          13178:O=C(NC1=CC=CC=C1)OCC2=CC=CO2                                                                                                                                                                                                         :      6.2414:      8.7540:     10.7465:     -1.9925:      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   
*:          13183:OS(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      7.1414:     12.3090:     11.7415:      0.5675:      0.0001:    YES   
*:          13184:COC1=CC2=C(SCC(O)=O)C=CN=C2C=C1                                                                                                                                                                                                      :      7.0049:     14.0540:     11.5907:      2.4633:      0.0001:    YES   
*:          13187:NC1=CC=C(C=C1)C2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                                :      7.8163:     13.1660:     12.4876:      0.6784:      0.0001:    YES   
*:          13189:COC1=CC=C(C=C1OC)C=C2SC(=S)NC2=O                                                                                                                                                                                                     :      4.5479:     11.1420:      8.8744:      2.2676:      0.0001:    YES   
*:          13193:CC(=O)OCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                    :      7.1154:     10.1490:     11.7128:     -1.5638:      0.0000:    YES   
*:          13194:CCOC(=O)C1=NC(=C2C=CC=CC2=C1O)O                                                                                                                                                                                                      :      7.8922:     13.0950:     12.5715:      0.5235:      0.0000:    YES   
*:          13196:COC1=CC=C(C=C1)C(=O)[CH]2CC(=O)NC2=O                                                                                                                                                                                                 :      6.6730:     12.6990:     11.2238:      1.4752:      0.0001:    YES   
*:          13198:CC(=O)NC1=CC=C(C=C1)C(=O)C=CC(O)=O                                                                                                                                                                                                   :      8.2576:     16.5580:     12.9755:      3.5825:      0.0000:    YES   
*:          13199:COC1=CC=C(C=C1OC)C=C2SC(=O)NC2=O                                                                                                                                                                                                     :      6.9048:      9.4380:     11.4800:     -2.0420:      0.0001:    YES   
*:          13203:COC1=C2N=C(C=C(O)C2=C(OC)C=C1)C(O)=O                                                                                                                                                                                                 :      9.2499:     17.2980:     14.0726:      3.2254:      0.0000:    YES   
*:          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   
*:          13212:NN=C(C1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                         :      4.4963:     10.1040:      8.8173:      1.2867:      0.0000:    YES   
*:          13215:O=C(NC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                                                                                        :      6.9296:     12.8390:     11.5074:      1.3316:      0.0000:    YES   
*:          13218:CC1=CC(=NNC(N)=S)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      5.9021:     10.5730:     10.3715:      0.2015:      0.0001:    YES   
*:          13222:NC(=O)SCC(=O)NC1=CC2=CC=CN=C2C=C1                                                                                                                                                                                                    :      9.6245:     13.8830:     14.4868:     -0.6038:      0.0001:    YES   
*:          13224:NC1=NC(=CC(=N1)SCC2=CC=CC=C2)C(O)=O                                                                                                                                                                                                  :      8.5045:     11.1710:     13.2485:     -2.0775:      0.0001:    YES   
*:          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   
*:          13233:OC(=O)[CH]1[CH]2O[CH](C=C2)[CH]1C(=O)NC3=NC=CC=N3                                                                                                                                                                                    :     10.3039:     16.1610:     15.2378:      0.9232:      0.0001:    YES   
*:          13235:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CS2                                                                                                                                                                                   :      6.5286:      9.5870:     11.0640:     -1.4770:      0.0002:    YES   
*:          13236:NC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=C1                                                                                                                                                                                 :     12.3883:     18.1650:     17.5422:      0.6228:      0.0001:    YES   
*:          13237:NC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                 :     15.2788:     20.9470:     20.7377:      0.2093:      0.0001:    YES   
*:          13242:C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                                     :      9.6823:     13.9140:     14.5506:     -0.6366:      0.0001:    YES   
*:          13247:C(N1N=CNC2=CN=CN=C12)C3=CC=CC=C3                                                                                                                                                                                                     :      9.3789:     11.9280:     14.2151:     -2.2871:      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   
*:          13257:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)O                                                                                                                                                                                                  :     10.9338:     13.3510:     15.9341:     -2.5831:      0.0001:    YES   
*:          13265:NC1=C2N=C(NC2=NC=N1)SCC3=CC=CC=C3                                                                                                                                                                                                    :      9.4210:     15.7830:     14.2617:      1.5213:      0.0001:    YES   
*:          13269:CC1=CC2=C(C=CC=C2)C=C1C                                                                                                                                                                                                              :      1.1664:      3.1930:      5.1360:     -1.9430:      0.0000:    YES   
*:          13271:CC1=CC2=C(C=C1)C=C(C)C=C2                                                                                                                                                                                                            :      0.8106:      3.1930:      4.7426:     -1.5496:      0.0000:    YES   
*:          13279:C(CC1=CC=CC=N1)C2=NC=CC=C2                                                                                                                                                                                                           :      2.5791:      8.9630:      6.6978:      2.2652:      0.0000:    YES   
*:          13285:CC1=NC(=NC(=C1)C)C2=CC=CC=C2                                                                                                                                                                                                         :      3.6259:      6.5640:      7.8551:     -1.2911:      0.0000:    YES   
*:          13287:CCNC(=O)C1=CC2=C(C=CC=C2)N=C1                                                                                                                                                                                                        :      5.7535:     12.0840:     10.2071:      1.8769:      0.0000:    YES   
*:          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   
*:          13296:O[CH]([CH](O)C1=CC=CC=N1)C2=CC=CC=N2                                                                                                                                                                                                 :      5.7681:     14.8360:     10.2233:      4.6127:      0.0001:    YES   
*:          13297:COC1=CC=C(C=C1)N2N=C(C)C=CC2=O                                                                                                                                                                                                       :      4.2538:      8.4790:      8.5493:     -0.0703:      0.0000:    YES   
*:          13299:O=C1[CH]2[CH]3C[CH](C=C3)[CH]2C(=O)N1CCC#N                                                                                                                                                                                           :      5.3704:     10.6660:      9.7837:      0.8823:      0.0001:    YES   
*:          13301:O[CH]([CH](O)C1=CC=NC=C1)C2=CC=NC=C2                                                                                                                                                                                                 :      7.6264:     14.8360:     12.2778:      2.5582:      0.0001:    YES   
*:          13302:O=C1NC(=O)[C](N1)(C2CC2)C3=CC=CC=C3                                                                                                                                                                                                  :      6.6640:      9.8830:     11.2138:     -1.3308:      0.0001:    YES   
*:          13305:CCOC(=O)NC1=CC2=C(C=CC=C2)N=C1                                                                                                                                                                                                       :      5.9783:     11.4320:     10.4557:      0.9763:      0.0000:    YES   
*:          13306:O=C1NC(=O)[C]2(CCCC3=C2C=CC=C3)N1                                                                                                                                                                                                    :      5.9936:      9.9630:     10.4726:     -0.5096:      0.0001:    YES   
*:          13310:CC1=CN(CC2=CC=CC=C2)C(=O)NC1=O                                                                                                                                                                                                       :      7.9440:     10.6180:     12.6288:     -2.0108:      0.0000:    YES   
*:          13317:CCOC1=CC=C(C=C1)C=C2NC(=S)NC2=O                                                                                                                                                                                                      :      5.5992:     10.5390:     10.0366:      0.5024:      0.0001:    YES   
*:          13318:CN(C)C(=S)SCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                 :      6.2067:      7.7800:     10.7082:     -2.9282:      0.0001:    YES   
*:          13320:CC[CH]1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                 :      8.5589:     11.9790:     13.3087:     -1.3297:      0.0001:    YES   
*:          13321:CCOC(=O)C1=C(O)N(N=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      8.2023:     13.9240:     12.9144:      1.0096:      0.0000:    YES   
*:          13322:CC=CC=CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                               :      5.2601:     10.5950:      9.6617:      0.9333:      0.0001:    YES   
*:          13327:CCOC(=O)C1=NN(C=C1O)C2=CC=CC=C2                                                                                                                                                                                                      :      6.8942:     13.9240:     11.4683:      2.4557:      0.0000:    YES   
*:          13334:COC1(CC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                                   :      7.0017:     11.1100:     11.5871:     -0.4771:      0.0001:    YES   
*:          13338:CCOC(=O)C1=C(COC2=CC=CC=C2)SN=N1                                                                                                                                                                                                     :      2.2840:      9.1480:      6.3715:      2.7765:      0.0001:    YES   
*:          13343:CCOC(=O)C[CH](C#N)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                          :      5.0744:     10.3890:      9.4564:      0.9326:      0.0001:    YES   
*:          13348:CC(=O)NC1=C2C=C(C=CC2=C(N)C=C1)S(O)(=O)=O                                                                                                                                                                                            :     11.7931:     19.0020:     16.8842:      2.1178:      0.0001:    YES   
*:          13349:CC(=O)NC1=C2C=CC(=CC2=C(N)C=C1)S(O)(=O)=O                                                                                                                                                                                            :     11.8802:     19.0020:     16.9805:      2.0215:      0.0001:    YES   
*:          13350:O=S(=O)(NNS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      6.2507:      9.6660:     10.7568:     -1.0908:      0.0001:    YES   
*:          13353:CCOC(=O)C1=C2N=C(O)C(=C2N=C1O)C(=O)OCC                                                                                                                                                                                               :     10.5954:     14.6740:     15.5601:     -0.8861:      0.0001:    YES   
*:          13356:NC1=CC(=C(C=C1)C2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                                 :     15.2137:     22.9470:     20.6658:      2.2812:      0.0001:    YES   
*:          13361:COC(=O)C1=C(NC(C)=O)C=C(C(=O)OC)C(=C1)[N+]([O-])=O                                                                                                                                                                                   :      9.3549:     14.9960:     14.1887:      0.8073:      0.0001:    YES   
*:          13364:NC1=CC=C(SC2=CC=C(N)C=C2)C=C1                                                                                                                                                                                                        :      5.5692:     11.4070:     10.0034:      1.4036:      0.0001:    YES   
*:          13369:NC1=CC(=C(C=C1)N=NC2=CC=CC=C2)N                                                                                                                                                                                                      :      7.2510:     11.7350:     11.8627:     -0.1277:      0.0001:    YES   
*:          13371:NC1=CC(=CC=C1)N=[N+]([O-])C2=CC=CC(=C2)N                                                                                                                                                                                             :      6.5405:     18.8330:     11.0772:      7.7558:      0.0001:    YES   
*:          13374:CC1=NN=C(C)N1NC(=O)C2=C(C=CC=C2)C(O)=O                                                                                                                                                                                               :     10.1598:     16.4870:     15.0785:      1.4085:      0.0001:    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   
*:          13387:NC1=NC(=C2N=CN(CC3=CC=CC=C3)C2=N1)N                                                                                                                                                                                                  :     10.7108:     12.8180:     15.6877:     -2.8697:      0.0001:    YES   
*:          13388:N=C(NC1=CC=CC=N1)C(=N)NC2=CC=CC=N2                                                                                                                                                                                                   :      8.2979:     18.3130:     13.0201:      5.2929:      0.0001:    YES   
*:          13389:COC1=CC=C(C=C1)N2C=NC3=C(N)N=C(N)N=C23                                                                                                                                                                                               :     11.7249:     16.7240:     16.8088:     -0.0848:      0.0001:    YES   
*:          13394:NC1=CC=C(C=C1)C2=NC3=C(N)N=C(N)N=C3N=C2N                                                                                                                                                                                             :     13.5367:     21.1830:     18.8118:      2.3712:      0.0001:    YES   
*:          13408:CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                           :      3.4412:      6.0010:      7.6508:     -1.6498:      0.0000:    YES   
*:          13417:CC(=O)C(C(C)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                                      :      3.1825:     11.3530:      7.3649:      3.9881:      0.0000:    YES   
*:          13418:CC(=O)[CH]1C(=O)O[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                      :      5.2240:     10.6070:      9.6218:      0.9852:      0.0001:    YES   
*:          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   
*:          13428:COC1=CC(=CC=C1O)C=C2CCOC2=O                                                                                                                                                                                                          :      4.4533:     10.7540:      8.7698:      1.9842:      0.0000:    YES   
*:          13430:CCOC(=O)C1=C(C)OC2=C1C=C(O)C=C2                                                                                                                                                                                                      :      6.3858:      9.2880:     10.9062:     -1.6182:      0.0000:    YES   
*:          13436:CC(=O)OC1=CC(=CC(=C1)OC(C)=O)OC(C)=O                                                                                                                                                                                                 :      7.7023:      8.0280:     12.3617:     -4.3337:      0.0000:    YES   
*:          13439:CCOC1=C2C(=CC(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                                                                                    :     14.3790:     21.0280:     19.7430:      1.2850:      0.0001:    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   
*:          13457:OC(=O)CCCC1=CNC2=C1C=CC=C2                                                                                                                                                                                                           :      5.4827:     10.8930:      9.9078:      0.9852:      0.0000:    YES   
*:          13460:CC[CH](C)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                                      :      3.9263:      7.2800:      8.1872:     -0.9072:      0.0000:    YES   
*:          13466:CC1=CC2=C(NC(=C2CC(O)=O)C)C=C1                                                                                                                                                                                                       :      7.0060:     11.0530:     11.5918:     -0.5388:      0.0000:    YES   
*:          13469:CC1=CC2=C(C(=C1)C)C(=CN2)CC(O)=O                                                                                                                                                                                                     :      6.0372:     11.0530:     10.5208:      0.5322:      0.0000:    YES   
*:          13470:CC1=CC2=C(NC=C2CC(O)=O)C(=C1)C                                                                                                                                                                                                       :      7.5163:     11.0530:     12.1560:     -1.1030:      0.0000:    YES   
*:          13475:CCOC(=O)[C](C)(C#N)C1=CC=CC=C1                                                                                                                                                                                                       :      3.8001:      7.9870:      8.0477:     -0.0607:      0.0001:    YES   
*:          13476:CC1(CC(=O)NC(=O)C1)C2=CC=CC=C2                                                                                                                                                                                                       :      5.2253:      8.4440:      9.6232:     -1.1792:      0.0000:    YES   
*:          13477:CC[C]1(SCC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                                                      :      5.6225:     10.5380:     10.0624:      0.4756:      0.0001:    YES   
*:          13478:CC(C)=C(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      7.0225:     11.7100:     11.6101:      0.0999:      0.0000:    YES   
*:          13483:CCOC(=O)CC(=O)C=CC1=CC=NC=C1                                                                                                                                                                                                         :      4.0277:     11.3150:      8.2993:      3.0157:      0.0000:    YES   
*:          13485:CC(=O)NC1=CC=C(C=C1)C(=O)CCC(O)=O                                                                                                                                                                                                    :      7.9783:     15.9550:     12.6668:      3.2882:      0.0000:    YES   
*:          13487:CN(C)C1=CC2=C(O)C=C(C=C2C=C1)S(O)(=O)=O                                                                                                                                                                                              :     10.8294:     15.3910:     15.8187:     -0.4277:      0.0001:    YES   
*:          13492:OC(=O)CSC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                               :      9.6473:     19.1190:     14.5119:      4.6071:      0.0001:    YES   
*:          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   
*:          13496:O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2S1)[CH](O)C(O)=O                                                                                                                                                                                  :     14.5828:     16.2610:     19.9683:     -3.7073:      0.0001:    YES   
*:          13499:NC1=CC(=C(NC2=CC=CC=C2)C=C1)N                                                                                                                                                                                                        :      7.5228:     12.8830:     12.1632:      0.7198:      0.0000:    YES   
*:          13504:CC(=O)N[CH]1C(=NN(C1=O)C2=CC=CC=C2)C                                                                                                                                                                                                 :      7.4474:      9.0220:     12.0798:     -3.0578:      0.0001:    YES   
*:          13505:COC1=CC=C(C=C1)N2N=C(C)C=C(N)C2=O                                                                                                                                                                                                    :      6.3773:     10.8480:     10.8968:     -0.0488:      0.0000:    YES   
*:          13522:CN1N=CC2=C1N=C(C)N=C2NCC3=CC=CO3                                                                                                                                                                                                     :      7.9261:     12.5420:     12.6091:     -0.0671:      0.0001:    YES   
*:          13526:CC(C)[CH]1C=CC2=C1C=CC=C2                                                                                                                                                                                                            :      0.1861:      2.4310:      4.0523:     -1.6213:      0.0000:    YES   
*:          13529:NCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                              :      5.7572:     10.2540:     10.2112:      0.0428:      0.0000:    YES   
*:          13532:C(NCC1=CC=CC=C1)C2=CC=CN2                                                                                                                                                                                                            :      5.4021:      9.7380:      9.8187:     -0.0807:      0.0000:    YES   
*:          13533:CC1=CC(=C2N=C(C)C(=NC2=C1)C)C                                                                                                                                                                                                        :      2.9073:      6.3740:      7.0606:     -0.6866:      0.0000:    YES   
*:          13540:C1C[CH](OC=C1)C2NC3=CC=CC=C3N2                                                                                                                                                                                                       :      6.0160:      7.4910:     10.4974:     -3.0064:      0.0001:    YES   
*:          13542:C1CN(CCO1)CSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                                      :      6.7711:     10.7620:     11.3321:     -0.5701:      0.0001:    YES   
*:          13544:CC1=CC2=C(C=C1)C(=CN2)C[CH](N)C(O)=O                                                                                                                                                                                                 :      7.9938:     13.6600:     12.6839:      0.9761:      0.0001:    YES   
*:          13545:CC1=CC=CC2=C1NC=C2C[CH](N)C(O)=O                                                                                                                                                                                                     :      8.0583:     13.6600:     12.7552:      0.9048:      0.0001:    YES   
*:          13548:CCOC1=CC=C(C=C1)C2=NNC(=O)CC2                                                                                                                                                                                                        :      5.3639:      9.9550:      9.7765:      0.1785:      0.0000:    YES   
*:          13564:CCOC(=O)CCN1C(=N)OC2=C1C=CC=C2                                                                                                                                                                                                       :      6.5229:      9.6740:     11.0578:     -1.3838:      0.0000:    YES   
*:          13566:CN(C)CC(=C)C(=O)C1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                            :      4.9510:     10.7990:      9.3200:      1.4790:      0.0001:    YES   
*:          13569:OC(=O)CCCC(=NNC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      8.2166:     13.8830:     12.9303:      0.9527:      0.0000:    YES   
*:          13570:[O-][N+](=O)C1=CC=C(C=C1)C(=O)CN2CCOCC2                                                                                                                                                                                              :      6.0545:     11.5820:     10.5399:      1.0421:      0.0001:    YES   
*:          13571:COC(=O)CCC1=CC=C(C=C1)N(N=O)C(C)=O                                                                                                                                                                                                   :      6.3910:     10.6060:     10.9120:     -0.3060:      0.0000:    YES   
*:          13573:CCOC(=O)C1=CC=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                                                  :      9.5463:     12.0560:     14.4002:     -2.3442:      0.0001:    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   
*:          13578:OC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                    :     11.3953:     13.9590:     16.4443:     -2.4853:      0.0000:    YES   
*:          13581:CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1                                                                                                                                                                                                       :      3.9004:      8.5440:      8.1585:      0.3855:      0.0001:    YES   
*:          13587:COC1=CC=C(NC2=CC(=NC(=N2)N)C)C=C1                                                                                                                                                                                                    :      7.8521:     10.3320:     12.5273:     -2.1953:      0.0001:    YES   
*:          13592:CC1=NC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1C                                                                                                                                                                                              :      8.4604:     13.2650:     13.1998:      0.0652:      0.0001:    YES   
*:          13598:NC(=O)SCC(=O)NC1=CC=CC(=C1)NC(=O)CSC(N)=O                                                                                                                                                                                            :     14.9674:     22.6480:     20.3935:      2.2545:      0.0001:    YES   
*:          13604:CNC1=CC(=NC(=N1)N)SCC2=CC=CC=C2                                                                                                                                                                                                      :      8.3142:      9.5850:     13.0381:     -3.4531:      0.0001:    YES   
*:          13607:CCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                                                 :     12.1476:     14.9710:     17.2760:     -2.3050:      0.0001:    YES   
*:          13608:CN(C)C1=CC=C(C=C1)N=NC2=C(NC=N2)C(N)=O                                                                                                                                                                                               :     11.4222:     16.1740:     16.4741:     -0.3001:      0.0001:    YES   
*:          13611:CC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                            :      1.4666:      5.0320:      5.4679:     -0.4359:      0.0000:    YES   
*:          13615:CCCC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                               :      0.9927:      5.6860:      4.9440:      0.7420:      0.0000:    YES   
*:          13617:CC(C)C1=CC=C(C=CC=O)C=C1                                                                                                                                                                                                             :      0.8471:      5.5060:      4.7830:      0.7230:      0.0000:    YES   
*:          13618:CCC1=CC2=C(CCCC2=O)C=C1                                                                                                                                                                                                              :      1.4984:      5.0320:      5.5030:     -0.4710:      0.0000:    YES   
*:          13624:CC1=CC(C)(C)OC2=C1C=C(O)C=C2                                                                                                                                                                                                         :      4.6460:      7.6110:      8.9828:     -1.3718:      0.0000:    YES   
*:          13630:OC(=O)CC1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                           :      2.2296:      7.3790:      6.3114:      1.0676:      0.0000:    YES   
*:          13636:CC(C)C1=CC=C(OC(=O)C=C)C=C1                                                                                                                                                                                                          :      2.4411:      4.1770:      6.5453:     -2.3683:      0.0000:    YES   
*:          13640:CCC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                                              :      2.5581:      4.8630:      6.6745:     -1.8115:      0.0000:    YES   
*:          13642:O[CH]1CCC[CH]1SC(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      2.7714:      9.2080:      6.9103:      2.2977:      0.0001:    YES   
*:          13643:CC(=O)OC(C)(C)C(=S)C1=CC=CC=C1                                                                                                                                                                                                       :      1.2414:      4.6740:      5.2190:     -0.5450:      0.0000:    YES   
*:          13650:CC1(C)CCC2=C(O1)C=CC(=C2)C(O)=O                                                                                                                                                                                                      :      5.2468:      8.1370:      9.6471:     -1.5101:      0.0000:    YES   
*:          13658:CCOC(=O)C1=CC=C(OCC=C)C=C1                                                                                                                                                                                                           :      3.0899:      5.4460:      7.2625:     -1.8165:      0.0000:    YES   
*:          13663:CC(=O)COC1=C(OCC=C)C=CC=C1                                                                                                                                                                                                           :      3.0899:      6.9280:      7.2625:     -0.3345:      0.0000:    YES   
*:          13667:CCOC(=O)OCC=CC1=CC=CC=C1                                                                                                                                                                                                             :      3.1484:      4.3150:      7.3271:     -3.0121:      0.0000:    YES   
*:          13669:CCOC(=O)CCC(=O)C1=CC=CC=C1                                                                                                                                                                                                           :      2.5675:      7.3850:      6.6850:      0.7000:      0.0000:    YES   
*:          13672:CC(=O)CCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                         :      3.4841:      7.1940:      7.6983:     -0.5043:      0.0000:    YES   
*:          13676:CCOC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                                                           :      3.0899:      6.4880:      7.2625:     -0.7745:      0.0000:    YES   
*:          13692:CC1=CC=CC(=C1)C[CH](CC(O)=O)C(O)=O                                                                                                                                                                                                   :      6.5979:     12.1940:     11.1407:      1.0533:      0.0000:    YES   
*:          13694:OC(=O)C(CCCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                        :      4.9302:     12.1140:      9.2970:      2.8170:      0.0000:    YES   
*:          13698:CC[CH](C)OC(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                   :      5.5358:      8.7880:      9.9665:     -1.1785:      0.0000:    YES   
*:          13703:C[CH](CC(O)=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                    :      6.2024:      9.9210:     10.7034:     -0.7824:      0.0000:    YES   
*:          13704:CCCC(=O)OC1=CC=C(C=C1)C(=O)OC                                                                                                                                                                                                        :      5.5597:      6.1330:      9.9930:     -3.8600:      0.0000:    YES   
*:          13705:CC1=CC(=C(O)C(=C1)C)C(=O)CCC(O)=O                                                                                                                                                                                                    :      6.7648:     10.8100:     11.3252:     -0.5152:      0.0000:    YES   
*:          13717:COC1=C(OC)C(=CC(=C1)CC(=O)C(O)=O)OC                                                                                                                                                                                                  :      8.7477:     13.4390:     13.5174:     -0.0784:      0.0000:    YES   
*:          13721:CC1=CC(C)(C)NC2=C1C=CC=C2                                                                                                                                                                                                            :      3.1462:      5.5110:      7.3247:     -1.8137:      0.0000:    YES   
*:          13724:CC(C)=CC(C)=NC1=CC=CC=C1                                                                                                                                                                                                             :      1.2465:      2.2820:      5.2245:     -2.9425:      0.0000:    YES   
*:          13725:CCCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                             :      1.7796:      5.1160:      5.8139:     -0.6979:      0.0001:    YES   
*:          13730:O=C(C1CCNCC1)C2=CC=CC=C2                                                                                                                                                                                                             :      3.3908:      8.6400:      7.5952:      1.0448:      0.0000:    YES   
*:          13732:O=C(N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                             :      2.0942:      7.9590:      6.1617:      1.7973:      0.0000:    YES   
*:          13733:CN(C)C[CH]1CC2=C(C=CC=C2)C1=O                                                                                                                                                                                                        :      3.3915:      8.5030:      7.5959:      0.9071:      0.0000:    YES   
*:          13736:CN1C(=O)CCC2=C1C=C(C)C(=C2)C                                                                                                                                                                                                         :      3.6168:      7.1260:      7.8449:     -0.7189:      0.0000:    YES   
*:          13740:S=C(CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                                                                            :      1.5488:      7.7640:      5.5587:      2.2053:      0.0000:    YES   
*:          13742:O=C(NC1=CC=CC=C1)OC2CCCC2                                                                                                                                                                                                            :      4.9393:      7.5240:      9.3071:     -1.7831:      0.0000:    YES   
*:          13747:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=O                                                                                                                                                                                                      :      3.6705:     10.4520:      7.9043:      2.5477:      0.0000:    YES   
*:          13751:COC1=C(C=CC=C1)N=C(C)CC(C)=O                                                                                                                                                                                                         :      1.9896:      7.0680:      6.0460:      1.0220:      0.0000:    YES   
*:          13762:CC1=C(C=CC=C1)C(=O)N2CCOCC2                                                                                                                                                                                                          :      3.8680:     10.0930:      8.1227:      1.9703:      0.0000:    YES   
*:          13776:CCN(CC)C(=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                       :      6.3477:     10.6600:     10.8640:     -0.2040:      0.0000:    YES   
*:          13777:CCOC(=O)CN(CC1=CC=CC=C1)C=O                                                                                                                                                                                                          :      4.7359:      9.4250:      9.0822:      0.3428:      0.0000:    YES   
*:          13780:OC(=O)CCCCNC(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      5.6532:     13.0730:     10.0963:      2.9767:      0.0000:    YES   
*:          13788:COC1=C2C=[N+](C)CCC2=CC3=C1OCO3                                                                                                                                                                                                      :     10.2940:     16.0250:     15.2268:      0.7982:      0.0001:    YES   
*:          13795:C[CH](CC1=CC=C(C=C1)C(O)=O)NC(C)=O                                                                                                                                                                                                   :      6.5179:     13.1530:     11.0523:      2.1007:      0.0000:    YES   
*:          13799:OC(=O)[CH](N1CCOCC1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.3131:     11.5230:      8.6148:      2.9082:      0.0001:    YES   
*:          13801:CC[C](SCC(N)=O)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                   :      7.0210:     15.9000:     11.6084:      4.2916:      0.0001:    YES   
*:          13813:CC1=CC=C(C=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                                              :      3.4946:      8.6990:      7.7099:      0.9891:      0.0001:    YES   
*:          13815:CC1(COC(CC2=CC=CC=C2)OC1)[N+]([O-])=O                                                                                                                                                                                                :      3.6390:      8.6180:      7.8696:      0.7484:      0.0001:    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   
*:          13820:CCCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                                 :      2.8316:      6.3720:      6.9769:     -0.6049:      0.0000:    YES   
*:          13825:CC1(C)COC(OC1)C2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                                              :      3.6677:      7.7800:      7.9013:     -0.1213:      0.0001:    YES   
*:          13828:OC(=O)C1(CCCC1)NS(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                                 :      5.0721:      9.7260:      9.4539:      0.2721:      0.0001:    YES   
*:          13830:OC(=O)CCN[CH](CC1=CC=C(O)C=C1)C(O)=O                                                                                                                                                                                                 :      9.8213:     18.5650:     14.7043:      3.8607:      0.0000:    YES   
*:          13832:CCOC(=O)C1=C(C)C(=C(N1)C=O)C(=O)OCC                                                                                                                                                                                                  :      7.1271:     11.7380:     11.7258:      0.0122:      0.0000:    YES   
*:          13833:C[C](CO)(NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                  :      9.7007:     16.1730:     14.5710:      1.6020:      0.0001:    YES   
*:          13834:COC1=C(C=CC=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                                             :      4.0850:      9.9710:      8.3626:      1.6084:      0.0001:    YES   
*:          13846:CCC(CN)(C1=CC=CS1)C2=CC=CS2                                                                                                                                                                                                          :      4.4104:      7.4670:      8.7224:     -1.2554:      0.0001:    YES   
*:          13847:C[CH](CC1=CC=CC=C1)NNC(=O)CC#N                                                                                                                                                                                                       :      7.1735:     14.2180:     11.7771:      2.4409:      0.0001:    YES   
*:          13849:CCOC1=CC=C(C=CC=NNC(N)=S)C=C1                                                                                                                                                                                                        :      4.5489:      8.7100:      8.8755:     -0.1655:      0.0001:    YES   
*:          13850:S=C1NC2=C(C=CC=C2)N1CN3CCOCC3                                                                                                                                                                                                        :      6.6055:      8.3190:     11.1490:     -2.8300:      0.0001:    YES   
*:          13856:C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O                                                                                                                                                                                                   :      9.0438:     12.6800:     13.8447:     -1.1647:      0.0000:    YES   
*:          13857:NC(=O)C1(CCCC1)NC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                            :      7.1752:     13.1650:     11.7789:      1.3861:      0.0001:    YES   
*:          13858:C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C                                                                                                                                                                                                       :      7.1879:      6.3680:     11.7929:     -5.4249:      0.0000:    YES   
*:          13859:CCOC1=CC=C(N[CH]2CNC(=O)NC2=O)C=C1                                                                                                                                                                                                   :     10.3780:     14.0320:     15.3198:     -1.2878:      0.0001:    YES   
*:          13861:CCCC1=NN=C(NS(=O)(=O)C2=CC=C(C)C=C2)O1                                                                                                                                                                                               :      6.5078:      9.5750:     11.0411:     -1.4661:      0.0001:    YES   
*:          13875:NC1=CC(=NC(=N1)N)NC2=CC=C(CCO)C=C2                                                                                                                                                                                                   :     10.8117:     16.8700:     15.7992:      1.0708:      0.0001:    YES   
*:          13879:CCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                                     :      9.4582:     10.8180:     14.3029:     -3.4849:      0.0001:    YES   
*:          13884:C1CCC(CC1)C2=CC=CC=C2                                                                                                                                                                                                                :      0.0451:      1.9670:      3.8963:     -1.9293:      0.0000:    YES   
*:          13888:C1CCC2=NC3=C(CCCC3)N=C2C1                                                                                                                                                                                                            :      3.1580:      5.5830:      7.3378:     -1.7548:      0.0001:    YES   
*:          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   
*:          13892:O=C(NN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                            :      3.8334:     10.3370:      8.0844:      2.2526:      0.0000:    YES   
*:          13893:CC(C)=C(C)C(=O)NNC1=CC=CC=C1                                                                                                                                                                                                         :      5.2495:     10.2810:      9.6500:      0.6310:      0.0000:    YES   
*:          13897:CN[CH](CO)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                         :      7.3720:     13.8480:     11.9965:      1.8515:      0.0000:    YES   
*:          13898:OCCN1CCN=C1CC2=CC=CC=C2                                                                                                                                                                                                              :      4.2034:     11.2580:      8.4935:      2.7645:      0.0000:    YES   
*:          13902:CC1=CC(=C(C(=C1)C)C(=O)CSC(N)=N)C                                                                                                                                                                                                    :      5.5720:     12.3630:     10.0065:      2.3565:      0.0000:    YES   
*:          13905:C[CH]1CN1C2=CC(=C(C=C2O)N3C[CH]3C)O                                                                                                                                                                                                  :      8.7632:     14.2970:     13.5345:      0.7625:      0.0001:    YES   
*:          13906:CC(=O)N[CH](CC1=CC=CC=C1)C(C)=NO                                                                                                                                                                                                     :      5.2802:     12.5540:      9.6840:      2.8700:      0.0001:    YES   
*:          13908:COC(=O)CCC(C)=NNC1=CC=CC=C1                                                                                                                                                                                                          :      4.5318:      7.5470:      8.8566:     -1.3096:      0.0000:    YES   
*:          13916:O=S(=O)(NN=C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.3471:      5.6880:      7.5468:     -1.8588:      0.0001:    YES   
*:          13922:CCCNCC(=O)NC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                       :      9.6275:     15.0060:     14.4900:      0.5160:      0.0000:    YES   
*:          13929:CC1=CC=C2N=C(NC2=C1)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                          :     12.2495:     14.7280:     17.3887:     -2.6607:      0.0001:    YES   
*:          13939:CCOC(=O)C1=C(C)C(=C(N1)C=NO)C(=O)OCC                                                                                                                                                                                                 :      8.7369:     13.3130:     13.5054:     -0.1924:      0.0001:    YES   
*:          13944:OC(=O)C=CC(=O)NCCCCNC(=O)C=CC(O)=O                                                                                                                                                                                                   :     11.9274:     21.7330:     17.0326:      4.7004:      0.0000:    YES   
*:          13947:S=C(NC1=CC=CC=C1)N2CCCCC2                                                                                                                                                                                                            :      3.5059:      6.3640:      7.7223:     -1.3583:      0.0001:    YES   
*:          13948:CCO[CH]1CCC[CH](O1)N2C=NC3=C(S)N=CN=C23                                                                                                                                                                                              :      8.2888:     11.7240:     13.0100:     -1.2860:      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   
*:          13963:CN(C)C1=NC(=C2N=C3CCCCC3=NC2=N1)N                                                                                                                                                                                                    :      9.4207:     11.5360:     14.2614:     -2.7254:      0.0001:    YES   
*:          13964:CC(C)C1=C2C=C(C)C(=C1)N=NC(=C(N)N=N2)N                                                                                                                                                                                               :      8.3370:     19.1170:     13.0633:      6.0537:      0.0001:    YES   
*:          13972:OC1=CC=C(C=C1)C2CCCCC2                                                                                                                                                                                                               :      1.1568:      5.9510:      5.1254:      0.8256:      0.0000:    YES   
*:          13982:CC(C)C(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                                          :      1.1355:      4.6760:      5.1019:     -0.4259:      0.0000:    YES   
*:          13983:C[CH](CC1=C(C)C=C(C)C=C1)C=O                                                                                                                                                                                                         :      0.0793:      4.9280:      3.9341:      0.9939:      0.0000:    YES   
*:          13989:CC(C)(C)OC=CC1=CC=CC=C1                                                                                                                                                                                                              :      1.3501:      3.2210:      5.3391:     -2.1181:      0.0000:    YES   
*:          13992:CCCCSCC(=O)C1=CC=CC=C1                                                                                                                                                                                                               :      1.7576:      6.6110:      5.7896:      0.8214:      0.0000:    YES   
*:          13993:CCCC(=O)C1=C(OC)C=CC(=C1)C                                                                                                                                                                                                           :      2.7593:      5.9470:      6.8970:     -0.9500:      0.0000:    YES   
*:          13994:CC(C)(C)COC(=O)C1=CC=CC=C1                                                                                                                                                                                                           :      1.3596:      3.9670:      5.3496:     -1.3826:      0.0000:    YES   
*:          14017:CC1=CC=CC(=C1)OC[CH]2CCCO2                                                                                                                                                                                                           :      2.7348:      6.2720:      6.8699:     -0.5979:      0.0000:    YES   
*:          14019:CCCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                             :      1.2453:      4.0480:      5.2233:     -1.1753:      0.0000:    YES   
*:          14024:C[CH](COC(C)=O)CC1=CC=CC=C1                                                                                                                                                                                                          :      1.1071:      4.4800:      5.0705:     -0.5905:      0.0000:    YES   
*:          14026:CCC1=CC=C(CCCC(O)=O)C=C1                                                                                                                                                                                                             :      3.1953:      6.9430:      7.3790:     -0.4360:      0.0000:    YES   
*:          14027:CCC(CC)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                           :      3.3096:      6.8630:      7.5054:     -0.6424:      0.0000:    YES   
*:          14035:CC1=CC(=C(CCC(O)=O)C(=C1)C)C                                                                                                                                                                                                         :      3.7630:      7.1030:      8.0066:     -0.9036:      0.0000:    YES   
*:          14037:CC(C)CC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                                           :      2.1619:      3.7770:      6.2365:     -2.4595:      0.0000:    YES   
*:          14039:CC1=CC=CC(=C1)C(=O)OC(C)(C)C                                                                                                                                                                                                         :      2.8736:      4.0480:      7.0233:     -2.9753:      0.0000:    YES   
*:          14042:CC(C)C[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                        :      2.9987:      6.8630:      7.1616:     -0.2986:      0.0000:    YES   
*:          14046:C=CCC(=O)OC[CH]1C[CH]2C[CH]1C=C2                                                                                                                                                                                                     :      2.2168:      3.5440:      6.2972:     -2.7532:      0.0000:    YES   
*:          14065:CC[CH](C)OC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                    :      4.5986:      5.2870:      8.9304:     -3.6434:      0.0000:    YES   
*:          14066:CC(C)CCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                          :      3.7272:      4.8510:      7.9671:     -3.1161:      0.0000:    YES   
*:          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   
*:          14084:COC1=C(OC)C=C(C[CH](C)C=O)C=C1                                                                                                                                                                                                       :      2.5269:      7.4710:      6.6401:      0.8309:      0.0000:    YES   
*:          14085:COC[CH]1CO[CH](CC2=CC=CC=C2)O1                                                                                                                                                                                                       :      3.5385:      7.4310:      7.7585:     -0.3275:      0.0000:    YES   
*:          14086:COC1=CC(=O)O[CH](C1)[CH]2CCC=CC2                                                                                                                                                                                                     :      4.0888:      4.9000:      8.3668:     -3.4668:      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   
*:          14094:COC1=CC(=C(CCCC(O)=O)C=C1)C                                                                                                                                                                                                          :      4.3246:      8.2930:      8.6275:     -0.3345:      0.0000:    YES   
*:          14095:CCOC[CH]1CO[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                       :      3.6462:      7.4310:      7.8775:     -0.4465:      0.0000:    YES   
*:          14097:COC1=C(C=CC=C1)[CH]2OCC[CH](C)O2                                                                                                                                                                                                     :      3.1341:      6.7260:      7.3114:     -0.5854:      0.0000:    YES   
*:          14107:CCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                         :      4.9150:      7.1820:      9.2802:     -2.0982:      0.0000:    YES   
*:          14111:CCOC(=O)C1=C(OC)C=C(C)C=C1OC                                                                                                                                                                                                         :      3.9041:      6.7500:      8.1626:     -1.4126:      0.0000:    YES   
*:          14115:CCCCCC(=O)C1=CC(=C(O)C(=C1)O)O                                                                                                                                                                                                       :      8.0414:     16.4650:     12.7365:      3.7285:      0.0000:    YES   
*:          14118:CCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                           :      3.4010:      6.2520:      7.6064:     -1.3544:      0.0000:    YES   
*:          14119:COC1=CC=C(OCC(=O)OC(C)C)C=C1                                                                                                                                                                                                         :      4.3175:      6.2520:      8.6197:     -2.3677:      0.0000:    YES   
*:          14121:CCOC1=C(OCC)C(=C(C=C1)C(C)=O)O                                                                                                                                                                                                       :      5.0292:      8.1010:      9.4065:     -1.3055:      0.0000:    YES   
*:          14125:CCOC(=O)C1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                      :      6.5090:      8.0200:     11.0424:     -3.0224:      0.0000:    YES   
*:          14126:COCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                          :      3.9913:      8.3060:      8.2590:      0.0470:      0.0000:    YES   
*:          14130:CC(=O)O[CH]1[CH]2CO[CH](O2)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                                                 :      9.4749:     13.4080:     14.3213:     -0.9133:      0.0001:    YES   
*:          14133:C1CCC(CC1)NC2=CC=CC=C2                                                                                                                                                                                                               :      2.5925:      5.1190:      6.7126:     -1.5936:      0.0000:    YES   
*:          14139:CCCCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                                               :      3.2609:      7.7170:      7.4515:      0.2655:      0.0000:    YES   
*:          14141:O[CH](CN1CCCC1)C2=CC=CC=C2                                                                                                                                                                                                           :      3.6268:      9.9550:      7.8561:      2.0989:      0.0000:    YES   
*:          14145:CCCC(=O)N(CC)C1=CC=CC=C1                                                                                                                                                                                                             :      2.8369:      6.5290:      6.9828:     -0.4538:      0.0000:    YES   
*:          14146:CCCC(=O)NCCC1=CC=CC=C1                                                                                                                                                                                                               :      3.2609:      8.3330:      7.4515:      0.8815:      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   
*:          14157:CC(C)C1=CC=C(C=C1)C(=O)N(C)C                                                                                                                                                                                                         :      3.2303:      7.6820:      7.4177:      0.2643:      0.0000:    YES   
*:          14163:CCN1CCO[CH](C1)C2=CC=CC=C2                                                                                                                                                                                                           :      3.4541:      7.5720:      7.6651:     -0.0931:      0.0000:    YES   
*:          14166:CCOC1=CC2=C(C=C1)[CH](C)NCC2                                                                                                                                                                                                         :      3.4243:      7.1670:      7.6322:     -0.4652:      0.0000:    YES   
*:          14174:O=C(CCN1CCCCC1)C2=CC=CS2                                                                                                                                                                                                             :      2.4733:      8.4410:      6.5808:      1.8602:      0.0001:    YES   
*:          14175:NC1=C(S[CH]2CCCC[CH]2O)C=CC=C1                                                                                                                                                                                                       :      3.6090:     11.4330:      7.8364:      3.5966:      0.0001:    YES   
*:          14180:CC(C)OC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                       :      4.3783:      7.1670:      8.6868:     -1.5198:      0.0000:    YES   
*:          14183:O=C1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3                                                                                                                                                                                                   :      3.7441:      7.1050:      7.9858:     -0.8808:      0.0001:    YES   
*:          14186:COC1=CC=C(C=C1)C(=O)CCN(C)C                                                                                                                                                                                                          :      4.2446:      9.4180:      8.5391:      0.8789:      0.0000:    YES   
*:          14192:CCCCN[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                         :      5.6046:      9.3320:     10.0425:     -0.7105:      0.0000:    YES   
*:          14195:CC(C)C1=CC=C(OC(=O)N(C)C)C=C1                                                                                                                                                                                                        :      4.2853:      6.8630:      8.5840:     -1.7210:      0.0000:    YES   
*:          14197:CC[C]1([CH](C)CC=C)C(=O)NC=CC1=O                                                                                                                                                                                                     :      3.5836:     10.4840:      7.8083:      2.6757:      0.0000:    YES   
*:          14199:COC1=CC2=C(C=C1OC)C=[N+](C)CC2                                                                                                                                                                                                       :      8.3697:     14.3180:     13.0995:      1.2185:      0.0000:    YES   
*:          14200:CCOC1=CC2=C(CNCC2)C=C1OC                                                                                                                                                                                                             :      4.8580:      8.5170:      9.2172:     -0.7002:      0.0000:    YES   
*:          14202:COC1=CC2=C(C=C1OC)[CH](C)NCC2                                                                                                                                                                                                        :      4.0659:      8.5170:      8.3415:      0.1755:      0.0000:    YES   
*:          14203:CNC(=O)OC1=CC(=CC(=C1)C)C(C)C                                                                                                                                                                                                        :      5.7009:      7.1620:     10.1491:     -2.9871:      0.0000:    YES   
*:          14204:CCN1CCO[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                                                         :      5.9881:     12.0080:     10.4666:      1.5414:      0.0001:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                                                         :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14207:CC(C)(CCC(O)=O)C1=CC=C(N)C=C1                                                                                                                                                                                                        :      5.4330:     10.3140:      9.8529:      0.4611:      0.0000:    YES   
*:          14210:CC(C)OC(=O)NC1=C(C)C(=CC=C1)C                                                                                                                                                                                                        :      5.2483:      7.3290:      9.6486:     -2.3196:      0.0000:    YES   
*:          14211:CC1C(=C(C)NC(=C1C(C)=O)C)C(C)=O                                                                                                                                                                                                      :      3.5816:     10.6140:      7.8060:      2.8080:      0.0000:    YES   
*:          14212:O=C(NCC1=CC=CO1)C2CCCCC2                                                                                                                                                                                                             :      3.8416:      8.4440:      8.0935:      0.3505:      0.0000:    YES   
*:          14218:O=S(=O)(NC1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.0607:      5.7720:      7.2302:     -1.4582:      0.0001:    YES   
*:          14223:OCCN(CCO)C(=O)CC1=CC=CC=C1                                                                                                                                                                                                           :      5.5308:     13.9870:      9.9610:      4.0260:      0.0000:    YES   
*:          14226:C[C](N)(CCOCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                       :      5.5311:     11.6040:      9.9613:      1.6427:      0.0000:    YES   
*:          14227:CCN(CCO)[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                      :      7.2842:     13.5500:     11.8994:      1.6506:      0.0000:    YES   
*:          14230:COC(=O)CCC1=CC=C(NCCO)C=C1                                                                                                                                                                                                           :      5.3581:     12.1500:      9.7700:      2.3800:      0.0000:    YES   
*:          14231:CCOC(=O)[CH](N)CC1=CC=C(OC)C=C1                                                                                                                                                                                                      :      4.9686:      8.5190:      9.3395:     -0.8205:      0.0000:    YES   
*:          14239:CCCCCS(=O)(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                   :      8.6755:     10.1370:     13.4376:     -3.3006:      0.0001:    YES   
*:          14242:CCC(CC)(NS(=O)(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                 :      5.9127:      9.3700:     10.3831:     -1.0131:      0.0001:    YES   
*:          14249:OC[CH](O)[CH](O)[CH](O)CN=CC1=C(O)C=CC=C1                                                                                                                                                                                            :     11.5313:     15.6460:     16.5948:     -0.9488:      0.0001:    YES   
*:          14251:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NC1=CC=C(O)C=C1                                                                                                                                                                                   :     16.3987:     18.2550:     21.9758:     -3.7208:      0.0001:    YES   
*:          14252:CN1CCN(CC1)C(=O)C2=CC=C(N)C=C2                                                                                                                                                                                                       :      7.9616:     14.9630:     12.6483:      2.3147:      0.0001:    YES   
*:          14259:CCOC1=C(OCC)C=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                      :      6.3532:      9.6780:     10.8702:     -1.1922:      0.0001:    YES   
*:          14260:COC1=C(OC(C)C)C=CC(=C1)C=NNC(N)=S                                                                                                                                                                                                    :      6.3819:      9.6780:     10.9019:     -1.2239:      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   
*:          14274:CCCCN1N=NN(CC2=CC=CC=C2)C1=N                                                                                                                                                                                                         :      6.1014:     10.4330:     10.5918:     -0.1588:      0.0001:    YES   
*:          14282:CN1C(=O)N(C)C2=C(N=C(N2)N3CCCCC3)C1=O                                                                                                                                                                                                :     11.5425:     13.5610:     16.6071:     -3.0461:      0.0001:    YES   
*:          14285:CCCCC[CH](SC1=NC(=NC2=C1N=CN2)N)C(O)=O                                                                                                                                                                                               :     11.0832:     14.0620:     16.0993:     -2.0373:      0.0001:    YES   
*:          14291:CSC1=CC=C(C=C1)N2C(=N)NC(=N)NC2(C)C                                                                                                                                                                                                  :     10.7437:     13.6740:     15.7240:     -2.0500:      0.0001:    YES   
*:          14303:CCN(CC)C1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                          :      5.6914:      9.7620:     10.1385:     -0.3765:      0.0000:    YES   
*:          14316:CC(=O)N1CC[N+](C)(C)C2=C1C=CC=C2                                                                                                                                                                                                     :      9.4535:     18.1640:     14.2977:      3.8663:      0.0000:    YES   
*:          14325:O=C1NC2(CCCC2)C(=O)NC13CCCC3                                                                                                                                                                                                         :      5.8845:      8.4920:     10.3520:     -1.8600:      0.0001:    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   
*:          14339:NC1=CC=C(C=C1)S(=O)(=O)NC[CH]2CCCCO2                                                                                                                                                                                                 :      8.2155:     12.1800:     12.9290:     -0.7490:      0.0001:    YES   
*:          14343:CCCCNC(=O)NS(=O)(=O)CC1=CC=CC=C1                                                                                                                                                                                                     :      6.5214:     10.0330:     11.0562:     -1.0232:      0.0001:    YES   
*:          14345:CCOC(=O)C1=C(C)C(=C(CN)N1)C(=O)OCC                                                                                                                                                                                                   :      8.4395:     13.0800:     13.1766:     -0.0966:      0.0000:    YES   
*:          14352:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1                                                                                                                                                                                     :     15.6560:     16.6520:     21.1547:     -4.5027:      0.0001:    YES   
*:          14353:CCOC(=O)[CH]1NN=C([CH]1C(=O)OCC)C(=O)OCC                                                                                                                                                                                             :      8.4078:      9.8270:     13.1416:     -3.3146:      0.0001:    YES   
*:          14363:CCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                  :     10.1310:     11.3050:     15.0467:     -3.7417:      0.0001:    YES   
*:          14367:CC(C)COC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                :     10.0726:     11.3050:     14.9820:     -3.6770:      0.0001:    YES   
*:          14375:CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](N)[CH]3O)C2=NC=N1                                                                                                                                                                                  :     14.9239:     22.8510:     20.3454:      2.5056:      0.0002:    YES   
*:          14379:CC(C)C1=C(O)C(=CC=C1)C(C)C                                                                                                                                                                                                           :      2.3537:      5.6740:      6.4485:     -0.7745:      0.0000:    YES   
*:          14380:CC(C)C1=CC=C(C=C1)C(C)(C)O                                                                                                                                                                                                           :      1.6370:      6.1280:      5.6562:      0.4718:      0.0000:    YES   
*:          14383:CCC(C)(C)C1=CC=C(OC)C=C1                                                                                                                                                                                                             :      1.0124:      2.9630:      4.9657:     -2.0027:      0.0000:    YES   
*:          14384:CC1=CC(=C(O)C(=C1)C)C(C)(C)C                                                                                                                                                                                                         :      2.5550:      5.7540:      6.6712:     -0.9172:      0.0000:    YES   
*:          14386:CC[CH](C)C1=CC=C(CCO)C=C1                                                                                                                                                                                                            :      0.7599:      6.1280:      4.6866:      1.4414:      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   
*:          14397:CCCCCCC1=C(O)C=C(O)C=C1                                                                                                                                                                                                              :      4.4135:      9.5770:      8.7257:      0.8513:      0.0000:    YES   
*:          14408:CCOC(CC1=CC=CC=C1)OCC                                                                                                                                                                                                                :      2.0572:      5.0200:      6.1209:     -1.1009:      0.0000:    YES   
*:          14411:CCCCCCC1=CC(=CC(=C1)O)O                                                                                                                                                                                                              :      4.2957:      9.5770:      8.5956:      0.9814:      0.0000:    YES   
*:          14417:C[CH]1C=CCC[CH]1CC(=C)OC(C)=O                                                                                                                                                                                                        :      1.0891:      2.2880:      5.0506:     -2.7626:      0.0000:    YES   
*:          14428:C=CCOC(=O)CCCCC(=O)OCC=C                                                                                                                                                                                                             :      3.5941:      5.7750:      7.8199:     -2.0449:      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   
*:          14432:OC(=O)[CH](CC[CH](CC=C)C(O)=O)CC=C                                                                                                                                                                                                   :      4.5212:     10.5380:      8.8449:      1.6931:      0.0000:    YES   
*:          14440:CCOC(=O)[CH]([CH](C(C)=O)C(=O)OCC)C(C)=O                                                                                                                                                                                             :      4.7129:     12.3550:      9.0568:      3.2982:      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   
*:          14452:CCCCCCC1=CC=CC(=N1)C                                                                                                                                                                                                                 :      0.2386:      4.4510:      4.1102:      0.3408:      0.0000:    YES   
*:          14468:CC(C)CNCCC1=CC=CC=C1                                                                                                                                                                                                                 :      2.3042:      5.3800:      6.3939:     -1.0139:      0.0000:    YES   
*:          14474:CN(C)CCOC1=C(C)C=CC=C1C                                                                                                                                                                                                              :      2.8756:      6.5920:      7.0256:     -0.4336:      0.0000:    YES   
*:          14481:CCCCNC[CH](O)C1=CC=CC=C1                                                                                                                                                                                                             :      4.7064:      9.8150:      9.0495:      0.7655:      0.0000:    YES   
*:          14488:CCOC(=O)C1=C(C)NC=C1C(C)(C)C                                                                                                                                                                                                         :      3.9744:      6.6560:      8.2403:     -1.5843:      0.0000:    YES   
*:          14491:CCNC[CH](O)CC1=C(OC)C=CC=C1                                                                                                                                                                                                          :      6.2132:     11.1670:     10.7154:      0.4516:      0.0000:    YES   
*:          14493:CC(C)C1=CC(=C(C=C1)C(C)C)S(N)(=O)=O                                                                                                                                                                                                  :      3.8980:      5.7960:      8.1558:     -2.3598:      0.0000:    YES   
*:          14500:CNCCC1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                          :      7.5679:      9.4330:     12.2130:     -2.7800:      0.0000:    YES   
*:          14514:CCN(CC)CCNC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                  :      6.2923:     10.7190:     10.8029:     -0.0839:      0.0001:    YES   
*:          14522:CC(C)OCCCNC1=NC2=C(C=NN2C)C(=N1)O                                                                                                                                                                                                    :     10.7463:     13.3630:     15.7269:     -2.3639:      0.0001:    YES   
*:          14529:CCCCCCCSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                                         :      8.1310:      8.8100:     12.8355:     -4.0255:      0.0001:    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   
*:          14538:CN(C)CC1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                         :      7.4485:     12.7750:     12.0811:      0.6939:      0.0000:    YES   
*:          14545:C1CN(CCO1)CC#CCN2CCOCC2                                                                                                                                                                                                              :      5.5728:     12.9070:     10.0074:      2.8996:      0.0001:    YES   
*:          14548:CN(C)CC1=C(O)C(=CC(=C1)O)CN(C)C                                                                                                                                                                                                      :     10.0175:     16.7570:     14.9212:      1.8358:      0.0000:    YES   
*:          14553:CC(=O)CC(C)=NCCN=C(C)CC(C)=O                                                                                                                                                                                                         :      2.9682:      9.2250:      7.1280:      2.0970:      0.0000:    YES   
*:          14558:CCC1([CH](C)CC(C)C)C(=O)NC(=O)NC1=O                                                                                                                                                                                                  :      7.0365:     11.9510:     11.6256:      0.3254:      0.0000:    YES   
*:          14564:CCOC(=O)N1CC(=C(C)CN1C(=O)OCC)C                                                                                                                                                                                                      :      7.2824:      7.3690:     11.8975:     -4.5285:      0.0000:    YES   
*:          14565:C[CH](O)CN(C[CH](C)O)S(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                         :     11.4545:     14.5240:     16.5099:     -1.9859:      0.0001:    YES   
*:          14569:O=C(OCCOC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                                       :      7.5599:     13.3120:     12.2042:      1.1078:      0.0000:    YES   
*:          14573:C=CCNC(=S)N1CCN(CC1)C(=S)NCC=C                                                                                                                                                                                                       :      6.7947:     10.4170:     11.3583:     -0.9413:      0.0001:    YES   
*:          14574:CCN(CC)CCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                         :     10.4371:     15.6330:     15.3851:      0.2479:      0.0001:    YES   
*:          14586:CC(C)[CH]1CC[CH](C)C[C]1(O)C#C                                                                                                                                                                                                       :      1.2039:      5.4790:      5.1774:      0.3016:      0.0001:    YES   
*:          14587:OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C(=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                                                                                  :     18.7323:     17.0970:     24.5556:     -7.4586:      0.0001:    YES   
*:          14593:O=C(OC1CCCC1)C2CCCCC2                                                                                                                                                                                                                :      1.2887:      3.3600:      5.2712:     -1.9112:      0.0000:    YES   
*:          14598:CC(=O)OC[CH]1[CH](C=C(C)C)C1(C)C                                                                                                                                                                                                     :      1.6187:      2.9870:      5.6360:     -2.6490:      0.0000:    YES   
*:          14601:C[CH](CCC=C(C)C)CC=CC(O)=O                                                                                                                                                                                                           :      1.6576:      5.3440:      5.6791:     -0.3351:      0.0000:    YES   
*:          14608:C=CCOCCC(OCC=C)OCC=C                                                                                                                                                                                                                 :      2.8527:      5.6270:      7.0003:     -1.3733:      0.0000:    YES   
*:          14612:OC(=O)CCCCCCCCC=CC(O)=O                                                                                                                                                                                                              :      3.6603:     10.6110:      7.8930:      2.7180:      0.0000:    YES   
*:          14613:CCOC(=O)C(=CCC(C)C)C(=O)OCC                                                                                                                                                                                                          :      3.2850:      6.0480:      7.4782:     -1.4302:      0.0000:    YES   
*:          14614:CC(=O)OCC1CCC(CC1)COC(C)=O                                                                                                                                                                                                           :      2.6792:      5.8730:      6.8085:     -0.9355:      0.0000:    YES   
*:          14615:CCOC(=O)C([CH](C)C=CC)C(=O)OCC                                                                                                                                                                                                       :      3.2324:      5.5730:      7.4201:     -1.8471:      0.0000:    YES   
*:          14618:CCOC(=O)C([CH]1CCCCO1)C(=O)OCC                                                                                                                                                                                                       :      4.1954:      8.8300:      8.4847:      0.3453:      0.0000:    YES   
*:          14619:CC1(C)OC[CH](O1)[CH]2O[CH]3OC(C)(C)O[CH]3[CH]2O                                                                                                                                                                                      :      7.0145:     15.7570:     11.6012:      4.1558:      0.0002:    YES   
*:          14620:CCOC(=O)CC(CC(=O)OCC)C(=O)OCC                                                                                                                                                                                                        :      5.8062:      8.3870:     10.2654:     -1.8784:      0.0000:    YES   
*:          14621:CC(C)(C)OOC(=O)C=CC(=O)OOC(C)(C)C                                                                                                                                                                                                    :      2.4037:      5.3130:      6.5039:     -1.1909:      0.0001:    YES   
*:          14627:CC1(C)O[CH]2CO[CH]3OC(C)(C)O[C]3(CO)[CH]2O1                                                                                                                                                                                          :      6.7922:     15.7570:     11.3555:      4.4015:      0.0002:    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   
*:          14649:CCCC[CH](CC)CNC(=O)C=CC(O)=O                                                                                                                                                                                                         :      5.6135:     12.3570:     10.0524:      2.3046:      0.0000:    YES   
*:          14650:CCCCN(CCCC)C(=O)C=CC(O)=O                                                                                                                                                                                                            :      5.3862:     12.1380:      9.8011:      2.3369:      0.0000:    YES   
*:          14653:CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O                                                                                                                                                                                                       :      6.5763:     11.9390:     11.1168:      0.8222:      0.0000:    YES   
*:          14655:COC(=O)CCN(CCC(=O)OC)CCC(=O)OC                                                                                                                                                                                                       :      8.3536:     11.9390:     13.0817:     -1.1427:      0.0000:    YES   
*:          14656:CCOC(=O)O[CH](C)CNC(=O)[CH](C)OC(=O)OCC                                                                                                                                                                                              :     11.0974:     10.2930:     16.1150:     -5.8220:      0.0000:    YES   
*:          14657:CC1=CSC=[N+]1CCC2CCCCC2                                                                                                                                                                                                              :      7.8966:      9.5390:     12.5765:     -3.0375:      0.0000:    YES   
*:          14661:CCCCNC1=NC(=NC2=C1N=NN2CCCC)N                                                                                                                                                                                                        :     10.1506:     11.0440:     15.0683:     -4.0243:      0.0001:    YES   
*:          14671:CCN(CC)C(=O)C1CCN(CC1)C(C)=O                                                                                                                                                                                                         :      5.5599:      9.9430:      9.9932:     -0.0502:      0.0000:    YES   
*:          14675:CCCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                                     :      9.0469:     10.8860:     13.8482:     -2.9622:      0.0000:    YES   
*:          14676:CNC(=O)O[CH](C)[CH]1CCCC[CH]1OC(=O)NC                                                                                                                                                                                                :      9.6588:      9.2830:     14.5247:     -5.2417:      0.0001:    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   
*:          14681:CCCCCCCCCCSC1=NNC(=S)S1                                                                                                                                                                                                              :      2.1088:      5.5320:      6.1779:     -0.6459:      0.0001:    YES   
*:          14682:C1CCC(CC1)CCCCCC2=NN=NN2                                                                                                                                                                                                             :      2.9467:      5.2960:      7.1041:     -1.8081:      0.0000:    YES   
*:          14687:CC(C)NCCCCCSC1=NC(=NC=C1)N                                                                                                                                                                                                           :      7.3988:      8.2900:     12.0261:     -3.7361:      0.0001:    YES   
*:          14689:C=CCNC(=N)SCCCCSC(=N)NCC=C                                                                                                                                                                                                           :      8.1866:     14.8100:     12.8970:      1.9130:      0.0001:    YES   
*:          14692:OC1CCC(CC1)C2CCCCC2                                                                                                                                                                                                                  :      0.0536:      4.9280:      3.9058:      1.0222:      0.0000:    YES   
*:          14693:O[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                                              :     -0.1131:      4.9280:      3.7215:      1.2065:      0.0000:    YES   
*:          14697:CC(C)[CH]1CCC[CH](C(C)C)C1=O                                                                                                                                                                                                         :     -0.8967:      3.5530:      2.8552:      0.6978:      0.0000:    YES   
*:          14698:CC[CH]1CC[CH](C(=O)C1)C(C)(C)C                                                                                                                                                                                                       :     -0.1585:      3.5530:      3.6713:     -0.1183:      0.0000:    YES   
*:          14703:CC1CCC(CC1)[CH](C)CC(C)=O                                                                                                                                                                                                            :     -0.7641:      3.5530:      3.0018:      0.5512:      0.0000:    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   
*:          14710:CC1(C)O[CH]2O[CH]([CH](COS(C)(=O)=O)OS(C)(=O)=O)[CH](OS(C)(=O)=O)[CH]2O1                                                                                                                                                             :     15.4460:     20.0090:     20.9225:     -0.9135:      0.0001:    YES   
*:          14725:CC(C)[C](C)(O)C#C[C](C)(O)C(C)C                                                                                                                                                                                                      :      3.4949:      6.8570:      7.7103:     -0.8533:      0.0001:    YES   
*:          14741:CCCCCCCCCC(=O)OC=C                                                                                                                                                                                                                   :      1.4607:      1.9510:      5.4614:     -3.5104:      0.0000:    YES   
*:          14742:C[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                                            :      1.6650:      3.9000:      5.6872:     -1.7872:      0.0000:    YES   
*:          14744:CCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                                               :      1.2416:      3.9000:      5.2192:     -1.3192:      0.0000:    YES   
*:          14748:C[CH](CCOCC=O)CCC=C(C)C                                                                                                                                                                                                              :      0.2020:      4.1260:      4.0698:      0.0562:      0.0000:    YES   
*:          14751:CCOC(=O)[CH](C(C)C)C(=O)CC(C)C                                                                                                                                                                                                       :      1.3294:      6.0670:      5.3162:      0.7508:      0.0000:    YES   
*:          14754:CCCC(=O)OCCCC[CH]1CCCO1                                                                                                                                                                                                              :      1.7842:      5.9590:      5.8190:      0.1400:      0.0000:    YES   
*:          14757:CCCCCCC(=O)OC[CH]1CCCO1                                                                                                                                                                                                              :      1.7842:      5.9590:      5.8190:      0.1400:      0.0000:    YES   
*:          14758:CCCCCC[C](C)(OC(C)=O)C(C)=O                                                                                                                                                                                                          :      1.4400:      5.2170:      5.4385:     -0.2215:      0.0000:    YES   
*:          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   
*:          14771:CCC[CH](C)C(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                        :      3.7555:      5.5190:      7.9983:     -2.4793:      0.0000:    YES   
*:          14784:CCCCOCCOCCOC(=O)CC(C)=O                                                                                                                                                                                                              :      1.8486:     10.1760:      5.8902:      4.2858:      0.0000:    YES   
*:          14787:CC1(C)OC[CH](O1)[CH](O)[CH](O)[CH]2COC(C)(C)O2                                                                                                                                                                                       :      9.6852:     13.8830:     14.5538:     -0.6708:      0.0001:    YES   
*:          14792:CCCCC(C)(C)[CH](C#C)N(C)C                                                                                                                                                                                                            :      0.9197:      4.2370:      4.8632:     -0.6262:      0.0001:    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   
*:          14810:CN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                                            :      4.2094:      7.8570:      8.5001:     -0.6431:      0.0000:    YES   
*:          14811:CCN[CH](CCC1CCCCC1)C(O)=O                                                                                                                                                                                                            :      4.2094:      7.8570:      8.5001:     -0.6431:      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   
*:          14815:CCCCCCOC(=O)N1CCCCC1                                                                                                                                                                                                                 :      1.8169:      6.0910:      5.8552:      0.2358:      0.0000:    YES   
*:          14819:CCCCCC[C](C)(CC(N)=O)CC(O)=O                                                                                                                                                                                                         :      4.5969:     11.9710:      8.9285:      3.0425:      0.0000:    YES   
*:          14820:CCCCCCC1OCC(CC)(CO1)[N+]([O-])=O                                                                                                                                                                                                     :      1.3951:      6.7880:      5.3889:      1.3991:      0.0000:    YES   
*:          14824:CCCCCC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                                        :     11.2545:     18.5610:     16.2887:      2.2723:      0.0001:    YES   
*:          14830:CCCCCCCCCCC=C                                                                                                                                                                                                                        :     -1.3683:     -0.2920:      2.3338:     -2.6258:      0.0000:    YES   
*:          14831:C[CH](CCNCCC#N)CC(C)(C)C                                                                                                                                                                                                             :      3.6511:      7.0540:      7.8829:     -0.8289:      0.0001:    YES   
*:          14836:C1CCN(CC1)CC[CH]2CCCCN2                                                                                                                                                                                                              :      3.6854:      7.8100:      7.9209:     -0.1109:      0.0000:    YES   
*:          14839:CN(C)C[CH]1CCC[CH](CN(C)C)C1=O                                                                                                                                                                                                       :      4.0929:     10.6540:      8.3713:      2.2827:      0.0000:    YES   
*:          14841:CCN(CC)CCOC(=O)N1CCCCC1                                                                                                                                                                                                              :      4.3059:      9.6420:      8.6068:      1.0352:      0.0000:    YES   
*:          14842:CNC(=O)CCCCCCCCC(=O)NC                                                                                                                                                                                                               :      6.3403:     10.0250:     10.8559:     -0.8309:      0.0000:    YES   
*:          14843:N[CH](CCCCNC1CCCCC1)C(O)=O                                                                                                                                                                                                           :      6.0900:     11.8450:     10.5792:      1.2658:      0.0000:    YES   
*:          14845:C(CN1CCOCC1)OCCN2CCOCC2                                                                                                                                                                                                              :      6.0041:     13.7570:     10.4842:      3.2728:      0.0000:    YES   
*:          14847:CCOC(=O)NCCCCCCNC(=O)OCC                                                                                                                                                                                                             :      8.4959:      8.9280:     13.2390:     -4.3110:      0.0000:    YES   
*:          14850:CC(C)NC(=O)OCCOCCOC(=O)NC(C)C                                                                                                                                                                                                        :      8.6038:     10.9830:     13.3583:     -2.3753:      0.0000:    YES   
*:          14851:OCCN(CCO)C(=O)CCC(=O)N(CCO)CCO                                                                                                                                                                                                       :     10.1490:     18.3360:     15.0666:      3.2694:      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   
*:          14855:CC(C)(C)C(=O)C(C)(C)C(C)(C)C                                                                                                                                                                                                         :     -0.2164:      3.1970:      3.6072:     -0.4102:      0.0000:    YES   
*:          14858:CCCCCCCCC(=O)C(C)C                                                                                                                                                                                                                   :     -0.4423:      3.1970:      3.3575:     -0.1605:      0.0000:    YES   
*:          14862:CO[CH]1C[CH](C)CC[CH]1C(C)(C)C                                                                                                                                                                                                       :     -0.9188:      2.1900:      2.8307:     -0.6407:      0.0000:    YES   
*:          14867:CC(C)(C)C[C](C)(C(O)=O)C(C)(C)C                                                                                                                                                                                                      :      2.0651:      5.0310:      6.1296:     -1.0986:      0.0000:    YES   
*:          14873:CCCCCC[C]1(C)OCC[CH](C)O1                                                                                                                                                                                                            :      1.2251:      3.5440:      5.2008:     -1.6568:      0.0000:    YES   
*:          14881:CCCCCC(CCCCC)C(O)=O                                                                                                                                                                                                                  :      1.2957:      5.0310:      5.2790:     -0.2480:      0.0000:    YES   
*:          14888:CCCCCCCCCCCOC=O                                                                                                                                                                                                                      :     -0.6245:      2.3890:      3.1561:     -0.7671:      0.0000:    YES   
*:          14892:CCCCCCCC(=O)OCCCC                                                                                                                                                                                                                    :      1.1815:      2.6480:      5.1527:     -2.5047:      0.0000:    YES   
*:          14900:CC[CH](CC(C)C)C(=O)OCC(C)C                                                                                                                                                                                                           :      0.8679:      2.6480:      4.8060:     -2.1580:      0.0000:    YES   
*:          14902:CCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                                 :     -0.1040:      3.5440:      3.7315:     -0.1875:      0.0000:    YES   
*:          14909:CCCCCC1(C)OCC(C)(C)CO1                                                                                                                                                                                                               :      0.7613:      3.5440:      4.6881:     -1.1441:      0.0000:    YES   
*:          14913:CO[CH](C[CH](C)CC(C)(C)C)CC(O)=O                                                                                                                                                                                                     :      2.5820:      7.0860:      6.7010:      0.3850:      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   
*:          14933:CCCCCCCC(=O)N(CC)CC                                                                                                                                                                                                                  :      1.7396:      6.2840:      5.7697:      0.5143:      0.0000:    YES   
*:          14937:CCCCCCCC(=O)NCCCC                                                                                                                                                                                                                    :      2.1636:      6.5020:      6.2384:      0.2636:      0.0000:    YES   
*:          14938:CCCCCCCC(=O)NCC(C)C                                                                                                                                                                                                                  :      2.1051:      6.5020:      6.1738:      0.3282:      0.0000:    YES   
*:          14943:CCCCN(CCCC)CC1OCCO1                                                                                                                                                                                                                  :      2.3291:      7.0950:      6.4214:      0.6736:      0.0000:    YES   
*:          14944:CCCCCCCCC[C](C)(O)C(N)=O                                                                                                                                                                                                             :      3.3331:      7.5270:      7.5314:     -0.0044:      0.0000:    YES   
*:          14945:CCCCCCCCCC[CH](N)C(O)=O                                                                                                                                                                                                              :      3.3394:      7.7190:      7.5384:      0.1806:      0.0000:    YES   
*:          14947:CCCCCCCCC[C](C)(N)C(O)=O                                                                                                                                                                                                             :      3.3331:      7.7190:      7.5314:      0.1876:      0.0000:    YES   
*:          14955:CCCCCCCCCCCN1N=NNC1=N                                                                                                                                                                                                                :      4.8760:      8.8210:      9.2371:     -0.4161:      0.0000:    YES   
*:          14956:CCCCCCCCCCCC                                                                                                                                                                                                                         :     -1.6476:     -0.9710:      2.0250:     -2.9960:      0.0000:    YES   
*:          14959:CCCCCCCCCCCC(=O)NN                                                                                                                                                                                                                   :      2.8704:      9.1000:      7.0199:      2.0801:      0.0000:    YES   
*:          14961:CCCN1CCN(CCCCO)C[CH]1C                                                                                                                                                                                                               :      4.6495:     11.6740:      8.9867:      2.6873:      0.0000:    YES   
*:          14969:CCCCN(CCCC)S(=O)(=O)N1CCOCC1                                                                                                                                                                                                         :      5.7472:      7.5560:     10.2002:     -2.6442:      0.0000:    YES   
*:          14971:CCCCCNC(=N)C(=N)NCCCCC                                                                                                                                                                                                               :      6.0594:     10.3640:     10.5454:     -0.1814:      0.0000:    YES   
*:          14976:CCCC(O)(CCC)CC(C)(C)C                                                                                                                                                                                                                :      1.0043:      4.0160:      4.9568:     -0.9408:      0.0000:    YES   
*:          14980:CCCCCC(O)(CCC)CCC                                                                                                                                                                                                                    :      0.9485:      4.0160:      4.8951:     -0.8791:      0.0000:    YES   
*:          14984:CCC(CC)(CC)[CH](O)CC(C)C                                                                                                                                                                                                             :      0.8662:      4.0160:      4.8041:     -0.7881:      0.0000:    YES   
*:          14987:CCCCCC[CH](C)[CH](CC)CO                                                                                                                                                                                                              :     -1.1051:      4.0160:      2.6248:      1.3912:      0.0000:    YES   
*:          14990:CCC[C](C)(O)CC[C](C)(O)CCC                                                                                                                                                                                                           :      3.0272:      5.6540:      7.1931:     -1.5391:      0.0000:    YES   
*:          14995:CCCCCCCCCCCCS(O)(=O)=O                                                                                                                                                                                                               :      3.3152:      6.5470:      7.5115:     -0.9645:      0.0000:    YES   
*:          15000:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                :     15.7241:     17.0280:     21.2300:     -4.2020:      0.0001:    YES   
*:          15004:CCCCCCCCN(CC)CC                                                                                                                                                                                                                      :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15008:CCCCCCCCCCCNC                                                                                                                                                                                                                        :      1.2654:      3.5480:      5.2454:     -1.6974:      0.0000:    YES   
*:          15009:CCCCN(CCCC)CCCC                                                                                                                                                                                                                      :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15012:CCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                                            :      7.9294:     15.5470:     12.6127:      2.9343:      0.0000:    YES   
*:          15017:C[CH](O)CN(CCO)CCN(CCO)C[CH](C)O                                                                                                                                                                                                     :     10.3461:     15.6290:     15.2844:      0.3446:      0.0000:    YES   
*:          15020:C[CH]1CN(CCCN)[CH](C)CN1CCCN                                                                                                                                                                                                         :      7.4884:     15.2120:     12.1251:      3.0869:      0.0001:    YES   
*:          15024:CCC[N+](CCC)(CCC)CCC                                                                                                                                                                                                                 :      4.9276:     11.5950:      9.2941:      2.3009:      0.0000:    YES   
*:          15028:C[N+](C)(C)CCC[N+]12CN3CN(CN(C3)C1)C2                                                                                                                                                                                                :     20.7902:     14.1300:     26.8307:    -12.7007:      0.0001:    YES   
*:          15029:CC[N+]1(CC)CC[N+](CC)(CC)CC1                                                                                                                                                                                                         :     11.4878:     17.7670:     16.5467:      1.2203:      0.0000:    YES   
*:          15030:CCCCCCCCCC[N+](C)(C)N                                                                                                                                                                                                                :      6.4427:     14.1920:     10.9691:      3.2229:      0.0000:    YES   
*:          15031:CCN(CC)CCN(N)CCN(CC)CC                                                                                                                                                                                                               :      8.0012:     13.0290:     12.6921:      0.3369:      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   
*:          15040:[N-]=[N+]=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                :      3.5842:      5.4930:      7.8090:     -2.3160:      0.0001:    YES   
*:          15042:[O-][N+](=O)C1=CC=C2C(=C1)OC3=C2C=C(C=C3)[N+]([O-])=O                                                                                                                                                                                :      7.2624:      9.1940:     11.8753:     -2.6813:      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   
*:          15048:O=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                        :      3.4639:      8.4650:      7.6759:      0.7891:      0.0001:    YES   
*:          15051:O=C1NC(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                       :      5.4458:      9.0010:      9.8670:     -0.8660:      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   
*:          15068:[O-][N+](=O)C1=CC(=C(OC2=C(C=CC=C2)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                                                    :      7.6874:     11.1400:     12.3452:     -1.2052:      0.0001:    YES   
*:          15069:[O-][N+](=O)C1=CC=C(OC2=C(C=CC=C2[N+]([O-])=O)[N+]([O-])=O)C=C1                                                                                                                                                                      :      7.7780:     11.1400:     12.4453:     -1.3053:      0.0001:    YES   
*:          15070:[O-][N+](=O)C1=CC(=C(OC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                    :      7.7745:     11.1400:     12.4415:     -1.3015:      0.0001:    YES   
*:          15075:N#CC(=CC=CC1=CC=CC=C1)C#N                                                                                                                                                                                                            :      4.2669:      7.7620:      8.5637:     -0.8017:      0.0001:    YES   
*:          15077:C1=CN=C2C=CC3=C(C=CC=N3)C2=C1                                                                                                                                                                                                        :      4.0673:     10.0560:      8.3430:      1.7130:      0.0001:    YES   
*:          15083:OC1=NC2=C(C=C1)C=C3C=CC=CC3=N2                                                                                                                                                                                                       :      4.6739:     14.0390:      9.0137:      5.0253:      0.0001:    YES   
*:          15086:[O-][N+]1=C2C=CC=CC2=[N+]([O-])C3=C1C=CC=C3                                                                                                                                                                                          :      2.8973:     17.5560:      7.0496:     10.5064:      0.0001:    YES   
*:          15094:OC(=O)C1=C(SC2=CC=C(C=N2)[N+]([O-])=O)C=CC=C1                                                                                                                                                                                        :      5.5782:     12.8960:     10.0134:      2.8826:      0.0001:    YES   
*:          15102:[O-][N+](=O)C1=CC=C(OC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                                                                                  :      6.1596:      8.7380:     10.6561:     -1.9181:      0.0001:    YES   
*:          15104:[O-][N+](=O)C1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                          :      7.1816:     11.4110:     11.7860:     -0.3750:      0.0001:    YES   
*:          15112:N#CC1(C#N)[CH]2CC[CH](C=C2)C1(C#N)C#N                                                                                                                                                                                                :      8.3135:     14.5670:     13.0374:      1.5296:      0.0002:    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   
*:          15129:O=S1(=O)C2=CC=CC=C2OC3=C1C=CC=C3                                                                                                                                                                                                     :      3.7616:      7.6060:      8.0051:     -0.3991:      0.0001:    YES   
*:          15132:OC(=O)C1=C2C(=CC=C1)C=CC=C2C(O)=O                                                                                                                                                                                                    :      6.6144:     12.6720:     11.1589:      1.5131:      0.0000:    YES   
*:          15142:CC1=C(C#N)C(=C2C=CC=CC2=C1)O                                                                                                                                                                                                         :      5.7087:      9.2340:     10.1576:     -0.9236:      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   
*:          15166:CC(=O)OC1=CC=C(C=C1)N2C(=O)C=CC2=O                                                                                                                                                                                                   :      7.2819:      9.4070:     11.8969:     -2.4899:      0.0000:    YES   
*:          15170:N1C2=CC=CC=C2SC3=C1C=CC=C3                                                                                                                                                                                                           :      3.4348:      7.5560:      7.6438:     -0.0878:      0.0001:    YES   
*:          15178:OC1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                                                                                                        :      8.0890:     15.2020:     12.7891:      2.4129:      0.0001:    YES   
*:          15185:OC1=CC=C(NC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1                                                                                                                                                                               :      7.8164:     13.4290:     12.4878:      0.9412:      0.0001:    YES   
*:          15190:OC(=O)C1=CC=C(NC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                :     11.6325:     18.1080:     16.7067:      1.4013:      0.0001:    YES   
*:          15195:[O-][N+](=O)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                               :      7.7553:     14.0770:     12.4203:      1.6567:      0.0001:    YES   
*:          15204:N#C[CH](C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                                      :      2.9775:      9.5830:      7.1382:      2.4448:      0.0001:    YES   
*:          15208:CC1=CC(=C(C#N)C(=N1)O)C2=CC=CC=C2                                                                                                                                                                                                    :      6.3764:     12.2210:     10.8958:      1.3252:      0.0001:    YES   
*:          15209:OC1=C(C=CC=C1)C2=NC3=CC=CC=C3N2                                                                                                                                                                                                      :      5.4211:     11.5330:      9.8397:      1.6933:      0.0001:    YES   
*:          15211:O=C1NN(C2=CC=CC=C2)C3=C1C=CC=C3                                                                                                                                                                                                      :      5.6326:      9.9240:     10.0735:     -0.1495:      0.0001:    YES   
*:          15215:OC(=O)C1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                    :      5.3046:      9.5290:      9.7110:     -0.1820:      0.0000:    YES   
*:          15216:NC1=CC=C2C(=C1)CC3=C2C=CC(=C3)[N+]([O-])=O                                                                                                                                                                                           :      5.6978:      9.6330:     10.1456:     -0.5126:      0.0001:    YES   
*:          15218:CCC1=NC2=C(N1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                                 :      6.7021:     11.4880:     11.2559:      0.2321:      0.0001:    YES   
*:          15219:O=C(CC(=O)C1=CC=CN=C1)C2=CC=CN=C2                                                                                                                                                                                                    :      5.0607:     14.6500:      9.4412:      5.2088:      0.0000:    YES   
*:          15221:[O-][N+](=O)C1=CC=CC(=C1)C=CC2=CC=NC=C2                                                                                                                                                                                              :      4.3706:      9.1940:      8.6783:      0.5157:      0.0001:    YES   
*:          15224:NNC(=O)C1=C2OC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                                    :      9.0757:     14.2720:     13.8799:      0.3921:      0.0001:    YES   
*:          15227:OC1=C(C=CC=C1)N=CC2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                                           :      4.2801:     10.3940:      8.5783:      1.8157:      0.0001:    YES   
*:          15229:OC1=CC=C(C=C1)N=CC2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                                           :      4.1930:     10.3940:      8.4820:      1.9120:      0.0001:    YES   
*:          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   
*:          15249:N(SC1=NC2=C(S1)C=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                   :      6.0028:     10.0410:     10.4828:     -0.4418:      0.0001:    YES   
*:          15256:[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)N=O)C=C1                                                                                                                                                                                     :     11.0662:     14.3380:     16.0805:     -1.7425:      0.0001:    YES   
*:          15258:[O-][N+](=O)C1=CC=C(NC(=S)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                            :      8.4499:     12.1260:     13.1882:     -1.0622:      0.0001:    YES   
*:          15264:NC1=NC=NC2=C1C(=NN2C3=CC=CC=C3)CC#N                                                                                                                                                                                                  :     10.9855:     18.9390:     15.9913:      2.9477:      0.0001:    YES   
*:          15274:C1C2=CC=CC=C2OC3=C1C=CC=C3                                                                                                                                                                                                           :      2.8732:      4.3210:      7.0229:     -2.7019:      0.0000:    YES   
*:          15289:OC1=CC=C(C=C1)C(=O)C2=C(O)C=CC=C2                                                                                                                                                                                                    :      5.5109:     10.5770:      9.9390:      0.6380:      0.0000:    YES   
*:          15293:O=C(C=CC1=CC=CO1)C=CC2=CC=CO2                                                                                                                                                                                                        :      3.0087:      7.5610:      7.1727:      0.3883:      0.0000:    YES   
*:          15294:OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                                      :      4.5944:      5.7750:      8.9257:     -3.1507:      0.0000:    YES   
*:          15295:C[CH]1OC(=O)C2=C(O1)C=C3C=CC=CC3=C2                                                                                                                                                                                                  :      5.1005:      7.0540:      9.4853:     -2.4313:      0.0001:    YES   
*:          15298:OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O                                                                                                                                                                                                    :      5.1984:     10.5770:      9.5935:      0.9835:      0.0000:    YES   
*:          15303:OC1=C(C=CC=C1)C(=O)CC(=O)C2=CC=CS2                                                                                                                                                                                                   :      4.3063:     10.0320:      8.6073:      1.4247:      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   
*:          15326:C1=CC=C(C=C1)C=CC2=CC=CC=N2                                                                                                                                                                                                          :      1.5352:      6.7900:      5.5437:      1.2463:      0.0000:    YES   
*:          15328:OC1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                                                                         :      2.8600:      7.9910:      7.0083:      0.9827:      0.0000:    YES   
*:          15330:O=CNC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      4.3480:      9.1880:      8.6534:      0.5346:      0.0000:    YES   
*:          15339:ON=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      3.0448:      7.5410:      7.2126:      0.3284:      0.0001:    YES   
*:          15343:OC1=CC=C(C=C1)C=NC2=CC=CC=C2                                                                                                                                                                                                         :      3.2255:      7.9910:      7.4124:      0.5786:      0.0000:    YES   
*:          15347:OC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                                      :      5.3418:     11.9710:      9.7521:      2.2189:      0.0000:    YES   
*:          15349:OC1=CC=CC(=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                                      :      5.4290:     11.9710:      9.8484:      2.1226:      0.0000:    YES   
*:          15359:OC(=O)CC1=CC(=NC=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.2971:     11.3530:      8.5971:      2.7559:      0.0000:    YES   
*:          15360:N[C]1(CC2=CC=CC3=CC=CC1=C23)C(O)=O                                                                                                                                                                                                   :      5.6313:     11.3660:     10.0721:      1.2939:      0.0001:    YES   
*:          15367:COC1=C(N2CC2)C(=O)C3=CC=CC=C3C1=O                                                                                                                                                                                                    :      6.0456:     10.9280:     10.5301:      0.3979:      0.0001:    YES   
*:          15372:OC(=O)C(NC1=CC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                                                                                :      8.6432:     15.3470:     13.4019:      1.9451:      0.0001:    YES   
*:          15376:CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                                    :      6.6057:      8.8860:     11.1493:     -2.2633:      0.0001:    YES   
*:          15381:S=C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.4942:      6.6660:      6.6039:      0.0621:      0.0001:    YES   
*:          15382:CC1=CC=C2C=CC=CC2=C1CSC#N                                                                                                                                                                                                            :      4.1265:      6.4190:      8.4085:     -1.9895:      0.0001:    YES   
*:          15387:OC1=C(C=CC=C1)C=NNC(=O)C2=CC=NC=C2                                                                                                                                                                                                   :      7.4093:     16.1860:     12.0378:      4.1482:      0.0001:    YES   
*:          15394:[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=CC=C2)C=C1                                                                                                                                                                                          :      9.0742:     12.3590:     13.8783:     -1.5193:      0.0001:    YES   
*:          15398:NC(=S)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                               :      8.3753:     13.7990:     13.1057:      0.6933:      0.0001:    YES   
*:          15399:OC1=C(C=CC=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                 :      6.6453:     13.4270:     11.1931:      2.2339:      0.0001:    YES   
*:          15402:OC1=CC(=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)O                                                                                                                                                                              :      9.2143:     17.4100:     14.0332:      3.3768:      0.0001:    YES   
*:          15403:NC(=S)NN=C1CC2=CC=CC3=CC=CC1=C23                                                                                                                                                                                                     :      5.2426:      8.7900:      9.6424:     -0.8524:      0.0001:    YES   
*:          15412:CC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                            :      1.0023:      3.3400:      4.9545:     -1.6145:      0.0000:    YES   
*:          15415:N(C=NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      3.9776:      7.1600:      8.2438:     -1.0838:      0.0000:    YES   
*:          15418:CC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                         :      3.2778:      4.7900:      7.4703:     -2.6803:      0.0000:    YES   
*:          15421:N#CCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                            :      5.5903:      9.6480:     10.0267:     -0.3787:      0.0001:    YES   
*:          15423:N(N=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      3.6120:      6.3860:      7.8397:     -1.4537:      0.0000:    YES   
*:          15425:O=NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.9896:      6.4090:      8.2572:     -1.8482:      0.0000:    YES   
*:          15428:O=C(NC1=CC=CC=C1)NC2=CC=CC=C2                                                                                                                                                                                                        :      6.5299:      9.9550:     11.0655:     -1.1105:      0.0000:    YES   
*:          15434:O=C(NCC1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                        :      5.1634:     12.2890:      9.5548:      2.7342:      0.0000:    YES   
*:          15441:NC(=O)NC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                     :      7.7731:     12.0710:     12.4399:     -0.3689:      0.0000:    YES   
*:          15442:O[CH](C(=O)NC1=CC=CC=N1)C2=CC=CC=C2                                                                                                                                                                                                  :      6.6632:     12.9910:     11.2128:      1.7782:      0.0001:    YES   
*:          15443:O=C1N(CCCCC#N)C(=O)C2=C1C=CC=C2                                                                                                                                                                                                      :      5.6332:     10.6620:     10.0742:      0.5878:      0.0001:    YES   
*:          15447:NC(=O)SCC(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                  :      8.0954:     11.0000:     12.7962:     -1.7962:      0.0001:    YES   
*:          15449:CC1=CC=C(NSC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                                                                                            :      3.3417:      8.2440:      7.5409:      0.7031:      0.0001:    YES   
*:          15451:COC1=CC(=C(NC2=CC=CC=C2)C=C1)[N+]([O-])=O                                                                                                                                                                                            :      5.5602:      8.2710:      9.9934:     -1.7224:      0.0001:    YES   
*:          15458:CC1=C(NS(=O)(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=CC=C1                                                                                                                                                                                    :      5.6094:      8.9960:     10.0479:     -1.0519:      0.0001:    YES   
*:          15462:CC1=C(C=CC(=C1)O)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                          :     10.6342:     15.1030:     15.6029:     -0.4999:      0.0001:    YES   
*:          15467:CCOC(=O)C1=C(O)C2=CC(=CC(=C2N=C1)[N+]([O-])=O)OC                                                                                                                                                                                     :      9.3312:     12.7450:     14.1624:     -1.4174:      0.0001:    YES   
*:          15470:NC(=S)NC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.3372:      8.1750:      8.6414:     -0.4664:      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   
*:          15493:[O-][N+](=O)C1=C(NCNC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1                                                                                                                                                                                :      9.9086:      9.2530:     14.8008:     -5.5478:      0.0001:    YES   
*:          15499:NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC(=CC=C2O)[N+]([O-])=O                                                                                                                                                                                :     11.7874:     16.8790:     16.8779:      0.0011:      0.0001:    YES   
*:          15507:CC1=CC=C(CSC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                                    :      7.9564:     10.6970:     12.6426:     -1.9456:      0.0001:    YES   
*:          15508:S=C(NCNC(=S)C1=CC=NC=C1)C2=CC=NC=C2                                                                                                                                                                                                  :      6.6759:     14.2640:     11.2269:      3.0371:      0.0001:    YES   
*:          15510:CNC1=C2C=NN(C3=CC=C(C=C3)[N+]([O-])=O)C2=NC(=N1)C                                                                                                                                                                                    :     11.5681:     17.6200:     16.6355:      0.9845:      0.0001:    YES   
*:          15522:OC1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                                          :      3.2230:      8.5720:      7.4096:      1.1624:      0.0000:    YES   
*:          15524:OC1=CC=C(CC2=C(O)C=CC=C2)C=C1                                                                                                                                                                                                        :      4.1395:     11.2840:      8.4229:      2.8611:      0.0000:    YES   
*:          15525:OC1=C(OCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                          :      3.2230:      8.5720:      7.4096:      1.1624:      0.0000:    YES   
*:          15526:OC(=O)CCC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                        :      2.6421:      8.2420:      6.7675:      1.4745:      0.0000:    YES   
*:          15531:OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CS2                                                                                                                                                                                                    :      3.0771:      8.5900:      7.2484:      1.3416:      0.0001:    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   
*:          15540:C[C](O)(C(O)=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                   :      6.9590:      9.0490:     11.5399:     -2.4909:      0.0001:    YES   
*:          15546:CC(=O)C1=CC(=C(O)C=C1)C=C2CCOC2=O                                                                                                                                                                                                    :      5.8460:     12.2660:     10.3094:      1.9566:      0.0000:    YES   
*:          15557:C(CC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15558:C(NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      3.5497:      6.4720:      7.7708:     -1.2988:      0.0000:    YES   
*:          15561:C1=CC=C(C=C1)C=C[N+]2=CC=CC=C2                                                                                                                                                                                                       :      7.8009:     11.3990:     12.4706:     -1.0716:      0.0000:    YES   
*:          15563:C(CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      2.1832:      6.0790:      6.2601:     -0.1811:      0.0000:    YES   
*:          15578:CN1COC2=CC=C3C=CC=CC3=C2C1                                                                                                                                                                                                           :      4.1730:      6.9470:      8.4599:     -1.5129:      0.0001:    YES   
*:          15580:O[CH](CC1=CC=CN=C1)C2=CC=CC=C2                                                                                                                                                                                                       :      3.7831:     10.5160:      8.0288:      2.4872:      0.0000:    YES   
*:          15583:CN1COC2=C(C1)C=CC3=C2C=CC=C3                                                                                                                                                                                                         :      4.3862:      6.9470:      8.6956:     -1.7486:      0.0001:    YES   
*:          15584:NC1=CC=C(C=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                                                     :      5.3993:     11.2080:      9.8156:      1.3924:      0.0000:    YES   
*:          15590:O[CH](CN1C=CC=CC1=O)C2=CC=CC=C2                                                                                                                                                                                                      :      5.4346:     13.0100:      9.8546:      3.1554:      0.0000:    YES   
*:          15592:CNC(=O)OC1=C2C=CC=CC2=CC=C1C                                                                                                                                                                                                         :      6.9646:      8.4610:     11.5461:     -3.0851:      0.0000:    YES   
*:          15594:O=C1CC(CC(=O)N1)C=CC2=CC=CC=C2                                                                                                                                                                                                       :      3.4912:      8.7030:      7.7061:      0.9969:      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   
*:          15608:OC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)O                                                                                                                                                                                                :     11.7178:     18.5640:     16.8009:      1.7631:      0.0000:    YES   
*:          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   
*:          15611:CC(=O)C(=CNC(=O)C1=CC=CC=C1)C(C)=O                                                                                                                                                                                                   :      6.0238:     14.8150:     10.5061:      4.3089:      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   
*:          15614:COC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                 :      4.3799:      7.8600:      8.6887:     -0.8287:      0.0001:    YES   
*:          15617:CCOC(=O)C1=CN=C2C=CC(=CC2=C1O)OC                                                                                                                                                                                                     :      7.5734:     10.3410:     12.2191:     -1.8781:      0.0000:    YES   
*:          15621:COC(OC)C1=CC(=C2C=CC=CC2=N1)C(O)=O                                                                                                                                                                                                   :      6.7054:     13.9790:     11.2595:      2.7195:      0.0001:    YES   
*:          15622:CN(C(C)=O)C1=C2C(=CC=C1)C=CC=C2S(O)(=O)=O                                                                                                                                                                                            :      9.4039:     14.2390:     14.2428:     -0.0038:      0.0001:    YES   
*:          15623:CSCC[CH](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O                                                                                                                                                                                               :      8.6285:     13.2030:     13.3856:     -0.1826:      0.0001:    YES   
*:          15635:NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)N                                                                                                                                                                                                   :      8.7276:     15.8150:     13.4952:      2.3198:      0.0001:    YES   
*:          15637:CC1=NC(=NC(=C1)NC(=O)C2=CC=CC=C2)C                                                                                                                                                                                                   :      7.6937:     12.0940:     12.3522:     -0.2582:      0.0001:    YES   
*:          15651:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC=CN=C2                                                                                                                                                                                            :     10.4386:     14.7880:     15.3867:     -0.5987:      0.0001:    YES   
*:          15659:CN(C)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                  :      8.8725:     13.9470:     13.6553:      0.2917:      0.0001:    YES   
*:          15665:CCN(C1=CC=CC=C1)C2=C3N=CNC3=NC=N2                                                                                                                                                                                                    :      9.5674:     11.9790:     14.4235:     -2.4445:      0.0001:    YES   
*:          15666:CN1C=NC2=C(N=CN=C12)N(C)C3=CC=CC=C3                                                                                                                                                                                                  :      9.3743:     10.7720:     14.2101:     -3.4381:      0.0001:    YES   
*:          15668:CN(C)C1=C2N=CN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                  :      9.1190:     13.9390:     13.9279:      0.0111:      0.0001:    YES   
*:          15670:CC1=CC=C(CNC2=C3C=NNC3=NC=N2)C=C1                                                                                                                                                                                                    :      9.4902:     13.8700:     14.3383:     -0.4683:      0.0001:    YES   
*:          15671:CN(CC1=CC=CC=C1)C2=C3C=NNC3=NC=N2                                                                                                                                                                                                    :      9.2324:     12.6000:     14.0532:     -1.4532:      0.0001:    YES   
*:          15673:CC(=O)NC1=NC(=NC(=N1)NC(C)=O)C2=CC=CC=C2                                                                                                                                                                                             :     11.3521:     12.1650:     16.3966:     -4.2316:      0.0001:    YES   
*:          15679:NC1=NC2=C(N=CN2)C(=N1)SCCC3=CC=CC=C3                                                                                                                                                                                                 :      9.1599:     10.5190:     13.9730:     -3.4540:      0.0001:    YES   
*:          15681:CSC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N                                                                                                                                                                                                   :     10.0470:      9.3130:     14.9538:     -5.6408:      0.0001:    YES   
*:          15686:CC1=CC2=C(C=C1)C=C(C)C(=C2)C                                                                                                                                                                                                         :      1.0958:      3.1510:      5.0580:     -1.9070:      0.0000:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15691:CN(C)C1=CC=C(C=C1)C2=CC=NC=C2                                                                                                                                                                                                        :      4.6722:      8.0650:      9.0117:     -0.9467:      0.0000:    YES   
*:          15692:NC1=CC=C(CCC2=CC=NC=C2)C=C1                                                                                                                                                                                                          :      3.9562:      9.5300:      8.2202:      1.3098:      0.0000:    YES   
*:          15697:C(CC1=CC=NC=C1)CC2=CC=NC=C2                                                                                                                                                                                                          :      3.3641:      8.8390:      7.5657:      1.2733:      0.0000:    YES   
*:          15703:O[CH](CNC1=CC=CC=N1)C2=CC=CC=C2                                                                                                                                                                                                      :      5.7649:     13.6700:     10.2198:      3.4502:      0.0001:    YES   
*:          15704:NC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                                   :     10.6660:     17.1500:     15.6381:      1.5119:      0.0000:    YES   
*:          15709:CN1C(=O)N[C](C2CC2)(C1=O)C3=CC=CC=C3                                                                                                                                                                                                 :      7.8733:      9.5420:     12.5506:     -3.0086:      0.0001:    YES   
*:          15710:COC1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                                                                                  :     10.5566:     15.3090:     15.5172:     -0.2082:      0.0000:    YES   
*:          15711:CN1C(=O)NC(=O)C(=C1C)CC2=CC=CC=C2                                                                                                                                                                                                    :      7.2170:     10.4240:     11.8251:     -1.4011:      0.0001:    YES   
*:          15713:CC1=CC=C(NC(=O)NCC2=CC=CO2)C=C1                                                                                                                                                                                                      :      7.8007:     10.4060:     12.4704:     -2.0644:      0.0001:    YES   
*:          15714:O=C(CC1=CC=C(C=C1)C(=O)N2CC2)N3CC3                                                                                                                                                                                                   :      6.6729:     11.5750:     11.2236:      0.3514:      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   
*:          15755:CC1=CC(=NNC(N)=S)C2=C(C=CC=C2)C1=NNC(N)=S                                                                                                                                                                                            :      9.6777:     12.6360:     14.5456:     -1.9096:      0.0001:    YES   
*:          15759:CC(C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                          :      3.4136:      7.4270:      7.6204:     -0.1934:      0.0000:    YES   
*:          15760:CC1=CC(=O)CC[CH]1C2=CC=CC=C2                                                                                                                                                                                                         :      1.5225:      5.5190:      5.5296:     -0.0106:      0.0000:    YES   
*:          15764:COC1=CC2=C(C=C1)C=C(CCO)C=C2                                                                                                                                                                                                         :      2.8202:      8.7770:      6.9643:      1.8127:      0.0000:    YES   
*:          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   
*:          15768:O=C(CCC1=CC=CO1)CCC2=CC=CO2                                                                                                                                                                                                          :      2.4501:      6.2460:      6.5552:     -0.3092:      0.0000:    YES   
*:          15780:COC1=C(OC)C=C(C=C1)C=C2CCOC2=O                                                                                                                                                                                                       :      4.1104:      8.0000:      8.3907:     -0.3907:      0.0000:    YES   
*:          15781:CC(=O)OCC1=CC2=C(OCO2)C=C1CC=C                                                                                                                                                                                                       :      5.9623:      7.6230:     10.4380:     -2.8150:      0.0000:    YES   
*:          15789:O[CH]1[CH]2CO[CH](O2)[CH]3O[CH](O[CH]13)C4=CC=CC=C4                                                                                                                                                                                  :      7.9938:     15.4100:     12.6839:      2.7261:      0.0002:    YES   
*:          15791:COC1=C(OC)C=C(C=C1)C(=O)[CH]2COC(=O)C2                                                                                                                                                                                               :      5.1809:     10.3210:      9.5741:      0.7469:      0.0000:    YES   
*:          15795:CC(=O)OC1=CC(=C(OC(C)=O)C=C1C)OC(C)=O                                                                                                                                                                                                :      7.3639:      7.9830:     11.9875:     -4.0045:      0.0000:    YES   
*:          15796:CC(=O)OC[CH]1CO[CH](O1)C2=CC3=C(OCO3)C=C2                                                                                                                                                                                            :      8.8358:     11.1800:     13.6148:     -2.4348:      0.0001:    YES   
*:          15800:C[CH]1CCC2=C(C1)NC3=CC=CC=C23                                                                                                                                                                                                        :      3.5326:      5.9550:      7.7519:     -1.7969:      0.0001:    YES   
*:          15814:CNCC1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                                           :      5.2373:      8.1100:      9.6365:     -1.5265:      0.0000:    YES   
*:          15815:C=CCN(CC=C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                          :      3.6149:      7.7350:      7.8429:     -0.1079:      0.0000:    YES   
*:          15823:CC1=C(CC(O)=O)C2=C(N1)C(=CC=C2C)C                                                                                                                                                                                                    :      6.3807:     11.0100:     10.9006:      0.1094:      0.0000:    YES   
*:          15825:CC1=C(CC(O)=O)C2=C(N1)C(=C(C)C=C2)C                                                                                                                                                                                                  :      6.1786:     11.0100:     10.6771:      0.3329:      0.0000:    YES   
*:          15827:ON=C1CC[C](CC1)(C(O)=O)C2=CC=CC=C2                                                                                                                                                                                                   :      5.6012:     11.3160:     10.0388:      1.2772:      0.0001:    YES   
*:          15831:O[CH]1CCC[CH]1OC(=S)NC(=O)C2=CC=CC=C2                                                                                                                                                                                                :      3.9602:     13.4390:      8.2247:      5.2143:      0.0001:    YES   
*:          15834:CCOC(=O)[CH](NC(C)=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                                :      6.2087:     12.6860:     10.7105:      1.9755:      0.0000:    YES   
*:          15846:CCOC(=O)[CH](CC)N1C(=O)C2=CC=CC=C2S1(=O)=O                                                                                                                                                                                           :      7.1126:      9.5230:     11.7098:     -2.1868:      0.0001:    YES   
*:          15857:CCOC1=CC=C(NC(=O)C2=CNC(=N2)C)C=C1                                                                                                                                                                                                   :      8.2121:     13.1320:     12.9252:      0.2068:      0.0001:    YES   
*:          15860:CC1=CC(C)(C)NC(=S)N1C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                                        :      4.9435:      7.4100:      9.3117:     -1.9017:      0.0001:    YES   
*:          15865:CC1=CC(=NC=C1)NC(=N)NC2=CC(=CC=N2)C                                                                                                                                                                                                  :      9.1734:     16.8300:     13.9880:      2.8420:      0.0001:    YES   
*:          15875:C1C[CH](CC=C1)C=NNC2=CC=CC=C2                                                                                                                                                                                                        :      3.2395:      4.9670:      7.4278:     -2.4608:      0.0000:    YES   
*:          15876:CN1CC[CH](C1)C2=CNC3=C2C=CC=C3                                                                                                                                                                                                       :      6.2914:      9.4240:     10.8018:     -1.3778:      0.0001:    YES   
*:          15881:CC1=CC(C)(C)NC(=S)N1C2=C(O)C=CC=C2                                                                                                                                                                                                   :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15882:CC1=CC(C)(C)NC(=S)N1C2=CC=C(O)C=C2                                                                                                                                                                                                   :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15884:CCOC(=O)NN=C1CCCC2=C1C=CC=C2                                                                                                                                                                                                         :      4.5401:      8.0120:      8.8657:     -0.8537:      0.0000:    YES   
*:          15887:CCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                                    :      7.3219:     11.0750:     11.9411:     -0.8661:      0.0001:    YES   
*:          15888:[O-][N+](=O)C1=CC=C(C=C1)C(=O)NC2CCCCC2                                                                                                                                                                                              :      5.8799:     10.4570:     10.3469:      0.1101:      0.0001:    YES   
*:          15892:C[C]1(CCOCC2=CC=CC=C2)NC(=O)NC1=O                                                                                                                                                                                                    :      7.6901:     11.4600:     12.3481:     -0.8881:      0.0001:    YES   
*:          15895:CC1=CC(C)(C)NC(=S)N1C2=CC(=CC=C2)S(O)(=O)=O                                                                                                                                                                                          :      8.3978:     11.3360:     13.1305:     -1.7945:      0.0001:    YES   
*:          15899:[O-][N+](=O)C1=CC=C(C=C1)C(=O)CCN2CCOCC2                                                                                                                                                                                             :      5.9085:     12.7570:     10.3785:      2.3785:      0.0001:    YES   
*:          15902:CC1=C(C=C2CCCC(C)(C)C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                   :      3.3739:      6.8120:      7.5764:     -0.7644:      0.0001:    YES   
*:          15903:OS(=O)(=O)CCC(=O)N1CCN=C1CC2=CC=CC=C2                                                                                                                                                                                                :      7.7459:     16.4190:     12.4098:      4.0092:      0.0001:    YES   
*:          15905:CCOC(=O)CNCCC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                           :      6.7752:     12.1350:     11.3367:      0.7983:      0.0001:    YES   
*:          15907:CCCCCC(=O)NC1=CC(=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                                         :      8.4754:     14.8180:     13.2163:      1.6017:      0.0001:    YES   
*:          15910:C1CCC(CC1)NSC2=NC3=C(S2)C=CC=C3                                                                                                                                                                                                      :      3.0011:      9.1820:      7.1643:      2.0177:      0.0001:    YES   
*:          15911:CC1=CC(=C(C)C=C1)NC2=NC(=NC(=C2)C)N                                                                                                                                                                                                  :      7.9153:      9.0180:     12.5971:     -3.5791:      0.0001:    YES   
*:          15917:CCC1=C(NC2=C(C)C=CC=C2)N=C(N)N=C1O                                                                                                                                                                                                   :      8.4624:     12.9210:     13.2019:     -0.2809:      0.0001:    YES   
*:          15927:COC1=C(NC(=O)CSC(N)=O)C=C(NC(=O)CSC(N)=O)C=C1                                                                                                                                                                                        :     16.3790:     23.8760:     21.9540:      1.9220:      0.0001:    YES   
*:          15930:CCN(CC)CCOC(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                   :      8.4385:     14.6070:     13.1755:      1.4315:      0.0001:    YES   
*:          15933:CCC1=C(NC2=CC=C(C)C=C2)N=C(N)N=C1S                                                                                                                                                                                                   :      7.9557:      8.3620:     12.6418:     -4.2798:      0.0001:    YES   
*:          15944:C[CH]1CCO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                                                      :      3.1891:      5.6360:      7.3721:     -1.7361:      0.0000:    YES   
*:          15951:CC1=CC=C(C=C1)C(=O)OC2CCCC2                                                                                                                                                                                                          :      3.0768:      4.2800:      7.2480:     -2.9680:      0.0000:    YES   
*:          15957:O=C(CC1=CC=CC=C1)OC[CH]2CCCO2                                                                                                                                                                                                        :      2.9345:      7.6680:      7.0906:      0.5774:      0.0000:    YES   
*:          15969:CCOC(=O)CCC1=CC=C(C=C1)C(C)=O                                                                                                                                                                                                        :      2.0711:      7.3430:      6.1362:      1.2068:      0.0000:    YES   
*:          15971:CC1=CC=C(C=C1)C(=O)OC[CH]2CCCO2                                                                                                                                                                                                      :      3.7654:      7.2350:      8.0093:     -0.7743:      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   
*:          15978:CCCCCC(=O)OC1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                       :      5.5864:      8.3930:     10.0225:     -1.6295:      0.0000:    YES   
*:          15980:CCC[CH](OC(C)=O)C1=CC2=C(OCO2)C=C1                                                                                                                                                                                                   :      5.0813:      7.4150:      9.4641:     -2.0491:      0.0000:    YES   
*:          15984:CCOC1=CC(=C(C=C1)C(=O)CCC(O)=O)C                                                                                                                                                                                                     :      5.4424:     11.0760:      9.8632:      1.2128:      0.0000:    YES   
*:          15985:CCOC(=O)C1=C(O)C(=CC(=C1)CC=C)OC                                                                                                                                                                                                     :      6.0519:      6.2870:     10.5370:     -4.2500:      0.0000:    YES   
*:          15989:CC(=O)OC[CH]1CO[C](C)(O1)C2=CC=CC=C2                                                                                                                                                                                                 :      5.7326:      8.1220:     10.1841:     -2.0621:      0.0001:    YES   
*:          15990:CCOC(=O)CCC1(C)OC2=CC=CC=C2O1                                                                                                                                                                                                        :      4.4430:      7.3340:      8.7584:     -1.4244:      0.0000:    YES   
*:          16003:CCOC(=O)C(CC#C)(CC#C)C(=O)OCC                                                                                                                                                                                                        :      3.7693:      7.2100:      8.0136:     -0.8036:      0.0001:    YES   
*:          16008:COC1=CC2=C(C[CH]([CH](CO)[CH]2O)C(O)=O)C=C1                                                                                                                                                                                          :      7.4596:     14.4000:     12.0933:      2.3067:      0.0001:    YES   
*:          16014:C[CH]1CC[CH]2NC3=C(C=CC=C3)[CH]2C1                                                                                                                                                                                                   :      2.5263:      5.4320:      6.6394:     -1.2074:      0.0001:    YES   
*:          16016:CC[N+]1=C2C=CC=CC2=C(C)C=C1C                                                                                                                                                                                                         :      7.6835:     10.6250:     12.3408:     -1.7158:      0.0000:    YES   
*:          16019:O=C(NC1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                            :      2.8793:      8.0540:      7.0296:      1.0244:      0.0000:    YES   
*:          16020:CCC[C](C)(C#N)C1=CC=C(OC)C=C1                                                                                                                                                                                                        :      3.1342:      6.3440:      7.3114:     -0.9674:      0.0001:    YES   
*:          16026:CC1CCN(CC1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                          :      3.7102:      7.8360:      7.9482:     -0.1122:      0.0000:    YES   
*:          16027:CCCC[CH](C#N)C1=CC=C(OC)C=C1                                                                                                                                                                                                         :      3.1405:      6.3440:      7.3184:     -0.9744:      0.0001:    YES   
*:          16033:CCCCNC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                             :      3.7596:      8.8660:      8.0029:      0.8631:      0.0000:    YES   
*:          16034:CC(C)C(=O)N1CCCC2=C1C=CC=C2                                                                                                                                                                                                          :      2.6739:      6.8420:      6.8025:      0.0395:      0.0000:    YES   
*:          16035:OC1=CC=C(C=C1)C=NC2CCCCC2                                                                                                                                                                                                            :      2.4710:      7.1300:      6.5783:      0.5517:      0.0000:    YES   
*:          16038:O[CH]1CC2=CC=CC=C2[CH]1N3CCOCC3                                                                                                                                                                                                      :      3.7992:     12.3210:      8.0466:      4.2744:      0.0001:    YES   
*:          16039:O=C(CCN1CCOCC1)C2=CC=CC=C2                                                                                                                                                                                                           :      2.9041:     10.3550:      7.0570:      3.2980:      0.0000:    YES   
*:          16041:OC(=O)[CH](N1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.5767:      9.3460:      7.8007:      1.5453:      0.0001:    YES   
*:          16043:O[CH]1CCCC[CH]1NC(=O)C2=CC=CC=C2                                                                                                                                                                                                     :      3.7410:     12.4910:      7.9823:      4.5087:      0.0000:    YES   
*:          16048:CCOC1=CC2=C(C=C1OC)C(=NCC2)C                                                                                                                                                                                                         :      3.2879:      5.9280:      7.4814:     -1.5534:      0.0000:    YES   
*:          16052:CCOC(=O)N(CC1=CC=CC=C1)C2CC2                                                                                                                                                                                                         :      4.2837:      7.7990:      8.5823:     -0.7833:      0.0000:    YES   
*:          16059:CCOC(=O)CC(=O)NC1=CC(=C(C)C=C1)C                                                                                                                                                                                                     :      5.4494:     10.6230:      9.8710:      0.7520:      0.0000:    YES   
*:          16060:C[CH](CN(C)C)C(=O)C1=C(C=CC=C1)C(O)=O                                                                                                                                                                                                :      6.3134:     12.7620:     10.8262:      1.9358:      0.0000:    YES   
*:          16061:CCC(CC)(NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                                     :      6.6828:     11.6500:     11.2345:      0.4155:      0.0000:    YES   
*:          16065:COC1=CC=C(C=CC(=O)NC[CH](C)O)C=C1                                                                                                                                                                                                    :      6.2697:     14.6560:     10.7778:      3.8782:      0.0000:    YES   
*:          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   
*:          16079:C[CH]1CCC(=O)[CH](C1)C(=O)C[CH]2CC(=O)NC2=O                                                                                                                                                                                          :      6.1372:     13.6800:     10.6314:      3.0486:      0.0001:    YES   
*:          16081:CCCCCCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                                :      2.5985:      6.2480:      6.7192:     -0.4712:      0.0000:    YES   
*:          16086:CSCC[CH](NC(=O)OCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                  :      9.0398:     13.7080:     13.8403:     -0.1323:      0.0001:    YES   
*:          16090:CC1=CC=C(C=C1)S(=O)(=O)N(CCC(O)=O)CCC(O)=O                                                                                                                                                                                           :     11.3899:     15.6600:     16.4384:     -0.7784:      0.0001:    YES   
*:          16104:CC1=C(C)C=C(NS(=O)(=O)CC[CH]2NC(=O)NC2=O)C=C1                                                                                                                                                                                        :      9.9308:     13.2730:     14.8253:     -1.5523:      0.0001:    YES   
*:          16110:CCNC1=NC2=C(C=N1)N=C(C(=O)OCC)C(=O)N2CC                                                                                                                                                                                              :     11.8038:     11.8010:     16.8959:     -5.0949:      0.0001:    YES   
*:          16112:CCCCSC1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                                    :      9.3122:     10.6970:     14.1415:     -3.4445:      0.0001:    YES   
*:          16115:CC1=CC2=C(CCCC2(C)C)C=C1                                                                                                                                                                                                             :     -0.0017:      2.0030:      3.8447:     -1.8417:      0.0000:    YES   
*:          16128:[O-][N+](=O)C1=CC=C(CCN2CCCCC2)C=C1                                                                                                                                                                                                  :      3.9467:      7.7990:      8.2097:     -0.4107:      0.0001:    YES   
*:          16131:COC1=CC2=C(CCC[CH]2CC(=O)NN)C=C1                                                                                                                                                                                                     :      5.8374:     12.5950:     10.3000:      2.2950:      0.0000:    YES   
*:          16135:C1CN(CCN1)C[CH]2COC3=C(O2)C=CC=C3                                                                                                                                                                                                    :      7.9198:     12.1410:     12.6020:     -0.4610:      0.0001:    YES   
*:          16136:O[CH]1[CH](CNC2=C1C=CC=C2)N3CCOCC3                                                                                                                                                                                                   :      7.2125:     15.4750:     11.8201:      3.6549:      0.0001:    YES   
*:          16138:CC(C)N(C(C)C)C(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                          :      4.1017:      9.8830:      8.3811:      1.5019:      0.0001:    YES   
*:          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   
*:          16152:CCCCOC(=O)[CH]1CCC2=C(C1)C(=NC(=N2)O)O                                                                                                                                                                                               :      7.8931:     15.7770:     12.5726:      3.2044:      0.0001:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                                           :      4.7853:      6.3640:      9.1368:     -2.7728:      0.0001:    YES   
*:          16167:CC(C)SC1=C2N=CN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                                 :      6.9071:     10.8890:     11.4825:     -0.5935:      0.0001:    YES   
*:          16171:CN1C(=O)N(C)C2=C(N=C(NC3CCCCC3)S2)C1=O                                                                                                                                                                                               :     10.3882:     14.6180:     15.3310:     -0.7130:      0.0001:    YES   
*:          16172:NC(=N)NCCC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                                              :     11.9817:     20.9280:     17.0927:      3.8353:      0.0001:    YES   
*:          16175:CN1C(=O)N(C)C2=C(N=C(CCCCCC(O)=O)N2)C1=O                                                                                                                                                                                             :     12.1656:     16.3690:     17.2960:     -0.9270:      0.0001:    YES   
*:          16179:O[CH]1CCCC[CH]1CC2=CC=CC=C2                                                                                                                                                                                                          :      0.4954:      6.2800:      4.3942:      1.8858:      0.0000:    YES   
*:          16189:CC(C)C1=CC=C(C=C1)C(C)(C)C=O                                                                                                                                                                                                         :      0.1857:      4.7260:      4.0518:      0.6742:      0.0000:    YES   
*:          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   
*:          16203:CCOC(=O)C1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                                        :      1.6654:      3.9240:      5.6877:     -1.7637:      0.0000:    YES   
*:          16204:CC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                                         :      2.2158:      5.2530:      6.2961:     -1.0431:      0.0000:    YES   
*:          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   
*:          16225:C[CH]1O[CH](CCC2=CC=CC=C2)O[CH]1C                                                                                                                                                                                                    :      3.2255:      5.2530:      7.4124:     -2.1594:      0.0000:    YES   
*:          16231:CC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                                           :      1.9938:      5.2530:      6.0508:     -0.7978:      0.0000:    YES   
*:          16233:C[CH]1C[CH](C)O[CH](CC2=CC=CC=C2)O1                                                                                                                                                                                                  :      3.5805:      5.2530:      7.8049:     -2.5519:      0.0000:    YES   
*:          16238:CCC1=CC(=C(C(O)=O)C(=C1)CC)CC                                                                                                                                                                                                        :      3.6169:      6.4670:      7.8451:     -1.3781:      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   
*:          16252:CC(=O)C=CC1=C(C)CCC(=O)C1(C)C                                                                                                                                                                                                        :      1.9453:      7.1780:      5.9971:      1.1809:      0.0000:    YES   
*:          16255:CC[CH](CC1=CC=C(OC)C=C1)C(C)=O                                                                                                                                                                                                       :      1.5857:      6.2560:      5.5995:      0.6565:      0.0000:    YES   
*:          16256:CC(C)C1=CC=C(C=C1)C2OCCCO2                                                                                                                                                                                                           :      1.8428:      5.3330:      5.8838:     -0.5508:      0.0000:    YES   
*:          16261:CC(C)(C)C1=CC=C(OCCOC=O)C=C1                                                                                                                                                                                                         :      2.6918:      5.4490:      6.8223:     -1.3733:      0.0000:    YES   
*:          16266:CCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                        :      3.5014:      5.6270:      7.7175:     -2.0905:      0.0000:    YES   
*:          16269:CC(C)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                      :      3.4430:      5.6270:      7.6528:     -2.0258:      0.0000:    YES   
*:          16272:CCCCOC(=O)[CH](O)C1=CC=C(C)C=C1                                                                                                                                                                                                      :      3.6157:      5.2440:      7.8438:     -2.5998:      0.0000:    YES   
*:          16274:CO[CH](C)CCOC(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                      :      2.4680:      5.9790:      6.5749:     -0.5959:      0.0000:    YES   
*:          16276:CCCC[C](O)(CC(O)=O)C1=CC=CC=C1                                                                                                                                                                                                       :      5.4451:     11.1760:      9.8663:      1.3097:      0.0000:    YES   
*:          16287:COC1=CC=C(CCC2(C)OCCO2)C=C1                                                                                                                                                                                                          :      2.9203:      6.6040:      7.0750:     -0.4710:      0.0000:    YES   
*:          16293:COC1=CC=C(C=C1)C2OCC(C)(C)CO2                                                                                                                                                                                                        :      2.5474:      6.6040:      6.6628:     -0.0588:      0.0000:    YES   
*:          16297:CC(=O)OC[CH]1[CH]2C[CH](C=C2)[CH]1COC(C)=O                                                                                                                                                                                           :      3.1228:      6.1620:      7.2989:     -1.1369:      0.0001:    YES   
*:          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   
*:          16303:CO[CH](C)CCOC(=O)COC1=CC=CC=C1                                                                                                                                                                                                       :      3.1168:      6.8330:      7.2922:     -0.4592:      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   
*:          16310:CCCCOC(=O)COC1=CC=C(OC)C=C1                                                                                                                                                                                                          :      3.2550:      6.1290:      7.4450:     -1.3160:      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   
*:          16318:OC[CH](O)[CH]1O[CH](OC2=CC=CC=C2)[CH](O)[CH](O)[CH]1O                                                                                                                                                                                :     12.3387:     16.2530:     17.4873:     -1.2343:      0.0001:    YES   
*:          16319:OC[CH]1O[CH](OC2=C(CO)C=CC=C2)[CH](O)[CH](O)[CH]1O                                                                                                                                                                                   :     11.3966:     16.3330:     16.4458:     -0.1128:      0.0001:    YES   
*:          16321:CS(=O)(=O)O[CH]1[CH](O)[CH](O)CO[CH]1OCC2=CC=CC=C2                                                                                                                                                                                   :     10.9814:     16.4110:     15.9868:      0.4242:      0.0001:    YES   
*:          16325:CCCCN1CCC2=C(C1)C=CC=C2                                                                                                                                                                                                              :      1.8809:      5.4740:      5.9259:     -0.4519:      0.0000:    YES   
*:          16331:CCCC[CH](C)NC(=O)C1=CC=CC=C1                                                                                                                                                                                                         :      2.9182:      7.6990:      7.0727:      0.6263:      0.0000:    YES   
*:          16332:CCCCN(C(=O)CC)C1=CC=CC=C1                                                                                                                                                                                                            :      3.0564:      6.4060:      7.2254:     -0.8194:      0.0000:    YES   
*:          16341:CCCCCNC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                            :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16343:CC(C)C(C)(C)C(=O)NC1=CC=CC=C1                                                                                                                                                                                                        :      3.1122:      7.5950:      7.2871:      0.3079:      0.0000:    YES   
*:          16345:C[CH](CC1=CC=CC=C1)N2CCOCC2                                                                                                                                                                                                          :      2.3200:      7.4490:      6.4113:      1.0377:      0.0000:    YES   
*:          16351:CCCCCNC(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                            :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16355:C[CH]1CC(C)(C)N[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.5822:      6.3670:      7.8067:     -1.4397:      0.0001:    YES   
*:          16359:CCOC1=C(C=CC=C1)C(=O)N(CC)CC                                                                                                                                                                                                         :      3.7330:      8.8300:      7.9735:      0.8565:      0.0000:    YES   
*:          16367:CCN(CC)CC1=CC(=CC=C1)OC(C)=O                                                                                                                                                                                                         :      4.3584:      7.2040:      8.6649:     -1.4609:      0.0000:    YES   
*:          16370:CN(C)C(=O)OC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                                     :      5.1294:      6.7400:      9.5172:     -2.7772:      0.0000:    YES   
*:          16374:CCCCN(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                           :      4.6217:      5.8570:      8.9560:     -3.0990:      0.0000:    YES   
*:          16375:CCC(CC)(NC1=CC=CC(=C1)C)C(O)=O                                                                                                                                                                                                       :      5.4477:      8.6720:      9.8691:     -1.1971:      0.0000:    YES   
*:          16384:CCN(CC)C[CH]1COC2=C(O1)C=CC=C2                                                                                                                                                                                                       :      4.5620:      8.0160:      8.8899:     -0.8739:      0.0000:    YES   
*:          16385:COC(=O)[CH](C)CNCCC1=CC=CC=C1                                                                                                                                                                                                        :      4.0468:      8.1260:      8.3204:     -0.1944:      0.0000:    YES   
*:          16386:CCCCOC(=O)[CH](N)CC1=CC=CC=C1                                                                                                                                                                                                        :      3.3157:      7.0450:      7.5121:     -0.4671:      0.0000:    YES   
*:          16387:OC1=CC(=C(O)C=C1)CNC2CCCCC2                                                                                                                                                                                                          :      6.4927:     13.5780:     11.0244:      2.5536:      0.0000:    YES   
*:          16389:CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CSC#N                                                                                                                                                                                              :      4.7624:      6.5850:      9.1115:     -2.5265:      0.0001:    YES   
*:          16394:CCCNCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                          :      5.5776:      8.9630:     10.0127:     -1.0497:      0.0000:    YES   
*:          16396:COC1=CC=C(C=C1OC)C(=O)NCC(C)C                                                                                                                                                                                                        :      4.7402:     10.4000:      9.0869:      1.3131:      0.0000:    YES   
*:          16404:CCOC(=O)CCC(=O)ON=C(C1CC1)C2CC2                                                                                                                                                                                                      :      5.1072:      5.8890:      9.4927:     -3.6037:      0.0001:    YES   
*:          16407:CCCCS(=O)(=O)NC1=CC=C(C=C1)C(=O)OCC                                                                                                                                                                                                  :      8.3568:      7.6330:     13.0852:     -5.4522:      0.0001:    YES   
*:          16412:CC(C)C[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                                                                                                                           :      5.3973:      9.3260:      9.8133:     -0.4873:      0.0001:    YES   
*:          16418:CC1=CC(=C(S)C=C1)CN2CCCCC2                                                                                                                                                                                                           :      2.2669:      6.4880:      6.3526:      0.1354:      0.0000:    YES   
*:          16421:CCCCCOC1=CC=C(C=C1)C=NNC(N)=S                                                                                                                                                                                                        :      4.7003:      8.2030:      9.0429:     -0.8399:      0.0001:    YES   
*:          16436:CC1=C(N2C(=N)NC(=N)NC2(C)C)C(=CC=C1)C                                                                                                                                                                                                :      9.5822:     12.0520:     14.4399:     -2.3879:      0.0001:    YES   
*:          16443:CN1C(=O)N(C)C2=C(N(C)C(=N2)N3CCCCC3)C1=O                                                                                                                                                                                             :     11.4251:     12.2310:     16.4773:     -4.2463:      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   
*:          16446:CCS(=O)(=O)C1=CC=C(C=C1)N2C(=N)NC(=N)NC2(C)C                                                                                                                                                                                         :     12.7782:     15.6500:     17.9733:     -2.3233:      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   
*:          16452:CCCCN1N=NC2=C1N=C(N)N=C2NCCC3=CNC=N3                                                                                                                                                                                                 :     13.8886:     15.5410:     19.2008:     -3.6598:      0.0001:    YES   
*:          16456:CN(C)CCCN1CC2=CC=CC=C2C1                                                                                                                                                                                                             :      4.4644:      9.0250:      8.7820:      0.2430:      0.0000:    YES   
*:          16461:OCCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                                                                                                            :      5.1914:     11.7960:      9.5858:      2.2102:      0.0000:    YES   
*:          16468:CCN(CC)CCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                                          :      6.1941:     10.5970:     10.6943:     -0.0973:      0.0000:    YES   
*:          16471:CCN(CC)CC(=O)NC1=CC=C(CO)C=C1                                                                                                                                                                                                        :      7.1107:     14.3630:     11.7076:      2.6554:      0.0000:    YES   
*:          16476:CC(C)CNCCOC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                        :      6.1357:     11.0650:     10.6297:      0.4353:      0.0000:    YES   
*:          16481:CN(C)CC1=C(O)C(=CC(=C1)C(O)=O)CN(C)C                                                                                                                                                                                                 :     11.1352:     17.4710:     16.1568:      1.3142:      0.0000:    YES   
*:          16483:COC1=CC(=CC(=C1OC)OC)C(=O)NNC(C)C                                                                                                                                                                                                    :      8.1604:     14.1300:     12.8681:      1.2619:      0.0000:    YES   
*:          16484:CCN(CC)CCOC(=O)C1=CC=C(C=C1)S(N)(=O)=O                                                                                                                                                                                               :      8.1832:     11.5000:     12.8933:     -1.3933:      0.0001:    YES   
*:          16488:OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NNC1=CC=CC=C1                                                                                                                                                                              :     18.0264:     17.9670:     23.7753:     -5.8083:      0.0001:    YES   
*:          16491:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4                                                                                                                                                                                                  :     13.9739:     10.0220:     19.2951:     -9.2731:      0.0001:    YES   
*:          16493:CCCCCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                                  :      9.0890:     11.1170:     13.8947:     -2.7777:      0.0001:    YES   
*:          16494:CCN(CC)C(=O)[CH]1CCC2=C(C1)C(=NC(=N2)N)O                                                                                                                                                                                             :      9.4333:     15.3330:     14.2753:      1.0577:      0.0001:    YES   
*:          16496:CC1=CC(=NC(=N1)N2CCOCC2)N3CCOCC3                                                                                                                                                                                                     :      7.7621:      9.8660:     12.4277:     -2.5617:      0.0001:    YES   
*:          16505:CC[C](C)(O)CCCC1=CC=CC=C1                                                                                                                                                                                                            :      1.6410:      5.9240:      5.6607:      0.2633:      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   
*:          16509:CC(=O)C=CC1=C(C)CCCC1(C)C                                                                                                                                                                                                            :      0.6816:      3.7590:      4.6000:     -0.8410:      0.0000:    YES   
*:          16513:CC[CH](C)C1=C(OC[CH](C)O)C=CC=C1                                                                                                                                                                                                     :      2.9576:      7.2760:      7.1162:      0.1598:      0.0000:    YES   
*:          16515:CC(C)=C[CH]1[CH](C(=O)OCC=C)C1(C)C                                                                                                                                                                                                   :      1.8390:      2.9910:      5.8796:     -2.8886:      0.0000:    YES   
*:          16524:CCCCOC[CH](O)COC1=CC=CC=C1                                                                                                                                                                                                           :      2.8280:      9.2500:      6.9730:      2.2770:      0.0000:    YES   
*:          16532:CCOC(=O)C(CC=C)(CC=C)C(=O)OCC                                                                                                                                                                                                        :      3.5039:      5.6500:      7.7201:     -2.0701:      0.0000:    YES   
*:          16536:CCOC(=O)[CH](C)[CH](C(=O)OCC)C(=O)C(=O)OCC                                                                                                                                                                                           :      6.9345:     10.7880:     11.5128:     -0.7248:      0.0000:    YES   
*:          16539:CCCCCCSC1=CC=C(C)C=C1                                                                                                                                                                                                                :      0.2894:      3.1460:      4.1664:     -1.0204:      0.0000:    YES   
*:          16540:CC(C)C1=CC=C(C)C(=C1S)C(C)C                                                                                                                                                                                                          :     -0.0915:      2.6620:      3.7454:     -1.0834:      0.0000:    YES   
*:          16544:CCCCN[CH](C)CC1=CC=CC=C1                                                                                                                                                                                                             :      1.6544:      5.2560:      5.6755:     -0.4195:      0.0000:    YES   
*:          16552:CCN(CC)CCOC1=CC=C(C)C=C1                                                                                                                                                                                                             :      2.3245:      6.3890:      6.4163:     -0.0273:      0.0000:    YES   
*:          16555:CC[C](O)(CCN(C)C)C1=CC=CC=C1                                                                                                                                                                                                         :      4.1300:      9.4750:      8.4124:      1.0626:      0.0000:    YES   
*:          16556:CCN(CC)C[CH](O)CC1=CC=CC=C1                                                                                                                                                                                                          :      4.1363:      9.4750:      8.4193:      1.0557:      0.0000:    YES   
*:          16561:CN(C)CC1=CC(=CC=C1O)C(C)(C)C                                                                                                                                                                                                         :      4.0040:      9.1010:      8.2731:      0.8279:      0.0000:    YES   
*:          16566:O=C1NC2(CCCCC2)OC13CCCCC3                                                                                                                                                                                                            :      3.4926:      7.3510:      7.7077:     -0.3567:      0.0001:    YES   
*:          16572:CCN(CC)C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                                         :      4.7267:     10.7470:      9.0720:      1.6750:      0.0000:    YES   
*:          16573:OC(=O)C(C1CCCC1)(N2CCCCC2)C(O)=O                                                                                                                                                                                                     :      6.3102:     13.1210:     10.8226:      2.2984:      0.0000:    YES   
*:          16576:CC1=C(C)C=C(NC[CH](O)[CH](O)[CH](O)CO)C=C1                                                                                                                                                                                           :     10.6760:     13.5480:     15.6492:     -2.1012:      0.0001:    YES   
*:          16577:CCOC(=O)CC[CH](NC(=O)OCC=C)C(=O)OCC                                                                                                                                                                                                  :      8.3486:     10.3970:     13.0762:     -2.6792:      0.0000:    YES   
*:          16581:CCN(CC)CCNC(=O)NC1=CC=CC=C1                                                                                                                                                                                                          :      8.5168:     12.2900:     13.2621:     -0.9721:      0.0000:    YES   
*:          16584:CCN(CC)CCOC(=O)C1=CC(=CC(=C1)N)N                                                                                                                                                                                                     :      7.9114:     14.2980:     12.5928:      1.7052:      0.0000:    YES   
*:          16586:CCCCCC(C)=NNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                  :      5.0027:      8.6620:      9.3772:     -0.7152:      0.0001:    YES   
*:          16589:CCCC[CH](CC)CNC1=C2C=NNC2=NC=N1                                                                                                                                                                                                      :      7.6054:     11.9590:     12.2546:     -0.2956:      0.0001:    YES   
*:          16592:CCN(CC)C(=O)[CH]1CCC2=C(C1)C(=NC(=N2)N)N                                                                                                                                                                                             :      9.2104:     14.8010:     14.0289:      0.7721:      0.0001:    YES   
*:          16602:CCN(CC)CCN(C)C1=CC=CC=C1                                                                                                                                                                                                             :      4.2816:      7.0030:      8.5799:     -1.5769:      0.0000:    YES   
*:          16604:CCN(CC)CCCNC1=CC=CC=C1                                                                                                                                                                                                               :      4.7056:      8.1910:      9.0487:     -0.8577:      0.0000:    YES   
*:          16610:CCN(CC)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                                            :      4.8719:     10.3770:      9.2326:      1.1444:      0.0000:    YES   
*:          16611:C[C]12CC[CH](O1)[CH]3C[N+](C)(CCC#N)C[CH]23                                                                                                                                                                                          :     10.4856:     19.0000:     15.4387:      3.5613:      0.0001:    YES   
*:          16616:CCN(CC)CCNS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                    :      4.9947:      8.9240:      9.3683:     -0.4443:      0.0001:    YES   
*:          16618:CCC1(CCC(C)C)C(=O)N(C)C(=O)N(C)C1=O                                                                                                                                                                                                  :      6.0664:     11.3900:     10.5531:      0.8369:      0.0000:    YES   
*:          16624:CCCCNC1=NC(=C2N=CNC2=N1)NCCCC                                                                                                                                                                                                        :     11.1350:     11.6350:     16.1566:     -4.5216:      0.0001:    YES   
*:          16628:C[CH]1CC[C]23CC[CH]([CH](C)[CH]2O)[CH]3C1                                                                                                                                                                                            :      0.9181:      5.1600:      4.8615:      0.2985:      0.0001:    YES   
*:          16629:O=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                                :     -0.4227:      3.7850:      3.3792:      0.4058:      0.0000:    YES   
*:          16631:OC(=O)C(C1CCCCC1)C2CCCC2                                                                                                                                                                                                             :      1.1713:      5.6200:      5.1414:      0.4786:      0.0000:    YES   
*:          16632:O=CO[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                                           :      0.0010:      2.9790:      3.8476:     -0.8686:      0.0000:    YES   
*:          16635:C[CH]1C[CH](C)O[CH](O1)[CH]2CC=CC[CH]2C                                                                                                                                                                                              :      3.3392:      3.8330:      7.5381:     -3.7051:      0.0001:    YES   
*:          16636:C[CH]1CC=CC[CH]1C2OCC(C)(C)CO2                                                                                                                                                                                                       :      0.8099:      3.8330:      4.7419:     -0.9089:      0.0000:    YES   
*:          16639:C[CH]1O[CH](OCC1(C)C)[CH]2CCC=CC2                                                                                                                                                                                                    :      2.0942:      3.8330:      6.1617:     -2.3287:      0.0000:    YES   
*:          16640:OC(=O)[CH](C1CCCCC1)C2(O)CCCC2                                                                                                                                                                                                       :      3.5440:     10.0560:      7.7645:      2.2915:      0.0000:    YES   
*:          16641:CCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                                          :      3.6511:      4.9430:      7.8829:     -2.9399:      0.0001:    YES   
*:          16642:CCOC(=O)[CH](CC1CCCCC1)C(C)=O                                                                                                                                                                                                        :      1.0024:      6.2990:      4.9547:      1.3443:      0.0000:    YES   
*:          16653:CC(=O)OCCCC(CCCOC(C)=O)OC(C)=O                                                                                                                                                                                                       :      4.8579:      8.2640:      9.2170:     -0.9530:      0.0000:    YES   
*:          16655:CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C                                                                                                                                                                                                     :      6.3880:     13.5440:     10.9087:      2.6353:      0.0000:    YES   
*:          16656:CC[N+](CC)(CC)CC1=CC=CC=C1                                                                                                                                                                                                           :      5.8788:     13.3040:     10.3457:      2.9583:      0.0000:    YES   
*:          16658:ON=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                               :      1.1871:      4.5880:      5.1588:     -0.5708:      0.0001:    YES   
*:          16665:CC1=[N+](CCC2CCCCC2)C(=CS1)C                                                                                                                                                                                                         :      7.8725:      9.4960:     12.5498:     -3.0538:      0.0001:    YES   
*:          16666:CCN(CC)CCCNC1=CC=C(N)C=C1                                                                                                                                                                                                            :      6.8290:     11.6420:     11.3962:      0.2458:      0.0000:    YES   
*:          16668:CN1C(=O)N(C)C2=C(N(C)C(=N2)OCC[N+](C)(C)C)C1=O                                                                                                                                                                                       :     16.5307:     22.9960:     22.1217:      0.8743:      0.0001:    YES   
*:          16670:O=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                                              :      4.6722:      8.2360:      9.0117:     -0.7757:      0.0000:    YES   
*:          16671:CC[CH](C)OC(=N)N(CC(C)=C)CC(C)=C                                                                                                                                                                                                     :      3.4376:      6.8960:      7.6469:     -0.7509:      0.0000:    YES   
*:          16672:C[N+]([O-])=NCO[CH]1O[CH](CO[CH]2OC[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                                                                         :     17.4362:     28.8270:     23.1228:      5.7042:      0.0001:    YES   
*:          16674:CCCCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                                          :      5.4504:      7.5730:      9.8721:     -2.2991:      0.0000:    YES   
*:          16676:CCCCCC[C]1(NC(=O)N(C)C1=O)C(OC)OC                                                                                                                                                                                                    :      8.9009:     10.7640:     13.6867:     -2.9227:      0.0000:    YES   
*:          16678:NC(=S)N(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                            :      2.1139:      5.5990:      6.1835:     -0.5845:      0.0001:    YES   
*:          16679:CN(C)CCN(CCN(C)C)C1=CC=CC=N1                                                                                                                                                                                                         :      7.0204:     13.3130:     11.6078:      1.7052:      0.0000:    YES   
*:          16683:CN1C(=O)N(C)C2=C(N(C)C(=N2)NCC[N+](C)(C)C)C1=O                                                                                                                                                                                       :     17.5128:     24.8790:     23.2074:      1.6716:      0.0001:    YES   
*:          16688:CCCCCCC(C)=CCCC(C)=O                                                                                                                                                                                                                 :     -1.0243:      3.0580:      2.7142:      0.3438:      0.0000:    YES   
*:          16695:CCCCCCCCCCOC(=O)C=C                                                                                                                                                                                                                  :      0.3397:      2.9280:      4.2221:     -1.2941:      0.0000:    YES   
*:          16709:CCC(C)(C)[CH]1CCCC[CH]1OC(C)=O                                                                                                                                                                                                       :     -0.3015:      2.8830:      3.5132:     -0.6302:      0.0000:    YES   
*:          16722:CCCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                                              :      1.0956:      3.7770:      5.0577:     -1.2807:      0.0000:    YES   
*:          16726:CCCC(=O)OC1CCC(CC1)C(C)C                                                                                                                                                                                                             :      1.4229:      2.8830:      5.4196:     -2.5366:      0.0000:    YES   
*:          16731:CC(C)[CH]1O[CH]2OCCC[CH]2[CH](O1)C(C)C                                                                                                                                                                                               :      2.5147:      6.7300:      6.6265:      0.1035:      0.0001:    YES   
*:          16732:CCC[CH]1O[CH](CCC)[CH]2CCCO[CH]2O1                                                                                                                                                                                                   :      2.0160:      6.7300:      6.0752:      0.6548:      0.0001:    YES   
*:          16733:CC[CH](C)[CH](O)[CH](C1CCCCC1)C(O)=O                                                                                                                                                                                                 :      4.0084:      9.7010:      8.2779:      1.4231:      0.0000:    YES   
*:          16736:CCCC[CH](CC)COCCOC(=O)C=C                                                                                                                                                                                                            :      0.7334:      4.9830:      4.6573:      0.3257:      0.0000:    YES   
*:          16737:CC1(C)COC2(CC(C)(C)OC2(C)C)OC1                                                                                                                                                                                                       :      2.6583:      6.7300:      6.7853:     -0.0553:      0.0000:    YES   
*:          16754:OC(=O)CCCCCCCCCCS(=O)(=O)CC(O)=O                                                                                                                                                                                                     :      6.4597:     14.3550:     10.9879:      3.3671:      0.0000:    YES   
*:          16760:CCCCC#CCN(CCC)CCC                                                                                                                                                                                                                    :      1.1073:      4.4110:      5.0707:     -0.6597:      0.0001:    YES   
*:          16765:CCCCN(CCCC)C(=O)C=C(C)C                                                                                                                                                                                                              :      2.1799:      6.4180:      6.2564:      0.1616:      0.0000:    YES   
*:          16769:CCN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                                           :      4.0633:      7.7330:      8.3387:     -0.6057:      0.0000:    YES   
*:          16773:CCCCN(CCCC)C(=O)[CH](C)OC(C)=O                                                                                                                                                                                                       :      3.9619:      8.1800:      8.2266:     -0.0466:      0.0000:    YES   
*:          16774:C[CH](CC[CH](NC(C)=O)C(O)=O)CC(C)(C)C                                                                                                                                                                                                :      5.4841:     10.3310:      9.9094:      0.4216:      0.0000:    YES   
*:          16775:C[CH](OC(C)=O)C(=O)NC(C)(C)CC(C)(C)C                                                                                                                                                                                                 :      4.7616:      8.3990:      9.1106:     -0.7116:      0.0000:    YES   
*:          16777:CCCCCCCC(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                                                                       :      4.3987:     10.3310:      8.7094:      1.6216:      0.0000:    YES   
*:          16780:CCOC(=O)C[N+]1(CCCCC1)CC(=O)OCC                                                                                                                                                                                                      :      9.9601:     14.9670:     14.8577:      0.1093:      0.0000:    YES   
*:          16783:CO[CH]1O[CH](CN(CCO)CCO)[CH]2OC(C)(C)O[CH]12                                                                                                                                                                                         :      9.0038:     18.2100:     13.8005:      4.4095:      0.0001:    YES   
*:          16785:N=C(NC1CCCCC1)NC2CCCCC2                                                                                                                                                                                                              :      4.6673:      9.4280:      9.0063:      0.4217:      0.0000:    YES   
*:          16790:CN(C)CCCN1C[CH]2CCCC[CH]2C1                                                                                                                                                                                                          :      3.4335:      7.4690:      7.6423:     -0.1733:      0.0000:    YES   
*:          16793:CCC(=O)NCCCCCN1CCCCC1                                                                                                                                                                                                                :      3.9935:     10.2860:      8.2615:      2.0245:      0.0000:    YES   
*:          16800:CC(C)CCC[CH](C)CCCC(C)=O                                                                                                                                                                                                             :     -1.5873:      3.0740:      2.0917:      0.9823:      0.0000:    YES   
*:          16806:CCCCCCCCCCCCOC(S)=S                                                                                                                                                                                                                  :     -2.2253:      3.3550:      1.3864:      1.9686:      0.0000:    YES   
*:          16807:CCCCCCC(=O)O[CH](C)CC(C)C                                                                                                                                                                                                            :      1.7553:      2.5260:      5.7871:     -3.2611:      0.0000:    YES   
*:          16809:CCCCCCCCCCCC(=O)OC                                                                                                                                                                                                                   :      1.0354:      2.5260:      4.9912:     -2.4652:      0.0000:    YES   
*:          16812:CCC[CH]1O[C](C)(CCC)OC[CH]1CC                                                                                                                                                                                                        :      1.4133:      3.4210:      5.4090:     -1.9880:      0.0000:    YES   
*:          16813:CCCCCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                                        :      1.3651:      3.4210:      5.3557:     -1.9347:      0.0000:    YES   
*:          16815:CCCCCC(=O)O[CH](CC)CCCC                                                                                                                                                                                                              :      1.8138:      2.5260:      5.8517:     -3.3257:      0.0000:    YES   
*:          16819:CCCCCC[CH](CCCC)COC=O                                                                                                                                                                                                                :     -0.9671:      2.2660:      2.7773:     -0.5113:      0.0000:    YES   
*:          16821:CCCC[CH](CC)COC(=O)CCCC                                                                                                                                                                                                              :     -0.1362:      2.5260:      3.6959:     -1.1699:      0.0000:    YES   
*:          16823:CCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                            :      0.3343:      3.4210:      4.2161:     -0.7951:      0.0000:    YES   
*:          16829:CCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                                :     -0.2501:      3.4210:      3.5700:     -0.1490:      0.0000:    YES   
*:          16832:CCCCCCCOC(=O)CCCCC                                                                                                                                                                                                                   :      0.0604:      2.5260:      3.9133:     -1.3873:      0.0000:    YES   
*:          16839:CCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                                                :     -0.2501:      3.4210:      3.5700:     -0.1490:      0.0000:    YES   
*:          16842:CCCCCCC[C]1(C)OCC[CH](C)O1                                                                                                                                                                                                           :      1.0790:      3.4210:      5.0394:     -1.6184:      0.0000:    YES   
*:          16844:CCCCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                                              :      0.6152:      3.4210:      4.5267:     -1.1057:      0.0000:    YES   
*:          16845:CCC[CH](OCC)[CH]1CCCO[CH]1OCC                                                                                                                                                                                                        :      1.2968:      6.3760:      5.2801:      1.0959:      0.0000:    YES   
*:          16847:CCCCCCC(=O)OCCOCCCC                                                                                                                                                                                                                  :      1.6258:      4.5800:      5.6438:     -1.0638:      0.0000:    YES   
*:          16849:CCCCCC[CH]1OC[CH](CCCCO)O1                                                                                                                                                                                                           :      1.8996:      7.8570:      5.9466:      1.9104:      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   
*:          16852:OCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                                                 :      3.0154:     11.4400:      7.1801:      4.2599:      0.0000:    YES   
*:          16861:C[CH]1C[CH](C)[CH](C)[C](C)(C1)CN(C)C                                                                                                                                                                                                :      0.8107:      3.5620:      4.7428:     -1.1808:      0.0001:    YES   
*:          16866:CCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                                             :      4.0972:      7.1860:      8.3761:     -1.1901:      0.0000:    YES   
*:          16867:CCCCCN(CCCCC)C(=O)[CH](C)O                                                                                                                                                                                                           :      3.6732:      6.9670:      7.9073:     -0.9403:      0.0000:    YES   
*:          16871:CCCCCCCCCCCC(=O)NCO                                                                                                                                                                                                                  :      2.7806:      9.5160:      6.9205:      2.5955:      0.0000:    YES   
*:          16872:CCCCCCCCCCCCOC(N)=O                                                                                                                                                                                                                  :      1.4400:      6.0490:      5.4385:      0.6105:      0.0000:    YES   
*:          16876:COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C                                                                                                                                                                                                      :      8.4255:     16.1310:     13.1612:      2.9698:      0.0000:    YES   
*:          16880:CCCC[CH](CC)C(=O)NCCCN(C)C                                                                                                                                                                                                           :      4.3098:      9.9320:      8.6112:      1.3208:      0.0000:    YES   
*:          16886:CCCCN(CCCC)S(=O)(=O)N1CCCCC1                                                                                                                                                                                                         :      5.0108:      5.3780:      9.3861:     -4.0081:      0.0000:    YES   
*:          16891:CCCCCCCCCCSC(NC)=NC                                                                                                                                                                                                                  :      3.2868:      6.8240:      7.4802:     -0.6562:      0.0000:    YES   
*:          16893:CCCCC(O)(CCCC)CCCC                                                                                                                                                                                                                   :      0.8025:      3.8930:      4.7337:     -0.8407:      0.0000:    YES   
*:          16894:CCCCC(O)(CCCC)C(C)(C)C                                                                                                                                                                                                               :      0.8583:      3.8930:      4.7954:     -0.9024:      0.0000:    YES   
*:          16899:CCCCCC[CH](C[CH](OC)OCC)OC                                                                                                                                                                                                           :      2.5091:      5.1200:      6.6204:     -1.5004:      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   
*:          16911:C[CH](O)CN(CCO)CCN(C[CH](C)O)C[CH](C)O                                                                                                                                                                                               :     10.9784:     15.5060:     15.9835:     -0.4775:      0.0000:    YES   
*:          16914:CCCCCCCCCC[N+](C)(C)C                                                                                                                                                                                                                :      4.7815:     11.4720:      9.1326:      2.3394:      0.0000:    YES   
*:          16917:CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC                                                                                                                                                                                                     :     13.8457:     20.8390:     19.1533:      1.6857:      0.0000:    YES   
*:          16922:N#CC(C#N)=C(C#N)C1=CNC2=C1C=CC=C2                                                                                                                                                                                                    :     10.4723:     14.2980:     15.4240:     -1.1260:      0.0002:    YES   
*:          16928:O=C1C=CC(=O)N1C2=NC(=CC=C2)N3C(=O)C=CC3=O                                                                                                                                                                                            :      9.7899:     18.7880:     14.6695:      4.1185:      0.0001:    YES   
*:          16932:O=C1C=CC(=O)N1C2=C3N=CC=CC3=CC=C2                                                                                                                                                                                                    :      5.3938:     11.3800:      9.8095:      1.5705:      0.0001:    YES   
*:          16937:[O-][N+](=O)C1=CC2=C(NC3=C(C=CC=C3)C2=O)C=C1                                                                                                                                                                                         :      7.5807:     11.1690:     12.2272:     -1.0582:      0.0001:    YES   
*:          16938:OC1=C(C=C(C=C1)[N+]([O-])=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                                        :      6.4754:     13.9280:     11.0052:      2.9228:      0.0001:    YES   
*:          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   
*:          16951:O=C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                        :      1.4357:      6.1690:      5.4337:      0.7353:      0.0001:    YES   
*:          16961:O=C1C2=C(C=CC=C2)S(=O)(=O)C3=CC=CC=C13                                                                                                                                                                                               :      4.1408:      9.3890:      8.4243:      0.9647:      0.0001:    YES   
*:          16971:O=C(CC#N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                       :      3.5162:      9.4010:      7.7338:      1.6672:      0.0001:    YES   
*:          16974:OC1=C2C=C3C=CC=CC3=NC2=CC=C1                                                                                                                                                                                                         :      4.3688:     11.1560:      8.6763:      2.4797:      0.0001:    YES   
*:          16984:OC1=CC(=C2C(=N1)C=CC3=C2C=CC=C3)O                                                                                                                                                                                                    :      5.8585:     15.1380:     10.3233:      4.8147:      0.0001:    YES   
*:          16986:OC1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)O                                                                                                                                                                                                   :      6.9121:     15.5070:     11.4880:      4.0190:      0.0001:    YES   
*:          16991:[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2                                                                                                                                                                                           :      5.6523:      7.2960:     10.0953:     -2.7993:      0.0001:    YES   
*:          16992:[O-][N+](=O)C1=CC=CC(=C1)C(=O)C=CC2=CC=CO2                                                                                                                                                                                           :      5.0009:      9.0400:      9.3751:     -0.3351:      0.0001:    YES   
*:          16993:OC(=O)C1=C(SC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O                                                                                                                                                                                        :      4.9737:     11.6040:      9.3451:      2.2589:      0.0001:    YES   
*:          16997:OC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                :      7.0672:     13.7030:     11.6595:      2.0435:      0.0001:    YES   
*:          17004:O=C=NC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                     :      5.1709:      6.1970:      9.5630:     -3.3660:      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   
*:          17016:[O-][N+](=O)C1=CC=C(C=C1)C2=NN=NN2C3=CC=CC=C3                                                                                                                                                                                        :      7.9190:     12.1720:     12.6012:     -0.4292:      0.0001:    YES   
*:          17021:C1=CC=C(C=C1)C#CC2=CC=CC=C2                                                                                                                                                                                                          :      1.2682:      4.2340:      5.2485:     -1.0145:      0.0001:    YES   
*:          17023:C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                                                      :      2.1576:      4.2900:      6.2318:     -1.9418:      0.0001:    YES   
*:          17032:O=C1SSC(=NC2=CC=CC=C2)N1C3=CC=CC=C3                                                                                                                                                                                                  :      6.3028:      7.1290:     10.8144:     -3.6854:      0.0001:    YES   
*:          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   
*:          17039:O=C(NC1=CC=CC=C1)C(=CC2=CC=CO2)C#N                                                                                                                                                                                                   :      6.9544:     12.4890:     11.5348:      0.9542:      0.0001:    YES   
*:          17042:O=C1NC(=O)[C]2(CC3=CC=CC4=CC=CC2=C34)N1                                                                                                                                                                                              :      7.1300:     11.2200:     11.7290:     -0.5090:      0.0001:    YES   
*:          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   
*:          17045:NC1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3)N)C2=O                                                                                                                                                                                             :      8.1292:     15.4010:     12.8336:      2.5674:      0.0001:    YES   
*:          17047:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(NC=O)C=C3C2                                                                                                                                                                                        :      7.4500:     11.9830:     12.0827:     -0.0997:      0.0001:    YES   
*:          17048:OC(=O)C1=C(NC2=NC3=CC=CC=C3O2)C=CC=C1                                                                                                                                                                                                :      8.5776:     14.5690:     13.3293:      1.2397:      0.0001:    YES   
*:          17049:CN1C2=C(C=CC=C2)C(=O)C3=C1C=CC(=C3)[N+]([O-])=O                                                                                                                                                                                      :      6.2319:      9.8570:     10.7361:     -0.8791:      0.0001:    YES   
*:          17050:NC1=CC=C(O)C2=C1C(=O)C3=C(C(=CC=C3O)N)C2=O                                                                                                                                                                                           :     12.0169:     17.1670:     17.1316:      0.0354:      0.0001:    YES   
*:          17051:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C=C1)[N+]([O-])=O                                                                                                                                                                                :      4.3766:      8.7140:      8.6850:      0.0290:      0.0001:    YES   
*:          17056:OC(=O)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                   :      7.7070:     21.3210:     12.3668:      8.9542:      0.0001:    YES   
*:          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   
*:          17059:[O-][N+](=O)C1=CC(=C(C=C1)C(=O)OCC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                            :      6.9264:     10.3610:     11.5039:     -1.1429:      0.0001:    YES   
*:          17060:COC1=C(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=CC(=C1)C=O                                                                                                                                                                         :      7.3413:     12.5690:     11.9626:      0.6064:      0.0001:    YES   
*:          17063:S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3                                                                                                                                                                                                   :      4.5855:      5.3860:      8.9159:     -3.5299:      0.0001:    YES   
*:          17065:[O-][N+](=O)C1=CC=C(C=C1)C=NN=CC2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                             :      5.7568:      9.2220:     10.2109:     -0.9889:      0.0001:    YES   
*:          17072:OC1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                                                     :      2.9207:      8.2720:      7.0754:      1.1966:      0.0001:    YES   
*:          17075:OC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                         :      3.2081:      8.2720:      7.3932:      0.8788:      0.0000:    YES   
*:          17078:CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2                                                                                                                                                                                                    :      3.6372:      7.7010:      7.8675:     -0.1665:      0.0001:    YES   
*:          17088:OC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1                                                                                                                                                                                                      :      4.0263:      8.4720:      8.2977:      0.1743:      0.0001:    YES   
*:          17092:O=C(SSC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.2192:      6.5230:      7.4054:     -0.8824:      0.0001:    YES   
*:          17095:OC(=O)C1=C(C=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                  :      4.1468:     10.4080:      8.4309:      1.9771:      0.0000:    YES   
*:          17096:OC(=O)C1(O)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                 :      5.4708:      9.7120:      9.8947:     -0.1827:      0.0001:    YES   
*:          17097:OC(=O)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      4.1468:     10.4800:      8.4309:      2.0491:      0.0000:    YES   
*:          17108:CC1=CC(=O)C(=CC1=O)C2=CC(=O)C(=CC2=O)C                                                                                                                                                                                               :      6.0344:     16.1270:     10.5177:      5.6093:      0.0000:    YES   
*:          17109:OC1=CC=C(O)C2=C(O)C3=C(C=CC=C3)C(=C12)O                                                                                                                                                                                              :      9.9753:     20.2200:     14.8745:      5.3455:      0.0001:    YES   
*:          17124:OC1=C(O)C=C(C=C1)C(=O)C(=O)C2=CC(=C(O)C=C2)O                                                                                                                                                                                         :     11.2799:     24.0430:     16.3168:      7.7262:      0.0001:    YES   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                                                                                                       :      2.9271:      7.1670:      7.0825:      0.0845:      0.0001:    YES   
*:          17142:CC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                    :      3.7370:      7.9550:      7.9779:     -0.0229:      0.0001:    YES   
*:          17151:[O-][N+](=O)C(=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      3.0436:      6.8070:      7.2113:     -0.4043:      0.0001:    YES   
*:          17152:ON=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                    :      4.1625:      9.0220:      8.4483:      0.5737:      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   
*:          17161:OC(=O)C1=C(C=CC=C1)N=CC2=CC=CC=C2                                                                                                                                                                                                    :      3.9777:      8.7030:      8.2439:      0.4591:      0.0000:    YES   
*:          17167:COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                                    :      7.0590:      9.7470:     11.6505:     -1.9035:      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   
*:          17178:OC(=O)C1=C(C=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                                 :      6.6942:     13.6090:     11.2471:      2.3619:      0.0000:    YES   
*:          17185:OC1=C(C=CC=C1)C(=O)CC(=O)C2=CC=CN=C2                                                                                                                                                                                                 :      5.3277:     12.6500:      9.7364:      2.9136:      0.0000:    YES   
*:          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   
*:          17194:COC1=CC=C(C=C1S(O)(=O)=O)C2=NC3=CC=CC=C3S2                                                                                                                                                                                           :      9.9058:     15.1000:     14.7977:      0.3023:      0.0001:    YES   
*:          17196:CC(=O)OC1=CC=C2C(=C1C)OC(=O)C3=C2OC(=N3)C                                                                                                                                                                                            :      9.1248:     10.0680:     13.9343:     -3.8663:      0.0001:    YES   
*:          17208:[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC3=C(OCO3)C=C2                                                                                                                                                                             :     11.3130:     12.3790:     16.3534:     -3.9744:      0.0001:    YES   
*:          17213:CC1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                         :      0.8569:      3.6540:      4.7938:     -1.1398:      0.0001:    YES   
*:          17215:C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2                                                                                                                                                                                                       :      2.6028:      4.4150:      6.7240:     -2.3090:      0.0000:    YES   
*:          17218:CC1=NC2=C(C=CC=C2)C3=C(N)C=CC=C13                                                                                                                                                                                                    :      4.7059:     10.5820:      9.0491:      1.5329:      0.0001:    YES   
*:          17225:O=C(C=NNC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.4884:      7.8700:      8.8086:     -0.9386:      0.0000:    YES   
*:          17229:O=C1N(CC2=CC=CC=C2)NC3=C1C=CC=C3                                                                                                                                                                                                     :      6.2948:     11.3860:     10.8056:      0.5804:      0.0001:    YES   
*:          17234:COC1=C(NC2=NC3=CC=CC=C3S2)C=CC=C1                                                                                                                                                                                                    :      6.8637:     11.3660:     11.4346:     -0.0686:      0.0001:    YES   
*:          17236:OS(=O)(=O)C1=C(CCC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O                                                                                                                                                         :     12.7493:     20.6660:     17.9413:      2.7247:      0.0001:    YES   
*:          17240:NC1=CC=C(N)C2=C(O)C3=C(C=CC=C3)C(=C12)O                                                                                                                                                                                              :     10.7344:     19.1590:     15.7138:      3.4452:      0.0001:    YES   
*:          17242:O=C(NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                                   :      7.6476:     11.3140:     12.3012:     -0.9872:      0.0001:    YES   
*:          17245:CCOC(=O)C(=CC1=CNC2=C1C=CC=C2)C#N                                                                                                                                                                                                    :      7.5883:     11.6970:     12.2356:     -0.5386:      0.0001:    YES   
*:          17246:O=CNC1=CC=C(C=C1)C2=CC=C(NC=O)C=C2                                                                                                                                                                                                   :      7.9260:     11.7930:     12.6090:     -0.8160:      0.0001:    YES   
*:          17250:O[C]1(CC2=CC=CC=N2)C(=O)NC3=C1C=CC=C3                                                                                                                                                                                                :      6.5291:     13.3050:     11.0646:      2.2404:      0.0001:    YES   
*:          17251:C[C]1(NC(=O)NC1=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                :      8.9606:     10.7850:     13.7528:     -2.9678:      0.0001:    YES   
*:          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   
*:          17267:CC1=C(C(=CC(=C1)[N+]([O-])=O)C)C2=C(C=CC=C2)[N+]([O-])=O                                                                                                                                                                             :      4.0377:      8.1060:      8.3103:     -0.2043:      0.0001:    YES   
*:          17268:COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)[N+]([O-])=O                                                                                                                                                                                       :      6.5908:     12.5450:     11.1328:      1.4122:      0.0001:    YES   
*:          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   
*:          17276:NC1=C(C=C(C=C1)S(=O)(=O)C2=CC(=C(N)C=C2)C(O)=O)C(O)=O                                                                                                                                                                                :     14.7441:     22.9000:     20.1466:      2.7534:      0.0001:    YES   
*:          17281:CN1C2=C(NC(=S)C3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                   :      5.0023:      8.4070:      9.3767:     -0.9697:      0.0001:    YES   
*:          17299:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(O)=O)C=NC2=N1)O                                                                                                                                                                                       :     16.2131:     22.5950:     21.7706:      0.8244:      0.0001:    YES   
*:          17301:OC1=CC2=C(C=C1)C3=C(CC2)C=CC=C3                                                                                                                                                                                                      :      2.7735:      7.6360:      6.9127:      0.7233:      0.0000:    YES   
*:          17302:CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                       :      2.1200:      5.6700:      6.1902:     -0.5202:      0.0000:    YES   
*:          17305:O=C1CCCC2=C1C=CC3=C2C=CC=C3                                                                                                                                                                                                          :      2.0539:      6.2080:      6.1172:      0.0908:      0.0000:    YES   
*:          17307:O1[CH]([CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                  :      2.5519:      6.1060:      6.6677:     -0.5617:      0.0001:    YES   
*:          17310:O=C1CCCC2=CC=C3C=CC=CC3=C12                                                                                                                                                                                                          :      1.7145:      6.2080:      5.7420:      0.4660:      0.0001:    YES   
*:          17315:CC1=CC(=C(O)C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                    :      4.6890:      6.5510:      9.0303:     -2.4793:      0.0000:    YES   
*:          17319:CC1=CC=C(C=C1)C(=O)C2=CC=C(O)C=C2                                                                                                                                                                                                    :      4.6018:      9.6520:      8.9340:      0.7180:      0.0000:    YES   
*:          17320:COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      2.7103:      6.9390:      6.8428:      0.0962:      0.0000:    YES   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      3.7724:      4.8480:      8.0170:     -3.1690:      0.0000:    YES   
*:          17324:O=C(COC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      1.8794:      6.5210:      5.9242:      0.5968:      0.0000:    YES   
*:          17328:CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                      :      3.5776:      4.8480:      7.8017:     -2.9537:      0.0000:    YES   
*:          17338:O=S(=O)(C=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      1.6037:      6.8040:      5.6194:      1.1846:      0.0001:    YES   
*:          17339:OC(=O)CC1=CC=C(SC2=CC=CC=C2)C=C1                                                                                                                                                                                                     :      3.2998:      9.5880:      7.4946:      2.0934:      0.0000:    YES   
*:          17340:OC(=O)[CH](SC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.4420:     10.0250:      7.6518:      2.3732:      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   
*:          17351:CC(=O)C1=CC(=C2C=CC=CC2=C1O)C(C)=O                                                                                                                                                                                                   :      4.5522:      9.6420:      8.8791:      0.7629:      0.0000:    YES   
*:          17354:CC1=C(OC2=C(C=CC=C2)C(O)=O)C=CC=C1                                                                                                                                                                                                   :      6.0595:      8.5820:     10.5455:     -1.9635:      0.0000:    YES   
*:          17361:COC(=O)C1=CC=CC(=C1O)C2=CC=CC=C2                                                                                                                                                                                                     :      4.4140:      6.4570:      8.7263:     -2.2693:      0.0000:    YES   
*:          17365:OC(=O)C1=C(O)C=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      6.8226:     10.1690:     11.3891:     -1.2201:      0.0000:    YES   
*:          17372:COC1=C2OC(=CC(=O)C2=C(OC)C3=C1OC=C3)C                                                                                                                                                                                                :      7.1204:      9.3660:     11.7183:     -2.3523:      0.0001:    YES   
*:          17373:O=S(=O)(OCC1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                                                                                                             :      6.4361:     10.1210:     10.9618:     -0.8408:      0.0001:    YES   
*:          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   
*:          17388:CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.3018:      7.4980:      8.6023:     -1.1043:      0.0000:    YES   
*:          17389:CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      4.6674:      9.3240:      9.0064:      0.3176:      0.0000:    YES   
*:          17391:CC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      4.7545:      8.8700:      9.1028:     -0.2328:      0.0000:    YES   
*:          17394:NC(=O)CC1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                                                     :      4.8428:      7.9960:      9.2003:     -1.2043:      0.0001:    YES   
*:          17396:CC1=CC=C(NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                      :      4.5597:      8.8700:      8.8874:     -0.0174:      0.0000:    YES   
*:          17400:O=C(NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.8364:      9.4070:      8.0878:      1.3192:      0.0000:    YES   
*:          17402:ON=C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      2.8988:      7.4170:      7.0512:      0.3658:      0.0001:    YES   
*:          17403:C[CH](O)C1=CC2=C(NC3=CC=CC=C23)C=C1                                                                                                                                                                                                  :      6.4527:     10.8210:     10.9802:     -0.1592:      0.0001:    YES   
*:          17408:CN(C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                      :      4.6674:      7.6020:      9.0064:     -1.4044:      0.0000:    YES   
*:          17410:ON=C([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      5.4152:     11.8540:      9.8332:      2.0208:      0.0001:    YES   
*:          17416:COC1=CC=C(C=C1)N=CC2=C(O)C=CC=C2                                                                                                                                                                                                     :      5.0231:      9.2180:      9.3997:     -0.1817:      0.0000:    YES   
*:          17418:OC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      5.4304:     11.7520:      9.8500:      1.9020:      0.0000:    YES   
*:          17419:CC(=O)NC1=CC(=CC=C1O)C2=CC=CC=C2                                                                                                                                                                                                     :      6.3711:     13.3070:     10.8899:      2.4171:      0.0000:    YES   
*:          17420:C1OC2=CC=C(CNC3=CC=CC=C3)C=C2O1                                                                                                                                                                                                      :      6.3505:      9.4070:     10.8672:     -1.4602:      0.0001:    YES   
*:          17426:COC1=CC=C(C=C1)C(=O)CC2=CC=CC=N2                                                                                                                                                                                                     :      2.9639:     10.2130:      7.1232:      3.0898:      0.0000:    YES   
*:          17427:COC1=CC=C(C=C1)C(=O)CC2=CC=CN=C2                                                                                                                                                                                                     :      3.8912:     10.2130:      8.1484:      2.0646:      0.0000:    YES   
*:          17429:NC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      6.6552:     10.9430:     11.2041:     -0.2611:      0.0000:    YES   
*:          17432:CC1=CC(=O)C(=C(C)N1C2=CC=CC=C2)C(O)=O                                                                                                                                                                                                :      6.7849:     12.5730:     11.3474:      1.2256:      0.0001:    YES   
*:          17445:CCOC1=C(OCC)C(=O)C2=C(C=CC=C2C1=O)[N+]([O-])=O                                                                                                                                                                                       :      6.5891:     11.2280:     11.1310:      0.0970:      0.0001:    YES   
*:          17464:CC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                 :      5.7362:      9.4010:     10.1881:     -0.7871:      0.0001:    YES   
*:          17465:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=CC=C2                                                                                                                                                                              :      8.7048:     13.3040:     13.4700:     -0.1660:      0.0001:    YES   
*:          17469:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=C(O)C=C2                                                                                                                                                                           :     11.1867:     17.2870:     16.2138:      1.0732:      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   
*:          17475:OC(=O)CNC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                              :     11.4238:     16.4050:     16.4758:     -0.0708:      0.0001:    YES   
*:          17476:CC(=O)NC1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                                    :      9.4534:     17.6140:     14.2976:      3.3164:      0.0001:    YES   
*:          17481:C(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      0.8562:      3.1960:      4.7931:     -1.5971:      0.0000:    YES   
*:          17482:CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                           :      0.8562:      3.1960:      4.7931:     -1.5971:      0.0000:    YES   
*:          17486:N=C(NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                        :      3.8315:      8.4880:      8.0824:      0.4056:      0.0000:    YES   
*:          17487:CC1=C(C=CC=C1)N=NC2=C(C)C=CC=C2                                                                                                                                                                                                      :      3.0734:      4.7470:      7.2442:     -2.4972:      0.0000:    YES   
*:          17490:C1CN=C(CC2=C3C=CC=CC3=CC=C2)N1                                                                                                                                                                                                       :      4.3292:      8.2970:      8.6325:     -0.3355:      0.0001:    YES   
*:          17494:O=NN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                       :      3.8436:      7.8730:      8.0957:     -0.2227:      0.0000:    YES   
*:          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   
*:          17499:NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      5.7398:     12.5170:     10.1920:      2.3250:      0.0000:    YES   
*:          17502:CC(C)(C1=CC=CN=C1)C(=O)C2=CC=CN=C2                                                                                                                                                                                                   :      4.5961:     11.6220:      8.9276:      2.6944:      0.0001:    YES   
*:          17509:C(CC1=CC=CC=C1)ON=CC2=CC=NC=C2                                                                                                                                                                                                       :      4.8820:      7.7960:      9.2437:     -1.4477:      0.0001:    YES   
*:          17515:[O-][N+](=O)C[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      5.0864:      9.5920:      9.4697:      0.1223:      0.0001:    YES   
*:          17517:CN(C(=O)NC1=CC=CC=C1)C2=CC=C(O)C=C2                                                                                                                                                                                                  :      9.6967:     12.6250:     14.5665:     -1.9415:      0.0001:    YES   
*:          17520:COC1=CC=C(C=C1)N=NC2=CC=C(OC)C=C2                                                                                                                                                                                                    :      5.2290:      7.2880:      9.6274:     -2.3394:      0.0000:    YES   
*:          17523:NNC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      8.3944:     13.3230:     13.1268:      0.1962:      0.0001:    YES   
*:          17524:CCOC(=O)C1=CN=C(N=C1C)C2=CC=CC=C2                                                                                                                                                                                                    :      4.6014:      8.6740:      8.9335:     -0.2595:      0.0000:    YES   
*:          17530:CC1=CC=C[N+](=C1)CC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                     :     10.0595:     16.0590:     14.9676:      1.0914:      0.0001:    YES   
*:          17531:CC[CH](NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                                                                            :      8.7769:     15.7900:     13.5496:      2.2404:      0.0001:    YES   
*:          17533:CC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                                                                                                          :      7.0307:     12.8240:     11.6192:      1.2048:      0.0001:    YES   
*:          17535:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                          :      9.4959:     15.9960:     14.3445:      1.6515:      0.0001:    YES   
*:          17536:CC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2)S(N)(=O)=O                                                                                                                                                                                          :      9.1834:     12.9750:     13.9990:     -1.0240:      0.0001:    YES   
*:          17537:CN(NS(=O)(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                            :      7.5624:     11.6060:     12.2070:     -0.6010:      0.0001:    YES   
*:          17543:NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                              :     15.2009:     23.4720:     20.6516:      2.8204:      0.0001:    YES   
*:          17551:N#CC1CC2CC1C3N=NN(C23)C4=CC=CC=C4                                                                                                                                                                                                    :      6.8517:      9.1340:     11.4213:     -2.2873:      0.0002:    YES   
*:          17553:CC(=NNC(=O)C1=CC=NC=C1)C2=CC=C(N)C=C2                                                                                                                                                                                                :      8.7108:     15.5320:     13.4766:      2.0554:      0.0001:    YES   
*:          17554:OCCSC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                  :      8.2912:     13.7260:     13.0127:      0.7133:      0.0001:    YES   
*:          17555:C(CSCC1=CC=CC=C1)OC2=C3N=CNC3=NC=N2                                                                                                                                                                                                  :      9.4834:     12.9100:     14.3307:     -1.4207:      0.0001:    YES   
*:          17562:CN1C(=O)N(C)C2=C(NC(=S)N2CC3=CC=CC=C3)C1=O                                                                                                                                                                                           :     10.6957:     11.1540:     15.6709:     -4.5169:      0.0001:    YES   
*:          17563:CN1C(=O)N(C)C2=C(N=C(NCC3=CC=CC=C3)S2)C1=O                                                                                                                                                                                           :     10.8343:     15.9710:     15.8242:      0.1468:      0.0001:    YES   
*:          17564:NNC(=O)C1=C(SSC2=C(C=CC=C2)C(=O)NN)C=CC=C1                                                                                                                                                                                           :     11.4249:     18.6460:     16.4771:      2.1689:      0.0001:    YES   
*:          17565:CC1=CC2=C(C=C1C)N(CCO)C3=NC(=O)NC(=O)C3=N2                                                                                                                                                                                           :     11.4730:     14.5030:     16.5303:     -2.0273:      0.0001:    YES   
*:          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   
*:          17573:[O-][N+](=O)C1=C(NCCNC2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1                                                                                                                                                                               :      9.7626:     11.6290:     14.6394:     -3.0104:      0.0001:    YES   
*:          17595:C[CH](C1=CC=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                                     :      3.1999:      7.1780:      7.3841:     -0.2061:      0.0000:    YES   
*:          17600:C(OCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      2.4215:      5.2500:      6.5236:     -1.2736:      0.0000:    YES   
*:          17602:CC1=C(O)C=CC(=C1)CC2=CC=CC=C2                                                                                                                                                                                                        :      3.4252:      7.2590:      7.6332:     -0.3742:      0.0000:    YES   
*:          17604:OC1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                                                                          :      1.5116:      7.1780:      5.5176:      1.6604:      0.0000:    YES   
*:          17605:O=S(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                        :     -0.1121:      9.4910:      3.7226:      5.7684:      0.0001:    YES   
*:          17613:C(COC1=CC=CC=C1)OC2=CC=CC=C2                                                                                                                                                                                                         :      3.0119:      5.7380:      7.1762:     -1.4382:      0.0000:    YES   
*:          17615:O[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      4.9725:      9.0700:      9.3438:     -0.2738:      0.0000:    YES   
*:          17616:COC1=C(OCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                         :      2.9042:      5.8180:      7.0572:     -1.2392:      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   
*:          17619:CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                                       :      3.4421:      7.1240:      7.6518:     -0.5278:      0.0000:    YES   
*:          17622:CC(C)C(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                                                                       :      3.2014:      6.6560:      7.3857:     -0.7297:      0.0000:    YES   
*:          17635:CCOC(=O)C1=CC=C2C=C(OC)C=CC2=C1                                                                                                                                                                                                      :      4.0324:      6.5750:      8.3045:     -1.7295:      0.0000:    YES   
*:          17637:CC(C)CC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                  :      4.9805:      8.0490:      9.3526:     -1.3036:      0.0000:    YES   
*:          17639:CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                                  :      3.5341:     11.0300:      7.7536:      3.2764:      0.0000:    YES   
*:          17647:C=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C                                                                                                                                                                                                    :      4.8512:      6.4130:      9.2097:     -2.7967:      0.0000:    YES   
*:          17648:CC(=O)OC1=C2CC=CCC2=C(OC(C)=O)C=C1                                                                                                                                                                                                   :      5.9919:      6.1880:     10.4707:     -4.2827:      0.0000:    YES   
*:          17653:COC1=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=CC=C1                                                                                                                                                                                              :      5.6360:      7.7120:     10.0773:     -2.3653:      0.0001:    YES   
*:          17670:CC(=C)CCC1=C2C=CC=CC2=CC=N1                                                                                                                                                                                                          :      1.2292:      5.6820:      5.2055:      0.4765:      0.0000:    YES   
*:          17675:C[N+]1=C(C=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                                      :      7.6548:     11.4620:     12.3092:     -0.8472:      0.0000:    YES   
*:          17678:CNC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                          :      3.7692:      6.9670:      8.0135:     -1.0465:      0.0000:    YES   
*:          17679:CC1=C[N+](=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                                      :      7.7420:     11.3570:     12.4055:     -1.0485:      0.0000:    YES   
*:          17694:C[CH](CC1=C2C=CC=CC2=CC=C1)C(N)=O                                                                                                                                                                                                    :      3.6285:      9.8100:      7.8579:      1.9521:      0.0000:    YES   
*:          17706:C[CH]1N[CH](C)C2=C3C=CC=CC3=CC=C2O1                                                                                                                                                                                                  :      3.7196:      7.0430:      7.9586:     -0.9156:      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   
*:          17717:CC1=CC=CC(=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                                  :     10.3430:     14.5380:     15.2810:     -0.7430:      0.0000:    YES   
*:          17727:CS(=O)(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      6.6284:      7.5200:     11.1744:     -3.6544:      0.0001:    YES   
*:          17729:CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                                               :      6.0502:      5.2780:     10.5352:     -5.2572:      0.0001:    YES   
*:          17730:CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C)C=CC=C2                                                                                                                                                                                               :      6.0502:      6.5470:     10.5352:     -3.9882:      0.0001:    YES   
*:          17731:CC1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1                                                                                                                                                                                               :      3.5851:      6.5470:      7.8100:     -1.2630:      0.0001:    YES   
*:          17739:COC1=CC(=CC=C1O)C(=O)C[N+]2=CC=CC=C2                                                                                                                                                                                                 :     10.9333:     18.9100:     15.9337:      2.9763:      0.0000:    YES   
*:          17740:OS(=O)(=O)[CH](NCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      6.9915:     11.0620:     11.5758:     -0.5138:      0.0001:    YES   
*:          17747:CCOC(=O)C1=C(O)C2=C(OC)C=CC(=C2N=C1)OC                                                                                                                                                                                               :      8.8722:     11.5690:     13.6551:     -2.0861:      0.0001:    YES   
*:          17748:CCOC(=O)C1=NC2=C(OC)C=CC(=C2C(=C1)O)OC                                                                                                                                                                                               :      9.8867:     14.6700:     14.7765:     -0.1065:      0.0001:    YES   
*:          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   
*:          17754:C(CC1=CC=NC=C1)SCC2=CC=CC=C2                                                                                                                                                                                                         :      2.5617:      8.0510:      6.6785:      1.3725:      0.0000:    YES   
*:          17760:NC(=N)N(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      6.0421:     10.6720:     10.5262:      0.1458:      0.0000:    YES   
*:          17764:C[N+]1=C2C=C(N)C=CC2=CC3=C1C=C(N)C=C3                                                                                                                                                                                                :     13.2113:     18.7470:     18.4520:      0.2950:      0.0001:    YES   
*:          17777:COC1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                           :      7.1169:     11.7190:     11.7145:      0.0045:      0.0001:    YES   
*:          17781:CC1=C(C=CC(=C1)N)N=NC2=C(C)C(=CC=C2)S(O)(=O)=O                                                                                                                                                                                       :     10.1583:     14.5290:     15.0769:     -0.5479:      0.0001:    YES   
*:          17782:CC1=CC(=C(C=C1)N=NC2=C(C)C=C(N)C=C2)S(O)(=O)=O                                                                                                                                                                                       :     10.0712:     14.5290:     14.9805:     -0.4515:      0.0001:    YES   
*:          17787:S=C(NCCC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                                                                                      :      5.1492:     10.5720:      9.5392:      1.0328:      0.0001:    YES   
*:          17804:CCNC1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                   :      9.3970:     12.4530:     14.2352:     -1.7822:      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   
*:          17816:NC1=NC2=C(N=CN2)C(=N1)SCCCC3=CC=CC=C3                                                                                                                                                                                                :      9.0138:     10.3960:     13.8116:     -3.4156:      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   
*:          17825:C(NNCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      5.1428:      9.3440:      9.5320:     -0.1880:      0.0000:    YES   
*:          17827:C(CC1=CC=CC=N1)NCC2=CC=CC=C2                                                                                                                                                                                                         :      3.6535:      9.7260:      7.8856:      1.8404:      0.0000:    YES   
*:          17829:NC1=CC=C(CCC2=CC=C(N)C=C2)C=C1                                                                                                                                                                                                       :      4.7526:     10.0990:      9.1007:      0.9983:      0.0000:    YES   
*:          17832:CC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                                                                                      :      4.0143:     13.1530:      8.2845:      4.8685:      0.0001:    YES   
*:          17842:CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C(=CC=C1)C                                                                                                                                                                                            :      6.3060:     10.0000:     10.8180:     -0.8180:      0.0001:    YES   
*:          17850:NC1=C(OCOCOC2=C(N)C=CC=C2)C=CC=C1                                                                                                                                                                                                    :      7.4986:     14.6950:     12.1365:      2.5585:      0.0000:    YES   
*:          17855:CCC1(CCOC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                                 :      6.7097:     10.9320:     11.2642:     -0.3322:      0.0001:    YES   
*:          17865:CCOC1=C(NC2=C(C=C(N)C=C2)S(O)(=O)=O)C=CC=C1                                                                                                                                                                                          :     11.1967:     16.8660:     16.2248:      0.6412:      0.0001:    YES   
*:          17870:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C#N                                                                                                                                                                                             :     11.1731:     13.7720:     16.1987:     -2.4267:      0.0001:    YES   
*:          17871:CC1=C(N)C=CC(=C1S(O)(=O)=O)C2=CC=C(N)C(=C2S(O)(=O)=O)C                                                                                                                                                                               :     16.2607:     22.8630:     21.8233:      1.0397:      0.0001:    YES   
*:          17872:NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(N)(=O)=O)C=C1                                                                                                                                                                                   :      9.9610:     13.9510:     14.8587:     -0.9077:      0.0001:    YES   
*:          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   
*:          17881:O=C1C(=C(N2CC2)C(=O)C(=C1N3CC3)N4CC4)N5CC5                                                                                                                                                                                           :     11.9258:     17.0740:     17.0309:      0.0431:      0.0003:    YES   
*:          17883:CC1=CC(=C(C=C1)N=NC2=C(C)C=C(N)C=C2)S(N)(=O)=O                                                                                                                                                                                       :      9.7128:     12.3050:     14.5843:     -2.2793:      0.0001:    YES   
*:          17889:CC(=O)NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NC(C)=O                                                                                                                                                                                       :     14.3294:     19.5070:     19.6881:     -0.1811:      0.0001:    YES   
*:          17890:CN1C=NC(=C1S(=O)(=O)NC2=CC=CC=C2)N(C(C)=O)C(C)=O                                                                                                                                                                                     :     13.3017:     12.7210:     18.5519:     -5.8309:      0.0001:    YES   
*:          17893:NC(=N)NN=C(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                 :     14.5464:     22.2680:     19.9280:      2.3400:      0.0001:    YES   
*:          17897:CN1C=NC(=C1SC2=C3N=CN([CH]4O[CH](CO)[CH](O)[CH]4O)C3=NC(=N2)N)[N+]([O-])=O                                                                                                                                                           :     21.4093:     23.2800:     27.5151:     -4.2351:      0.0003:    YES   
*:          17904:O=C1[CH]2CC=CC[CH]2C(=O)[CH]3CC=CC[CH]13                                                                                                                                                                                             :      1.4149:      7.5480:      5.4107:      2.1373:      0.0001:    YES   
*:          17912:OC(=O)CCC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                     :      3.2013:     10.0380:      7.3856:      2.6524:      0.0000:    YES   
*:          17917:OC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCCC=C2                                                                                                                                                                                                :      4.3780:     11.4650:      8.6865:      2.7785:      0.0001:    YES   
*:          17918:CCCCC1=C2C=CC=CC2=CC=C1S(O)(=O)=O                                                                                                                                                                                                    :      5.8613:      9.1980:     10.3264:     -1.1284:      0.0001:    YES   
*:          17926:O[C]1(CCCCC1=O)CC2=CC3=C(OCO3)C=C2                                                                                                                                                                                                   :      5.0113:      9.0030:      9.3866:     -0.3836:      0.0001:    YES   
*:          17927:CC(=O)OC[CH]1CO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                                                :      5.8721:      8.3830:     10.3383:     -1.9553:      0.0000:    YES   
*:          17931:CCCCC1=C(O)C(=C2OC(=O)C=C(C)C2=C1)O                                                                                                                                                                                                  :      7.1832:     12.5170:     11.7877:      0.7293:      0.0000:    YES   
*:          17932:CO[CH]1O[CH]2CO[CH](O[CH]2[CH]3S[CH]13)C4=CC=CC=C4                                                                                                                                                                                   :      6.2846:     12.9430:     10.7943:      2.1487:      0.0002:    YES   
*:          17934:CCOC(=O)C=CC1=CC(=C(OC(C)=O)C=C1)OC                                                                                                                                                                                                  :      6.1659:      8.4080:     10.6631:     -2.2551:      0.0000:    YES   
*:          17935:CCOC(=O)[CH](C(=O)C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                               :      5.0806:      9.6270:      9.4633:      0.1637:      0.0000:    YES   
*:          17940:CCC(=O)OC1=CC=C(C=C1)C(OC(C)=O)OC(C)=O                                                                                                                                                                                               :      7.2360:      9.2690:     11.8461:     -2.5771:      0.0000:    YES   
*:          17942:CCOC(=O)C(OC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                                 :      7.1217:      8.6110:     11.7198:     -3.1088:      0.0000:    YES   
*:          17943:COC1=CC(=CC=C1OC(C)=O)C(OC(C)=O)OC(C)=O                                                                                                                                                                                              :      6.9897:     10.6200:     11.5738:     -0.9538:      0.0000:    YES   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                                       :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17950:CC1=CC=[N+](CCC2=CC=CC=C2)C=C1                                                                                                                                                                                                       :      7.3550:     10.7500:     11.9777:     -1.2277:      0.0000:    YES   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                                                                                 :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    YES   
*:          17959:C1CCN(CC1)CC2=COC3=C(O2)C=CC=C3                                                                                                                                                                                                      :      6.1260:      6.5770:     10.6190:     -4.0420:      0.0001:    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   
*:          17974:CCOC(=O)[CH]1CCC(=O)N1S(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                                        :      7.3957:      9.9140:     12.0227:     -2.1087:      0.0001:    YES   
*:          17975:CCOC(=O)C1=C(NC(=C1CCC(=O)OC)C(=O)OC)C(O)=O                                                                                                                                                                                          :     12.3151:     16.4550:     17.4612:     -1.0062:      0.0000:    YES   
*:          17978:NNC(=O)C1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                                 :     12.3463:     19.5580:     17.4957:      2.0623:      0.0001:    YES   
*:          17980:CC(C)C(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                                 :      7.3045:     15.2660:     11.9219:      3.3441:      0.0001:    YES   
*:          17992:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)[CH]2CCOC2=O                                                                                                                                                                                     :     10.5976:     14.4980:     15.5625:     -1.0645:      0.0001:    YES   
*:          17994:CCOC(=O)C[CH](C(=O)OCC)C1=C(O)N=C2N=C(N)N=C(O)C2=N1                                                                                                                                                                                  :     14.3794:     22.5130:     19.7435:      2.7695:      0.0001:    YES   
*:          17995:CCOC(=O)[CH](NC(C)=O)C(C)=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :     11.2003:     16.1920:     16.2288:     -0.0368:      0.0001:    YES   
*:          18000:C1CCC(=CC1)C#CC2=CCCCC2                                                                                                                                                                                                              :     -0.0272:      1.2470:      3.8165:     -2.5695:      0.0001:    YES   
*:          18006:COC1=CC=C(C=C1)[CH](C#N)N2CCCCC2                                                                                                                                                                                                     :      4.8148:     10.1270:      9.1694:      0.9576:      0.0001:    YES   
*:          18008:CC(C)N1C[CH](C)C(=O)N(C1=S)C2=CC=CC=C2                                                                                                                                                                                               :      3.5982:      7.8830:      7.8245:      0.0585:      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   
*:          18010:CCOC(=O)C1=C(CN(C)C)C2=C(N1)C=CC=C2                                                                                                                                                                                                  :      6.1986:     11.3820:     10.6993:      0.6827:      0.0001:    YES   
*:          18014:CC1(OCCO1)[CH](N)CC2=CNC3=C2C=CC=C3                                                                                                                                                                                                  :      8.8770:     13.1480:     13.6603:     -0.5123:      0.0001:    YES   
*:          18018:CCOC(=O)C=C(C)NC1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                  :      7.5327:     13.5830:     12.1741:      1.4089:      0.0000:    YES   
*:          18022:CC1=CC(=C(C=C1)N2C(=CC(C)(C)NC2=S)C)S(O)(=O)=O                                                                                                                                                                                       :      8.4460:     11.2930:     13.1839:     -1.8909:      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   
*:          18028:O=C1C=C(N2CCOCC2)C(=O)C=C1N3CCOCC3                                                                                                                                                                                                   :      6.5505:     16.6110:     11.0883:      5.5227:      0.0001:    YES   
*:          18035:CC1=CC=CC(=C1)N2C(=CC(C)(C)NC2=S)C                                                                                                                                                                                                   :      4.0614:      4.9630:      8.3365:     -3.3735:      0.0001:    YES   
*:          18048:CC(C)C1=CC=C(C=C1)C=C(C)C(C)=O                                                                                                                                                                                                       :      0.2333:      5.4470:      4.1044:      1.3426:      0.0000:    YES   
*:          18057:CC1=C(C=CC=C1)C(=O)OC2CCCCC2                                                                                                                                                                                                         :      2.9308:      4.1570:      7.0866:     -2.9296:      0.0000:    YES   
*:          18069:OC(=O)CCC[CH]1CCCC2=C1C=CC=C2                                                                                                                                                                                                        :      1.5948:      7.0520:      5.6096:      1.4424:      0.0000:    YES   
*:          18072:CCOC1=C(C=CC=C1)C(=O)OC2CCCC2                                                                                                                                                                                                        :      3.5211:      5.4280:      7.7392:     -2.3112:      0.0000:    YES   
*:          18073:CC(C)=CC(=O)O[CH]1CC(=O)C(=C1C)CC=C                                                                                                                                                                                                  :      3.4657:      6.7450:      7.6780:     -0.9330:      0.0000:    YES   
*:          18077:OC1CCC(CC1)C2=CC=C(CC(O)=O)C=C2                                                                                                                                                                                                      :      4.2617:     11.4890:      8.5579:      2.9311:      0.0000:    YES   
*:          18078:CCOC(=O)[CH](CCC1=CC=CC=C1)C(C)=O                                                                                                                                                                                                    :      1.9596:      7.6520:      6.0129:      1.6391:      0.0000:    YES   
*:          18080:CC(C)OC1=C(CC(C)=C)C=C2OCOC2=C1                                                                                                                                                                                                      :      3.2864:      5.8300:      7.4797:     -1.6497:      0.0000:    YES   
*:          18084:CCCCOC1=C2OCOC2=CC(=C1)C=CC                                                                                                                                                                                                          :      2.9386:      6.1570:      7.0952:     -0.9382:      0.0000:    YES   
*:          18086:CCOC(=O)[C](CC)(C(=O)OC)C1=CC=CC=C1                                                                                                                                                                                                  :      3.8106:      7.1030:      8.0592:     -0.9562:      0.0000:    YES   
*:          18092:CCCOC(=O)C1=C(C=CC=C1)C(=O)OCCC                                                                                                                                                                                                      :      4.2927:      6.1580:      8.5922:     -2.4342:      0.0000:    YES   
*:          18097:CC(=O)OC[CH]1CO[C](C)(CC2=CC=CC=C2)O1                                                                                                                                                                                                :      5.4789:      8.0000:      9.9036:     -1.9036:      0.0001:    YES   
*:          18107:CCOC(=O)C[C]1(C)OC[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                :      4.5441:      8.0000:      8.8702:     -0.8702:      0.0001:    YES   
*:          18110:COC(=O)CCC[CH](SC1=CC=CC=C1)C(=O)OC                                                                                                                                                                                                  :      4.6790:      8.6820:      9.0193:     -0.3373:      0.0000:    YES   
*:          18111:C=CCOC(=O)[CH]1C[CH]2O[CH]2C[CH]1C(=O)OCC=C                                                                                                                                                                                          :      5.3554:      8.7930:      9.7671:     -0.9741:      0.0001:    YES   
*:          18113:COC1=C(OC(C)=O)C=CC(=C1)CCCCC(O)=O                                                                                                                                                                                                   :      6.0594:     10.1330:     10.5453:     -0.4123:      0.0000:    YES   
*:          18114:COC1=CC=C(C[CH](C)S[CH](CC(O)=O)C(O)=O)C=C1                                                                                                                                                                                          :      6.9092:     15.3130:     11.4849:      3.8281:      0.0000:    YES   
*:          18123:C[CH]1C[CH](C)[CH]2[CH](C1)NC3=C2C=CC=C3                                                                                                                                                                                             :      2.8414:      5.3090:      6.9878:     -1.6788:      0.0001:    YES   
*:          18127:O=C(CCN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                           :      2.1677:      8.1770:      6.2430:      1.9340:      0.0000:    YES   
*:          18138:COC1=CC=C(C=C1)[CH]2CC(=CC[CH]2N)C                                                                                                                                                                                                   :      2.7464:      7.0420:      6.8827:      0.1593:      0.0000:    YES   
*:          18143:C[CH](CC(O)(C1=CC=CS1)C2=CC=CS2)N(C)C                                                                                                                                                                                                :      6.4407:     11.2210:     10.9669:      0.2541:      0.0001:    YES   
*:          18152:C[CH]1CC2=C(C=C(OCCN(C)C)C=C2)C1=O                                                                                                                                                                                                   :      4.6063:      9.6070:      8.9389:      0.6681:      0.0000:    YES   
*:          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   
*:          18164:CCCCOC1=CC=C(CN2CCOC2=O)C=C1                                                                                                                                                                                                         :      4.4559:      9.0270:      8.7726:      0.2544:      0.0000:    YES   
*:          18169:CCCCOC(=O)C1=CC=C(OC(=O)N(C)C)C=C1                                                                                                                                                                                                   :      5.9058:      8.9750:     10.3755:     -1.4005:      0.0000:    YES   
*:          18171:COC(=O)C=CC1=C(C=CC=C1)N(CCO)CCO                                                                                                                                                                                                     :      6.1947:     12.8100:     10.6949:      2.1151:      0.0000:    YES   
*:          18173:CC(C)C1=CC=C(C=C1)C2OCC(C)(CO2)[N+]([O-])=O                                                                                                                                                                                          :      3.1441:      8.4520:      7.3224:      1.1296:      0.0001:    YES   
*:          18176:COC1=CC(=CC(=C1OC)OC)[CH]2NC(=O)C(C)(C)O2                                                                                                                                                                                            :      7.8398:     12.4010:     12.5137:     -0.1127:      0.0001:    YES   
*:          18178:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](N)[CH]1O)C3=CC=CC=C3                                                                                                                                                                                  :      9.1623:     18.9170:     13.9757:      4.9413:      0.0001:    YES   
*:          18179:CCN(CCO)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC                                                                                                                                                                                                :      9.4377:     12.6400:     14.2802:     -1.6402:      0.0000:    YES   
*:          18180:CCCCCCCOC1=C(C=CC=C1[N+]([O-])=O)C(O)=O                                                                                                                                                                                              :      4.8200:      9.8570:      9.1752:      0.6818:      0.0000:    YES   
*:          18184:COC1=CC=C(C=C1)C=N[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O                                                                                                                                                                                 :     10.9761:     16.0780:     15.9809:      0.0971:      0.0001:    YES   
*:          18185:COC(=O)C1=CC(=CC(=C1)C(=O)OC)N(CCO)CCO                                                                                                                                                                                               :      8.8602:     14.0770:     13.6418:      0.4352:      0.0000:    YES   
*:          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   
*:          18204:COC1=C(OC)C(=CC(=C1)C=CC(=O)NCC(=O)NN)OC                                                                                                                                                                                             :     12.6630:     17.6180:     17.8459:     -0.2279:      0.0001:    YES   
*:          18206:CC1=NC(=NC(=C1)C)SCCC2=[N+](C)C=CC=C2                                                                                                                                                                                                :     10.4064:     13.9170:     15.3511:     -1.4341:      0.0001:    YES   
*:          18207:C1CCN(CC1)CCN2N=NC(=N2)C3=CC=CC=C3                                                                                                                                                                                                   :      7.8574:      9.1670:     12.5331:     -3.3661:      0.0001:    YES   
*:          18208:CCC1=C(NC2=CC=C(C)C(=C2)C)N=C(N)N=C1N                                                                                                                                                                                                :      8.3750:     12.3470:     13.1054:     -0.7584:      0.0001:    YES   
*:          18211:CCCC=C(C)C#CC1=CCCCC1                                                                                                                                                                                                                :     -0.7681:      0.8930:      2.9973:     -2.1043:      0.0001:    YES   
*:          18215:CC1(C)CCC(C)(C)C2=C1C=CC=C2                                                                                                                                                                                                          :     -0.1912:      1.8010:      3.6351:     -1.8341:      0.0000:    YES   
*:          18216:CC(C)[CH]1CCC2=C1C(=CC=C2C)C                                                                                                                                                                                                         :      0.1898:      1.9630:      4.0564:     -2.0934:      0.0000:    YES   
*:          18217:CC(C)C1=C2[CH](C)CCC2=C(C)C=C1                                                                                                                                                                                                       :     -0.3443:      1.9630:      3.4658:     -1.5028:      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   
*:          18221:CCN(CC)CC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                        :      3.9765:      8.4200:      8.2427:      0.1773:      0.0001:    YES   
*:          18222:CC1=CC=CC=[N+]1CC[N+]2=C(C)C=CC=C2                                                                                                                                                                                                   :     14.0551:     12.3040:     19.3849:     -7.0809:      0.0000:    YES   
*:          18232:CC(=O)C1=CC(=C2C=CC=CN12)C[N+](C)(C)C                                                                                                                                                                                                :     10.5545:     21.4070:     15.5149:      5.8921:      0.0001:    YES   
*:          18234:CC(C)C1=CC(=C(C)C=C1O)NC(=S)NCC=C                                                                                                                                                                                                    :      5.4772:     10.2510:      9.9017:      0.3493:      0.0001:    YES   
*:          18241:CN(C(C)=O)C1=C(C)C(=C(C)C=C1C)NC(C)=O                                                                                                                                                                                                :      6.2360:      9.5100:     10.7406:     -1.2306:      0.0000:    YES   
*:          18246:CCOC(=O)C1=C(NC(=O)CNC(C)C)C=CC=C1                                                                                                                                                                                                   :      7.6189:     12.3780:     12.2695:      0.1085:      0.0000:    YES   
*:          18248:CCC(CC)(CC1=CC=CC=C1)C(=O)NC(=O)NO                                                                                                                                                                                                   :      7.9285:     12.3130:     12.6117:     -0.2987:      0.0001:    YES   
*:          18250:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2                                                                                                                                                                                               :      9.1653:     11.7140:     13.9791:     -2.2651:      0.0001:    YES   
*:          18252:CCOC(=O)CNC1=CC(=CC=C1)NCC(=O)OCC                                                                                                                                                                                                    :      9.8402:     10.8890:     14.7251:     -3.8361:      0.0000:    YES   
*:          18266:CN1C(=O)N(C)C2=C(N=C(CCCCCCC(O)=O)N2)C1=O                                                                                                                                                                                            :     12.0196:     16.2460:     17.1345:     -0.8885:      0.0001:    YES   
*:          18267:CCCCOC(=O)CCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O                                                                                                                                                                                            :     10.7970:     13.8630:     15.7830:     -1.9200:      0.0001:    YES   
*:          18272:CCCCCCCC(=O)C1=CC=CC=C1                                                                                                                                                                                                              :      0.4214:      4.2700:      4.3124:     -0.0424:      0.0000:    YES   
*:          18292:CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C                                                                                                                                                                                                   :      2.1009:      7.7850:      6.1691:      1.6159:      0.0000:    YES   
*:          18293:CCC(CC)COC(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                         :      0.8948:      3.8010:      4.8357:     -1.0347:      0.0000:    YES   
*:          18294:CCCCCCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                           :      1.5507:      3.8010:      5.5608:     -1.7598:      0.0000:    YES   
*:          18297:CCCCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                         :      1.4051:      3.8010:      5.3999:     -1.5989:      0.0000:    YES   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                                  :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          18302:CC(C)C(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                     :      2.3503:      3.6110:      6.4449:     -2.8339:      0.0000:    YES   
*:          18303:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                       :      2.4088:      3.6110:      6.5095:     -2.8985:      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   
*:          18315:C[CH]1CC(C)(C)O[CH](O1)C2=CC=C(C)C=C2                                                                                                                                                                                                :      3.7361:      5.2100:      7.9769:     -2.7669:      0.0000:    YES   
*:          18319:CCC1(CC)COC(OC1)C2=CC=CC=C2                                                                                                                                                                                                          :      1.9555:      5.1300:      6.0083:     -0.8783:      0.0000:    YES   
*:          18320:CCC1(OCC(C)(C)CO1)C2=CC=CC=C2                                                                                                                                                                                                        :      2.2262:      5.1300:      6.3077:     -1.1777:      0.0000:    YES   
*:          18322:C[CH]1O[CH](OCC1(C)C)C2=CC=C(C)C=C2                                                                                                                                                                                                  :      2.6469:      5.2100:      6.7727:     -1.5627:      0.0000:    YES   
*:          18323:CCC[CH](C)COC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                      :      1.3540:      3.8010:      5.3434:     -1.5424:      0.0000:    YES   
*:          18326:CCC1(C)COC(C)(OC1)C2=CC=CC=C2                                                                                                                                                                                                        :      2.0697:      5.1300:      6.1347:     -1.0047:      0.0000:    YES   
*:          18329:CCC1(C)COC(CC2=CC=CC=C2)OC1                                                                                                                                                                                                          :      1.8478:      5.1300:      5.8893:     -0.7593:      0.0000:    YES   
*:          18331:CCCC1(C)COC(OC1)C2=CC=CC=C2                                                                                                                                                                                                          :      1.9555:      5.1300:      6.0083:     -0.8783:      0.0000:    YES   
*:          18334:O=C(OC[CH]1CCC=CC1)[CH]2CCC=CC2                                                                                                                                                                                                      :      1.1350:      3.2250:      5.1013:     -1.8763:      0.0000:    YES   
*:          18335:CCCCCCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                           :      1.9283:      3.5300:      5.9783:     -2.4483:      0.0000:    YES   
*:          18338:CC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                                      :      3.0847:      5.5850:      7.2568:     -1.6718:      0.0000:    YES   
*:          18339:CCCCCCOC(=O)COC1=CC=CC=C1                                                                                                                                                                                                            :      1.6020:      4.6560:      5.6176:     -0.9616:      0.0000:    YES   
*:          18343:CCCCCCC1=CC(=C(O)C=C1O)C(C)=O                                                                                                                                                                                                        :      4.2565:      9.2160:      8.5522:      0.6638:      0.0000:    YES   
*:          18349:C[CH](COC1=CC=C(C=C1)C(C)(C)C)OC=O                                                                                                                                                                                                   :      2.0571:      5.3250:      6.1207:     -0.7957:      0.0000:    YES   
*:          18350:CCC(CC)COC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                        :      2.4601:      5.0720:      6.5663:     -1.4943:      0.0000:    YES   
*:          18351:CCCCOCCOC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                                          :      1.5436:      5.8570:      5.5530:      0.3040:      0.0000:    YES   
*:          18352:CC(C)COCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                          :      1.5436:      6.2880:      5.5530:      0.7350:      0.0000:    YES   
*:          18355:COC1=CC=C(C=C1)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                                               :      3.0706:      6.4800:      7.2411:     -0.7611:      0.0001:    YES   
*:          18359:CCO[CH](C)OC1=CC=C(CCC(C)=O)C=C1                                                                                                                                                                                                     :      3.2969:      8.1880:      7.4914:      0.6966:      0.0000:    YES   
*:          18364:CCCCO[CH](C)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                     :      5.2369:      7.8330:      9.6361:     -1.8031:      0.0000:    YES   
*:          18366:CCCCOCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                         :      3.1089:      7.1270:      7.2835:     -0.1565:      0.0000:    YES   
*:          18368:COC1=CC=C(C=C1OC)C2OCC(C)(C)CO2                                                                                                                                                                                                      :      3.0430:      7.8330:      7.2106:      0.6224:      0.0000:    YES   
*:          18369:CCCCOC(=O)CC1=CC(=C(OC)C=C1)OC                                                                                                                                                                                                       :      4.6229:      6.9360:      8.9573:     -2.0213:      0.0000:    YES   
*:          18371:CCOC(=O)[CH]1[CH](C)[CH](C(=O)OCC)C(=O)C=C1C                                                                                                                                                                                         :      4.5374:      9.3030:      8.8628:      0.4402:      0.0000:    YES   
*:          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   
*:          18373:COC1=CC(=CC(=C1O)OC)C(=O)OCCC(C)C                                                                                                                                                                                                    :      6.2681:     10.4060:     10.7761:     -0.3701:      0.0000:    YES   
*:          18374:CCC(CC)OC(=O)C1=CC(=C(O)C(=C1)OC)OC                                                                                                                                                                                                  :      8.1084:     10.4060:     12.8107:     -2.4047:      0.0000:    YES   
*:          18382:CN[CH](C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                          :      2.1622:      5.4890:      6.2369:     -0.7479:      0.0000:    YES   
*:          18392:CC(C)N(C(C)C)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                     :      2.3694:      7.4370:      6.4660:      0.9710:      0.0000:    YES   
*:          18398:CC[CH](C)NC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                    :      3.1656:      7.6560:      7.3461:      0.3099:      0.0000:    YES   
*:          18399:CCCCNC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                         :      3.7278:      7.6560:      7.9677:     -0.3117:      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   
*:          18401:C[CH](CC1=CC=CC=C1)N(C)CCC(C)=O                                                                                                                                                                                                      :      2.0562:      8.3330:      6.1197:      2.2133:      0.0000:    YES   
*:          18403:C1CCN(CC1)CCOCC2=CC=CC=C2                                                                                                                                                                                                            :      2.8907:      7.3250:      7.0423:      0.2827:      0.0000:    YES   
*:          18410:CCC[CH](C)NC(=O)C1=CC=C(OCC)C=C1                                                                                                                                                                                                     :      4.2790:      8.9240:      8.5771:      0.3469:      0.0000:    YES   
*:          18412:COC1=C(C=CC=C1)[CH](O)[CH](C)N2CCCC2                                                                                                                                                                                                 :      4.8046:     11.0590:      9.1582:      1.9008:      0.0001:    YES   
*:          18413:COC1=CC=C(C=C1)[CH](O)[CH](C)N2CCCC2                                                                                                                                                                                                 :      4.8046:     11.0590:      9.1582:      1.9008:      0.0001:    YES   
*:          18422:CCC[C]1(C)NCCO[C]1(O)C2=CC=CC=C2                                                                                                                                                                                                     :      5.1169:     11.9830:      9.5034:      2.4796:      0.0001:    YES   
*:          18429:CCCC(C)(C)COC(=O)C1=CC(=CC=C1)N                                                                                                                                                                                                      :      3.1216:      7.1730:      7.2976:     -0.1246:      0.0000:    YES   
*:          18432:CCCCOC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                     :      6.5215:     11.3350:     11.0563:      0.2787:      0.0000:    YES   
*:          18433:COC1=CC=C(C=C1)[CH]2C[C](C)(O)[CH](O)C[CH]2N                                                                                                                                                                                         :      6.6255:     12.9320:     11.1712:      1.7608:      0.0001:    YES   
*:          18438:COC1=CC=C(C[CH](O)CN2CCOCC2)C=C1                                                                                                                                                                                                     :      5.5040:     13.1140:      9.9314:      3.1826:      0.0000:    YES   
*:          18442:CC(C)(CO)[CH](O)C(=O)NCCSC1=CC=CC=C1                                                                                                                                                                                                 :      8.1505:     11.9100:     12.8572:     -0.9472:      0.0001:    YES   
*:          18450:CCOC(=O)COC1=CC(=CC=C1)N(CCO)CCO                                                                                                                                                                                                     :      6.5928:     12.5730:     11.1351:      1.4379:      0.0000:    YES   
*:          18452:CCOC(=O)[C]1(CCCC[C]1(O)C#N)CCOC(C)=O                                                                                                                                                                                                :      6.1136:      9.7500:     10.6053:     -0.8553:      0.0001:    YES   
*:          18455:OC[CH](O)[CH](O)[CH](O)[CH](O)C(=O)NCCC1=CC=CC=C1                                                                                                                                                                                    :     13.6248:     14.6420:     18.9091:     -4.2671:      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   
*:          18461:CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCN2CCCC2                                                                                                                                                                                              :     11.1510:     13.2570:     16.1743:     -2.9173:      0.0001:    YES   
*:          18467:CC1=NC(=C(CCNCCC2=C(C)N=C(C)S2)S1)C                                                                                                                                                                                                  :      5.6411:     12.8450:     10.0829:      2.7621:      0.0001:    YES   
*:          18469:CCCCNC1=C2C=NN([CH]3CCCCO3)C2=NC=N1                                                                                                                                                                                                  :      8.9615:     13.9390:     13.7537:      0.1853:      0.0001:    YES   
*:          18472:CC(C)CSC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=N1)N                                                                                                                                                                             :     15.5412:     17.9790:     21.0278:     -3.0488:      0.0002:    YES   
*:          18485:CC1=CC=C(C=C1)N2CCN(CCCO)CC2                                                                                                                                                                                                         :      5.7761:     11.7520:     10.2322:      1.5198:      0.0000:    YES   
*:          18490:CCCC(=O)[CH](CCN(C)C)C1=CC=CC=N1                                                                                                                                                                                                     :      3.1363:     11.0940:      7.3138:      3.7802:      0.0000:    YES   
*:          18494:CCN(CC)CCOC1=CC=C(NC(C)=O)C=C1                                                                                                                                                                                                       :      5.9896:     12.3730:     10.4682:      1.9048:      0.0000:    YES   
*:          18496:CCN(CC)C1=CC(=O)C(=CC1=O)N(CC)CC                                                                                                                                                                                                     :      6.6887:     11.7900:     11.2411:      0.5489:      0.0000:    YES   
*:          18499:COCCCNCC(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                                                         :      6.8187:     12.1560:     11.3848:      0.7712:      0.0000:    YES   
*:          18506:CCCCOC1=C(OC)C=CC(=C1)CCC(=O)NN                                                                                                                                                                                                      :      6.3119:     13.3870:     10.8245:      2.5625:      0.0000:    YES   
*:          18510:ON=C1C2(CCCCC2)N(O)C(=O)C13CCCCC3                                                                                                                                                                                                    :      7.3366:     14.2430:     11.9573:      2.2857:      0.0001:    YES   
*:          18511:CC[N+](C)(CC)CCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                                                                          :     12.1067:     19.6460:     17.2308:      2.4152:      0.0001:    YES   
*:          18516:C1CCN(CC1)C2=CC=NC(=N2)N3CCCCC3                                                                                                                                                                                                      :      6.9306:      5.5540:     11.5085:     -5.9545:      0.0001:    YES   
*:          18518:CCCCCCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                 :      9.2486:      9.7880:     14.0711:     -4.2831:      0.0001:    YES   
*:          18519:CCCCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                :      9.8389:     11.0590:     14.7238:     -3.6648:      0.0001:    YES   
*:          18523:CCCCCCN(N=O)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                           :     13.7880:     12.8790:     19.0896:     -6.2106:      0.0001:    YES   
*:          18528:CC(C)=CCCC1=CC[C](C)(CC1)C=O                                                                                                                                                                                                         :     -0.3528:      3.0150:      3.4565:     -0.4415:      0.0000:    YES   
*:          18532:CC(=O)[CH]1CCC2=C(C1)C(C)(C)CCC2                                                                                                                                                                                                     :      0.4811:      3.5750:      4.3784:     -0.8034:      0.0000:    YES   
*:          18538:CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O                                                                                                                                                                                                      :      3.9139:      9.3300:      8.1734:      1.1566:      0.0000:    YES   
*:          18546:CC(C)OCC1=CC(=CC=C1O)C(C)(C)C                                                                                                                                                                                                        :      2.8759:      7.4810:      7.0259:      0.4551:      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   
*:          18557:CCOC(=O)[CH]([CH](C)[CH](C(C)=O)C(=O)OCC)C(C)=O                                                                                                                                                                                      :      4.3969:     12.1080:      8.7074:      3.4006:      0.0001:    YES   
*:          18561:CCOC(=O)[CH](C)OC(=O)CCC(=O)O[CH](C)C(=O)OCC                                                                                                                                                                                         :      9.1561:      9.3110:     13.9688:     -4.6578:      0.0000:    YES   
*:          18566:CC1=CC=[N+](CCC2CCCCC2)C=C1                                                                                                                                                                                                          :      6.6005:      9.2740:     11.1436:     -1.8696:      0.0000:    YES   
*:          18574:CN(C)CC1=CC(=C(O)C(=C1)C)C(C)(C)C                                                                                                                                                                                                    :      4.7519:      9.0580:      9.0999:     -0.0419:      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   
*:          18585:COC1=CC=C(C[CH](O)CNCC(C)C)C=C1                                                                                                                                                                                                      :      4.8877:     10.9210:      9.2500:      1.6710:      0.0000:    YES   
*:          18588:CCCCN(CCCC)S(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                                      :      4.3517:      4.9550:      8.6574:     -3.7024:      0.0000:    YES   
*:          18594:CCN(CC)CCCNC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                       :      7.9467:     14.5770:     12.6319:      1.9451:      0.0000:    YES   
*:          18598:CCN(CC)CCCNC(=O)C1=C(O)C=C(N)C=C1                                                                                                                                                                                                    :     10.4286:     15.4600:     15.3757:      0.0843:      0.0000:    YES   
*:          18599:CC=CC(=O)NCCN1CCN(CC1)C(=O)C=CC                                                                                                                                                                                                      :      8.6690:     14.1250:     13.4304:      0.6946:      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   
*:          18613:CCC[CH](O)CNCC1=CC=C(C=C1)N(C)C                                                                                                                                                                                                      :      6.9896:     11.6160:     11.5737:      0.0423:      0.0000:    YES   
*:          18625:CC(=O)NCCSC(=O)CCCCC(=O)SCCNC(C)=O                                                                                                                                                                                                   :      9.3421:     16.4160:     14.1745:      2.2415:      0.0001:    YES   
*:          18626:O=C(SCCSSCCSC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                                   :      7.8669:     14.1290:     12.5436:      1.5854:      0.0001:    YES   
*:          18628:O=C(OCCOCCOC(=O)N1CCOCC1)N2CCOCC2                                                                                                                                                                                                    :      7.8582:     15.1200:     12.5340:      2.5860:      0.0001:    YES   
*:          18633:CCN(CC)CCCSC(=N)NS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                             :      8.8325:     15.7900:     13.6111:      2.1789:      0.0001:    YES   
*:          18637:C[CH](O)CCC1=C(C)CC[C]1(C)C(C)=C                                                                                                                                                                                                     :      1.3854:      4.2930:      5.3781:     -1.0851:      0.0000:    YES   
*:          18642:CCC(C)(C)C1CCC(CC1)OC(=O)C=C                                                                                                                                                                                                         :      1.6704:      3.1590:      5.6932:     -2.5342:      0.0000:    YES   
*:          18647:C[CH]1CC(C)(C)O[CH](O1)[CH]2CC=CC[CH]2C                                                                                                                                                                                              :      3.4456:      3.7100:      7.6557:     -3.9457:      0.0001:    YES   
*:          18650:CCC1(C)COC(OC1)[CH]2CC=CC[CH]2C                                                                                                                                                                                                      :      1.6065:      3.7100:      5.6225:     -1.9125:      0.0000:    YES   
*:          18651:CCCC(=O)O[C](C)(CCC=C(C)C)C=C                                                                                                                                                                                                        :      2.1615:      2.5140:      6.2361:     -3.7221:      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   
*:          18657:CCCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                                         :      3.5050:      4.8180:      7.7214:     -2.9034:      0.0001:    YES   
*:          18658:CCOC(=O)[CH](CCC1CCCCC1)C(C)=O                                                                                                                                                                                                       :      0.8564:      6.1770:      4.7932:      1.3838:      0.0000:    YES   
*:          18659:CCO[CH]1C[CH](CCC=C)O[CH](CCC=C)O1                                                                                                                                                                                                   :      3.0905:      5.6090:      7.2631:     -1.6541:      0.0000:    YES   
*:          18663:CCOC(=O)C(C1CCCCCC1)C(=O)OCC                                                                                                                                                                                                         :      3.1894:      5.6270:      7.3725:     -1.7455:      0.0000:    YES   
*:          18664:CCOC(=O)C(=O)OCC[CH](C)CCCC(C)=C                                                                                                                                                                                                     :      2.8548:      4.4330:      7.0025:     -2.5695:      0.0000:    YES   
*:          18665:OC(=O)C(CCCCCCCCCC=C)C(O)=O                                                                                                                                                                                                          :      3.3097:     10.1640:      7.5055:      2.6585:      0.0000:    YES   
*:          18674:CC(=O)N(C1CCCCC1)C2CCCCC2                                                                                                                                                                                                            :      2.4441:      6.7500:      6.5485:      0.2015:      0.0000:    YES   
*:          18675:CC(=O)N[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                                        :      1.5554:      6.9670:      5.5660:      1.4010:      0.0000:    YES   
*:          18684:COC1=C(OC)C(=CC(=C1)CC[N+](C)(C)C)OC                                                                                                                                                                                                 :      9.9630:     17.2340:     14.8609:      2.3731:      0.0000:    YES   
*:          18686:CCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                    :      7.5855:     10.6950:     12.2325:     -1.5375:      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   
*:          18693:CCCCN(CCCC)CCOC1=C(O)N=C(O)N=C1                                                                                                                                                                                                      :      8.8315:     17.1710:     13.6100:      3.5610:      0.0000:    YES   
*:          18697:CCCC[CH]1CC[CH]2CCCC[CH]2C1                                                                                                                                                                                                          :     -1.3216:     -0.0370:      2.3854:     -2.4224:      0.0000:    YES   
*:          18698:C1CCN(CC1)CC=CCN2CCCCC2                                                                                                                                                                                                              :      3.8108:      7.4010:      8.0595:     -0.6585:      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
*:          18707:CCOC(=O)[CH](CCCCNC(=O)CC)NC(=O)CC                                                                                                                                                                                                   :      7.8784:     11.3490:     12.5563:     -1.2073:      0.0000:    YES   
*:          18717:C[CH](O)[CH]1CC[CH]2CCCC(C)(C)[CH]2C1                                                                                                                                                                                                :      1.0395:      4.6820:      4.9957:     -0.3137:      0.0000:    YES   
*:          18721:CC(C)[CH]1OC2(CCCCC2)OCC1(C)C                                                                                                                                                                                                        :      1.4198:      3.6540:      5.4161:     -1.7621:      0.0000:    YES   
*:          18732:C[CH]1CO[CH](CCCCCCCCC=C)O1                                                                                                                                                                                                          :      1.2860:      3.4260:      5.2682:     -1.8422:      0.0000:    YES   
*:          18735:CCCCCCCCCCC=CCC(O)=O                                                                                                                                                                                                                 :      1.3414:      4.8420:      5.3294:     -0.4874:      0.0000:    YES   
*:          18737:CCC1(CC)COC2(CCC(C)CC2)OC1                                                                                                                                                                                                           :      0.8911:      3.6540:      4.8317:     -1.1777:      0.0000:    YES   
*:          18738:CCC=C(C)CO[CH](C)OCC(C)=CCC                                                                                                                                                                                                          :      1.5231:      2.9100:      5.5303:     -2.6203:      0.0000:    YES   
*:          18741:C[CH](CCOC(=O)C(C)C)CCC=C(C)C                                                                                                                                                                                                        :     -0.1199:      2.3860:      3.7140:     -1.3280:      0.0000:    YES   
*:          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   
*:          18759:CCCCCCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                                                           :      4.8077:     10.0370:      9.1616:      0.8754:      0.0000:    YES   
*:          18764:CCCCCCCCOC(=O)[CH](C)OC(=O)[CH](C)O                                                                                                                                                                                                  :      4.4337:      5.2290:      8.7481:     -3.5191:      0.0000:    YES   
*:          18771:CC(C)[CH](NC(C)(C)CC(C)(C)C)C#C                                                                                                                                                                                                      :      1.0490:      4.2100:      5.0062:     -0.7962:      0.0001:    YES   
*:          18774:CCCCN(CCCC)CC#CCCC                                                                                                                                                                                                                   :      0.9613:      4.2890:      4.9092:     -0.6202:      0.0001:    YES   
*:          18778:CCNC(=O)C[CH](CC)CC1CCCCC1                                                                                                                                                                                                           :      2.0345:      6.6130:      6.0957:      0.5173:      0.0000:    YES   
*:          18780:CCCCN(CCCC)CCCOC(=O)C=C                                                                                                                                                                                                              :      2.6826:      6.3550:      6.8122:     -0.4572:      0.0000:    YES   
*:          18782:CCN(CC)CCOC(=O)CC1CCCCC1                                                                                                                                                                                                             :      2.3974:      6.3090:      6.4970:     -0.1880:      0.0000:    YES   
*:          18783:CCCCCCCCCC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                        :      4.6766:     10.2080:      9.0167:      1.1913:      0.0000:    YES   
*:          18785:CCCCCCCCC1OCC(CC)(CO1)[N+]([O-])=O                                                                                                                                                                                                   :      1.1031:      6.5410:      5.0660:      1.4750:      0.0000:    YES   
*:          18792:C[N+]1(CCCC1)CC#CC[N+]2(C)CCCC2                                                                                                                                                                                                      :     12.3523:     19.0810:     17.5023:      1.5787:      0.0001:    YES   
*:          18797:C=CC[N+]1(CCCCC1)CCN2CCOCC2                                                                                                                                                                                                          :      8.4784:     17.7930:     13.2196:      4.5734:      0.0000:    YES   
*:          18798:CC(C)C(=O)NCCCCCN1CCCCC1                                                                                                                                                                                                             :      3.7890:     10.1620:      8.0354:      2.1266:      0.0000:    YES   
*:          18802:CCC(CC)C(=O)NCCNC(=O)C(CC)CC                                                                                                                                                                                                         :      5.9313:      9.7800:     10.4037:     -0.6237:      0.0000:    YES   
*:          18806:CCOC(=O)[CH](N)CSCCCCSC[CH](N)C(=O)OCC                                                                                                                                                                                               :      8.9750:     14.8390:     13.7686:      1.0704:      0.0001:    YES   
*:          18807:OCCN(CCO)C(=O)CCCCC(=O)N(CCO)CCO                                                                                                                                                                                                     :      9.8570:     18.0900:     14.7437:      3.3463:      0.0000:    YES   
*:          18811:S=C(NCCN1CCNCC1)C(=S)NCCN2CCNCC2                                                                                                                                                                                                     :     11.7382:     22.8100:     16.8235:      5.9865:      0.0001:    YES   
*:          18812:CCC(=O)C(CC(C)(C)C)CC(C)(C)C                                                                                                                                                                                                         :     -0.6228:      2.9510:      3.1580:     -0.2070:      0.0000:    YES   
*:          18815:C[CH](CO)CC1CCC(CC1)C(C)(C)C                                                                                                                                                                                                         :     -0.0692:      4.3260:      3.7700:      0.5560:      0.0000:    YES   
*:          18817:C[CH](O)CC[CH]1[CH](C)CC[C]1(C)C(C)C                                                                                                                                                                                                 :      0.3032:      4.3260:      4.1817:      0.1443:      0.0000:    YES   
*:          18820:CC(C)(C)COC(=O)C(C)(C)CC(C)(C)C                                                                                                                                                                                                      :      0.0818:      2.4020:      3.9370:     -1.5350:      0.0000:    YES   
*:          18822:CCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                           :      0.1882:      3.2980:      4.0546:     -0.7566:      0.0000:    YES   
*:          18824:CCCCC1(CC)COC(C)(CCC)OC1                                                                                                                                                                                                             :      0.3127:      3.2980:      4.1922:     -0.8942:      0.0000:    YES   
*:          18827:CCCC[CH](CC)COC(=O)[CH](C)CCC                                                                                                                                                                                                        :     -0.3062:      2.4020:      3.5080:     -1.1060:      0.0000:    YES   
*:          18830:CCCCCCCCC1OCC(C)(C)CO1                                                                                                                                                                                                               :     -0.3961:      3.2980:      3.4086:     -0.1106:      0.0000:    YES   
*:          18834:CCCCCCCCCCOC(=O)CCC                                                                                                                                                                                                                  :     -0.0856:      2.4020:      3.7519:     -1.3499:      0.0000:    YES   
*:          18846:CCCCCC1(C)OCC(CC)(CC)CO1                                                                                                                                                                                                             :      0.4692:      3.2980:      4.3652:     -1.0672:      0.0000:    YES   
*:          18847:CCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                                                 :      2.1063:      6.8790:      6.1751:      0.7039:      0.0000:    YES   
*:          18848:CCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                                            :      3.4058:      5.5920:      7.6117:     -2.0197:      0.0000:    YES   
*:          18858:CCCS(=O)(=O)CCCCCCCCCCC(O)=O                                                                                                                                                                                                         :      4.2868:      8.9790:      8.5857:      0.3933:      0.0000:    YES   
*:          18860:CCCCCCCCCN1CCCCC1                                                                                                                                                                                                                    :      0.0363:      3.4400:      3.8866:     -0.4466:      0.0000:    YES   
*:          18867:CCN(CC)C(=O)N(CC)CCN1CCCCC1                                                                                                                                                                                                          :      5.9124:     10.8700:     10.3829:      0.4871:      0.0000:    YES   
*:          18868:CCCCCCCCCCOC(=O)NCCSC(N)=N                                                                                                                                                                                                           :      6.1444:     13.3130:     10.6394:      2.6736:      0.0000:    YES   
*:          18869:CCCCCCCCCCN1CCNCC1                                                                                                                                                                                                                   :      2.9493:      7.2090:      7.1070:      0.1020:      0.0000:    YES   
*:          18871:C1CC[N+]2(C1)CCCC[N+]3(CCCC3)CC2                                                                                                                                                                                                     :     13.1931:     18.2310:     18.4320:     -0.2010:      0.0001:    YES   
*:          18885:CCCCC(O)(CCCC)CC(C)(C)C                                                                                                                                                                                                              :      0.7123:      3.7700:      4.6339:     -0.8639:      0.0000:    YES   
*:          18888:CCCCCCCCCCCCCCO                                                                                                                                                                                                                      :     -1.1766:      3.7700:      2.5457:      1.2243:      0.0000:    YES   
*:          18894:CC(C)OC(OC(C)C)C(OC(C)C)OC(C)C                                                                                                                                                                                                       :      3.9709:      7.0520:      8.2365:     -1.1845:      0.0000:    YES   
*:          18897:CCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCC                                                                                                                                                                                                   :      6.2310:      8.3030:     10.7351:     -2.4321:      0.0001:    YES   
*:          18899:CCCCCCCCCCC[CH](N)CC                                                                                                                                                                                                                 :      0.0456:      3.5210:      3.8969:     -0.3759:      0.0000:    YES   
*:          18900:CCCCCCCCCCCCNCC                                                                                                                                                                                                                      :      0.9733:      3.3030:      4.9225:     -1.6195:      0.0000:    YES   
*:          18907:CCCCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                                          :      7.6373:     15.3000:     12.2898:      3.0102:      0.0000:    YES   
*:          18910:C[N+]1(CCCCC1)CC[N+]2(C)CCCCC2                                                                                                                                                                                                       :     11.9403:     17.8760:     17.0469:      0.8291:      0.0000:    YES   
*:          18914:CCN(CC)CCS(=O)(=O)CCS(=O)(=O)CCN(CC)CC                                                                                                                                                                                               :      9.4877:     15.0250:     14.3354:      0.6896:      0.0001:    YES   
*:          18919:OC1=C2C(=O)C3=C(C=C(C(=C3C(=O)C2=C(C=C1S(O)(=O)=O)[N+]([O-])=O)O)S(O)(=O)=O)[N+]([O-])=O                                                                                                                                             :     21.7011:     27.7330:     27.8378:     -0.1048:      0.0002:    YES   
*:          18923:OC1=CC=C(C2=C1C(=O)C3=C(C(=CC=C3[N+]([O-])=O)O)C2=O)[N+]([O-])=O                                                                                                                                                                     :     10.6743:     15.0710:     15.6473:     -0.5763:      0.0001:    YES   
*:          18936:OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3[N+]([O-])=O)C2=O                                                                                                                                                                           :      9.2098:     17.2320:     14.0282:      3.2038:      0.0001:    YES   
*:          18939:O=C=NC1=CC2=C(NC3=CC=C(C=C23)N=C=O)C=C1                                                                                                                                                                                              :      8.2733:      9.2810:     12.9929:     -3.7119:      0.0001:    YES   
*:          18940:OC1=NC=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1                                                                                                                                                                                            :      9.0598:     14.4050:     13.8624:      0.5426:      0.0001:    YES   
*:          18948:O=C1C=CC(=O)N1C2=C(C=CC=C2)N3C(=O)C=CC3=O                                                                                                                                                                                            :      8.3758:     15.9030:     13.1062:      2.7968:      0.0001:    YES   
*:          18958:N#CC1(C#N)[CH]2C=C[CH]([CH]3C=C[CH]23)C1(C#N)C#N                                                                                                                                                                                     :      9.1149:     14.7330:     13.9233:      0.8097:      0.0003:    YES   
*:          18959:NC1=NC(=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1)O                                                                                                                                                                                         :     12.4544:     14.3060:     17.6153:     -3.3093:      0.0001:    YES   
*:          18967:O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                   :      3.3947:      8.4980:      7.5995:      0.8985:      0.0001:    YES   
*:          18974:O=C1C=C[CH]2C(=O)C3=C(C=CC=C3)C(=O)C2=C1                                                                                                                                                                                             :      4.2503:     12.2440:      8.5453:      3.6987:      0.0001:    YES   
*:          18976:OC1=CC=CC2=C1C(=O)C3=C(C(=CC=C3)O)C2=O                                                                                                                                                                                               :      7.3233:     10.2640:     11.9426:     -1.6786:      0.0001:    YES   
*:          18977:OC1=C(O)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                             :      7.2830:     13.3640:     11.8980:      1.4660:      0.0001:    YES   
*:          18989:OS(=O)(=O)C1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC=C1                                                                                                                                                                                         :      8.0803:     14.8300:     12.7795:      2.0505:      0.0001:    YES   
*:          18993:OC1=C(O)C(=CC2=C1C(=O)C3=C(C=CC=C3)C2=O)S(O)(=O)=O                                                                                                                                                                                   :     12.5102:     19.6950:     17.6769:      2.0181:      0.0001:    YES   
*:          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   
*:          19001:O=C1N(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                  :      5.0111:      7.2790:      9.3864:     -2.1074:      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   
*:          19013:NC1=CC2=C(C=C1S)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                               :      6.1600:     12.9630:     10.6565:      2.3065:      0.0001:    YES   
*:          19018:OC(=O)C1=CC2=C(NC3=CC=C(C=C23)C(O)=O)C=C1                                                                                                                                                                                            :      9.8814:     15.9430:     14.7707:      1.1723:      0.0001:    YES   
*:          19023:NC1=CC2=C(C=C1S(O)(=O)=O)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                      :     11.4005:     18.2800:     16.4501:      1.8299:      0.0001:    YES   
*:          19025:[O-][N+](=O)C1=C(OC(=O)C2=CC=CC=C2)C=C3OCOC3=C1                                                                                                                                                                                      :      7.5471:     10.2310:     12.1901:     -1.9591:      0.0001:    YES   
*:          19027:[O-][N+]1=C2NC3=CC=CC=C3C2=[N+]([O-])C4=C1C=CC=C4                                                                                                                                                                                    :      5.7325:     20.7120:     10.1840:     10.5280:      0.0001:    YES   
*:          19029:[O-][N+](=O)C1=CC(=C(C=CC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      6.1964:     11.1190:     10.6968:      0.4222:      0.0001:    YES   
*:          19038:[O-][N+](=O)C1=C2C(=O)N(CC3=CC=CC=C3)C(=O)C2=CC=C1                                                                                                                                                                                   :      8.3572:     11.1460:     13.0857:     -1.9397:      0.0001:    YES   
*:          19045:N1C=NC2=C(SC3=CC4=CC=CC=C4C=C3)N=CN=C12                                                                                                                                                                                              :      7.5964:     11.3580:     12.2446:     -0.8866:      0.0002:    YES   
*:          19048:O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                       :      2.7318:      6.8930:      6.8666:      0.0264:      0.0000:    YES   
*:          19051:CC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                                :      3.8920:      8.4550:      8.1492:      0.3058:      0.0001:    YES   
*:          19058:O=C1C(C2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                  :      3.2487:      9.3200:      7.4381:      1.8819:      0.0001:    YES   
*:          19064:OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3                                                                                                                                                                                               :      5.9722:     11.4250:     10.4490:      0.9760:      0.0001:    YES   
*:          19069:CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3O)C2=O                                                                                                                                                                                            :      7.9136:     10.2200:     12.5952:     -2.3752:      0.0001:    YES   
*:          19079:NC(=O)C1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                                    :      5.2771:     10.6760:      9.6805:      0.9955:      0.0001:    YES   
*:          19089:O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                                 :      4.8651:      8.7420:      9.2250:     -0.4830:      0.0001:    YES   
*:          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   
*:          19103:[O-][N+](=O)C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2                                                                                                                                                                                         :      4.0742:      9.0390:      8.3506:      0.6884:      0.0001:    YES   
*:          19104:[O-][N+](=O)C1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                         :      3.9665:      9.0390:      8.2316:      0.8074:      0.0001:    YES   
*:          19110:CC1=C(O)C2=C(C(=C1)N)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                          :      8.5844:     12.7900:     13.3368:     -0.5468:      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   
*:          19133:N#CCCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                     :      4.5526:      8.3840:      8.8795:     -0.4955:      0.0001:    YES   
*:          19136:COC1=CC=C(C=C1)C(=CC2=CC=NC=C2)C#N                                                                                                                                                                                                   :      5.0518:     10.6700:      9.4315:      1.2385:      0.0001:    YES   
*:          19153:O=C(NC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2                                                                                                                                                                                              :      8.7653:     13.8630:     13.5369:      0.3261:      0.0001:    YES   
*:          19156:CC1=CC=C(C=C1)S(=O)(=O)N2C=NC3=C(C=CC=C3)C2=O                                                                                                                                                                                        :      8.4969:     10.3070:     13.2401:     -2.9331:      0.0001:    YES   
*:          19165:N=C1NC(=C(S1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                 :      4.7217:     10.6820:      9.0665:      1.6155:      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   
*:          19175:[O-][N+](=O)C1=CC=CC(=C1)C=NNC(=O)NN=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                      :     11.3354:     15.5770:     16.3781:     -0.8011:      0.0001:    YES   
*:          19179:O=C(C=CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                       :      1.4222:      6.6350:      5.4188:      1.2162:      0.0000:    YES   
*:          19186:OC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.0162:      9.2370:      7.1811:      2.0559:      0.0000:    YES   
*:          19191:O=C1OCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                     :      2.8371:      6.2980:      6.9830:     -0.6850:      0.0001:    YES   
*:          19203:CC1=CC(=C2C=C3C(=C(O)C=CC3=CC2=C1)O)O                                                                                                                                                                                                :      9.4606:     16.1950:     14.3055:      1.8895:      0.0001:    YES   
*:          19205:OC(=O)[C]1(O[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.1144:     10.3850:      9.5006:      0.8844:      0.0001:    YES   
*:          19208:O=C1C(CCC1=CC2=CC=CO2)=CC3=CC=CO3                                                                                                                                                                                                    :      3.6737:      7.5260:      7.9079:     -0.3819:      0.0001:    YES   
*:          19212:COC1=CC2=C3C=C(C)C(=O)OC3=CC=C2C=C1                                                                                                                                                                                                  :      5.2144:      7.2010:      9.6112:     -2.4102:      0.0001:    YES   
*:          19219:O=C(C=CS(=O)(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      4.6470:      9.5330:      8.9839:      0.5491:      0.0001:    YES   
*:          19220:O=C(OCOC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      4.5624:      7.7850:      8.8904:     -1.1054:      0.0000:    YES   
*:          19227:OC(=O)COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                :      4.5911:     11.2180:      8.9221:      2.2959:      0.0000:    YES   
*:          19228:O=C(CC1=CC=CC=C1)OC2=CC3=C(OCO3)C=C2                                                                                                                                                                                                 :      5.8053:      8.2160:     10.2644:     -2.0484:      0.0001:    YES   
*:          19233:CC(=O)OC1=CC=C(C=C1C(O)=O)C2=CC=CC=C2                                                                                                                                                                                                :      7.2381:     10.0000:     11.8484:     -1.8484:      0.0000:    YES   
*:          19235:OC1=CC=C(C=C1)[CH]2CC(=O)C3=C(O2)C=C(O)C=C3O                                                                                                                                                                                         :      8.8971:     16.5330:     13.6826:      2.8504:      0.0001:    YES   
*:          19242:CC1=CC=C(C=C1)[CH](C#N)C2=CC=CC=C2                                                                                                                                                                                                   :      3.2128:      6.6580:      7.3984:     -0.7404:      0.0001:    YES   
*:          19256:COC1=CC=C(C=C1)C2=CC3=CC=CC=C3N2                                                                                                                                                                                                     :      3.7754:      8.3960:      8.0203:      0.3757:      0.0001:    YES   
*:          19258:OC1=CC=C(C=C1)N=CC=CC2=CC=CC=C2                                                                                                                                                                                                      :      2.8472:      8.1270:      6.9941:      1.1329:      0.0000:    YES   
*:          19265:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CS3                                                                                                                                                                                                :     10.5178:     14.9750:     15.4743:     -0.4993:      0.0001:    YES   
*:          19266:OC(=O)CCN1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                  :      4.7195:     10.1300:      9.0641:      1.0659:      0.0001:    YES   
*:          19267:NC1=C(C=CC=C1)C=C(C(O)=O)C2=CC=CC=C2                                                                                                                                                                                                 :      6.6157:     12.6880:     11.1604:      1.5276:      0.0000:    YES   
*:          19272:NC(=O)[CH]1OC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                               :      5.5158:     12.0750:      9.9443:      2.1307:      0.0001:    YES   
*:          19274:CC(=O)OC1=CC=C(C=C1)C=CC2=CC=CC=N2                                                                                                                                                                                                   :      4.0722:      8.7100:      8.3484:      0.3616:      0.0000:    YES   
*:          19282:CC(=O)NC1=CC=C2C(=C1O)CC3=CC=CC=C23                                                                                                                                                                                                  :      7.2534:     13.7010:     11.8654:      1.8356:      0.0001:    YES   
*:          19283:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(O)C=C3C2                                                                                                                                                                                                :      8.0520:     13.7010:     12.7482:      0.9528:      0.0001:    YES   
*:          19290:CC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                        :      3.3070:      8.9170:      7.5025:      1.4145:      0.0001:    YES   
*:          19292:OC(=O)C(=NOCC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      4.6939:      8.8630:      9.0358:     -0.1728:      0.0001:    YES   
*:          19302:O=C(NN=CC=CC1=CC=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                   :      5.4370:     12.3410:      9.8573:      2.4837:      0.0001:    YES   
*:          19306:O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CN=C3                                                                                                                                                                                           :      8.1614:     13.7500:     12.8692:      0.8808:      0.0001:    YES   
*:          19310:CC1=CC=C(C=C1)S(=O)(=O)NC2=C3N=CN=C(O)C3=CC=C2                                                                                                                                                                                       :     11.5749:     14.8510:     16.6429:     -1.7919:      0.0001:    YES   
*:          19311:CC1=CC=C(C=C1)S(=O)(=O)NN=C2C(=O)NC3=C2C=CC=C3                                                                                                                                                                                       :     11.4999:     12.1170:     16.5600:     -4.4430:      0.0001:    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   
*:          19314:[O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NN=CC=CC2=CC=CC=C2                                                                                                                                                                                 :      8.3493:      9.5820:     13.0769:     -3.4949:      0.0001:    YES   
*:          19320:C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC=CC=C3                                                                                                                                                                                                 :     10.3573:     14.8100:     15.2968:     -0.4868:      0.0001:    YES   
*:          19327:C1CCC2=C(C1)NC3=C2C=CC4=CN=CC=C34                                                                                                                                                                                                    :      6.4260:      9.9710:     10.9507:     -0.9797:      0.0001:    YES   
*:          19328:N#CCCNC1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                       :      5.4830:      9.7520:      9.9081:     -0.1561:      0.0001:    YES   
*:          19330:N#C[CH](CCC1=NC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.6127:      9.3380:      7.8405:      1.4975:      0.0001:    YES   
*:          19332:O=C(N1CCCC2=C1C=CC=C2)C3=CC=CC=N3                                                                                                                                                                                                    :      3.9435:     10.6740:      8.2061:      2.4679:      0.0001:    YES   
*:          19335:CC1=C(NC(=S)NC(=O)C2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                :      5.8679:     10.2100:     10.3337:     -0.1237:      0.0001:    YES   
*:          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   
*:          19337:CCOC1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1                                                                                                                                                                                                   :      6.7177:     11.2420:     11.2731:     -0.0311:      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   
*:          19344:O=C1CC[CH](N1)C(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                              :      6.9364:     11.4290:     11.5149:     -0.0859:      0.0001:    YES   
*:          19355:OC(=O)C1=C(NCNC2=C(C=CC=C2)C(O)=O)C=CC=C1                                                                                                                                                                                            :     11.8353:     16.5170:     16.9308:     -0.4138:      0.0001:    YES   
*:          19356:COC1=C(C=C(NC(C)=O)C(=C1)[N+]([O-])=O)C2=CC=CC=C2                                                                                                                                                                                    :      6.8730:     11.6160:     11.4448:      0.1712:      0.0001:    YES   
*:          19367:S=C1SC2=C(C=CC=C2)N1CCNC3=CC=CC=C3                                                                                                                                                                                                   :      5.8922:      7.7280:     10.3605:     -2.6325:      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   
*:          19370:CC(=O)C(=NNC1=CC=CC=C1)N=NC2=CC=CC=C2                                                                                                                                                                                                :      7.5360:     10.2650:     12.1778:     -1.9128:      0.0001:    YES   
*:          19371:O=C(NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                                                                  :      6.8106:     10.7700:     11.3759:     -0.6059:      0.0001:    YES   
*:          19374:OC1=C(C=CC=C1)C=NNC(=S)NN=CC2=C(O)C=CC=C2                                                                                                                                                                                            :      8.8951:     16.0990:     13.6804:      2.4186:      0.0001:    YES   
*:          19391:CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C                                                                                                                                                                                                    :      2.4052:      5.6250:      6.5056:     -0.8806:      0.0000:    YES   
*:          19395:OC1=CC=C(C=C1)[CH]2CCC3=C2C=CC=C3                                                                                                                                                                                                    :      2.6310:      7.4910:      6.7551:      0.7359:      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   
*:          19398:CC1=CC=C(C=C1)C(=O)CC2=CC=CC=C2                                                                                                                                                                                                      :      1.9739:      6.0580:      6.0287:      0.0293:      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   
*:          19409:CC(=O)OC1=CC=C(CC2=CC=CC=C2)C=C1                                                                                                                                                                                                     :      3.4316:      5.2390:      7.6402:     -2.4012:      0.0000:    YES   
*:          19413:OCCOC1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                      :      2.0642:     10.0220:      6.1286:      3.8934:      0.0001:    YES   
*:          19414:C[CH](C(O)=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                :      4.3176:      8.3460:      8.6198:     -0.2738:      0.0000:    YES   
*:          19416:OC(=O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                                                      :      3.6010:      8.0000:      7.8275:      0.1725:      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   
*:          19422:COC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      2.5643:      5.9430:      6.6814:     -0.7384:      0.0000:    YES   
*:          19423:COC(=O)C1=C(CC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                     :      2.4566:      5.5100:      6.5623:     -1.0523:      0.0000:    YES   
*:          19428:COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2                                                                                                                                                                                                     :      4.2359:      9.1180:      8.5294:      0.5886:      0.0000:    YES   
*:          19430:CC1=CC=CC(=C1)OC(=O)CC2=CC=CC=C2                                                                                                                                                                                                     :      3.6264:      5.2390:      7.8556:     -2.6166:      0.0000:    YES   
*:          19431:CC1=CC(=C(C=C1)C(=O)CC2=CC=CC=C2)O                                                                                                                                                                                                   :      4.1433:      6.9430:      8.4271:     -1.4841:      0.0000:    YES   
*:          19435:OC(=O)C(CS)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      3.3757:      9.7750:      7.5785:      2.1965:      0.0001:    YES   
*:          19439:COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      5.2189:      6.7500:      9.6161:     -2.8661:      0.0000:    YES   
*:          19440:COC1=CC=C(C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                                  :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    YES   
*:          19450:COC1=CC=C(C=C1)C(=O)C2=C(OC)C=CC=C2                                                                                                                                                                                                  :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    YES   
*:          19452:CC1(C)CC(=O)C2=C(C1)OC(=O)C3=C2C=CC=C3                                                                                                                                                                                               :      5.3822:      7.4930:      9.7968:     -2.3038:      0.0001:    YES   
*:          19462:COC1=C(OCC2=CC=CC=C2)C=C(C=O)C=C1                                                                                                                                                                                                    :      3.9348:      8.4210:      8.1966:      0.2244:      0.0000:    YES   
*:          19470:COC1=C(O)C(=C(C=C1)C(=O)C2=CC=CC=C2)OC                                                                                                                                                                                               :      7.0428:     12.1510:     11.6325:      0.5185:      0.0000:    YES   
*:          19474:COC1=C2C=CC(C)(C)OC2=CC3=C1C=CC(=O)O3                                                                                                                                                                                                :      6.7002:      7.9430:     11.2538:     -3.3108:      0.0001:    YES   
*:          19477:CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C)C=C2)C(O)=O                                                                                                                                                                                        :      6.7028:     11.2140:     11.2567:     -0.0427:      0.0001:    YES   
*:          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   
*:          19492:CC1(C)C2=C(NC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                     :      4.0143:      6.1260:      8.2845:     -2.1585:      0.0001:    YES   
*:          19503:CCC(=CC1=C(O)C=CC=C1)C2=CC=NC=C2                                                                                                                                                                                                     :      4.7394:     10.4550:      9.0860:      1.3690:      0.0000:    YES   
*:          19507:CC1=CC=C(NC(=O)C2=C(C)C=CC=C2)C=C1                                                                                                                                                                                                   :      4.3552:      8.8270:      8.6613:      0.1657:      0.0000:    YES   
*:          19514:NCCCC1=CC2=C(C=C1)C3=CC=CC=C3O2                                                                                                                                                                                                      :      4.3855:      8.0850:      8.6948:     -0.6098:      0.0001:    YES   
*:          19520:CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      4.7461:      6.8270:      9.0935:     -2.2665:      0.0000:    YES   
*:          19522:COC1=CC=C(C=C1NC(C)=O)C2=CC=CC=C2                                                                                                                                                                                                    :      4.4409:     10.5530:      8.7560:      1.7970:      0.0000:    YES   
*:          19523:N[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C(O)=O                                                                                                                                                                                               :      5.4331:     11.0120:      9.8530:      1.1590:      0.0000:    YES   
*:          19524:CC1=C(C=CC=C1)N2C(=O)[CH]3CC=CC[CH]3C2=O                                                                                                                                                                                             :      5.0646:      6.7620:      9.4456:     -2.6836:      0.0001:    YES   
*:          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   
*:          19540:CCOC1=CC=C(NC(=O)C2=C(O)C=CC=C2)C=C1                                                                                                                                                                                                 :      7.4859:     10.9000:     12.1224:     -1.2224:      0.0000:    YES   
*:          19552:COC1=CC=C(C=C1)N2C(=O)[CH]3[CH]4CC[CH](O4)[CH]3C2=O                                                                                                                                                                                  :      7.4850:     11.2870:     12.1214:     -0.8344:      0.0002:    YES   
*:          19558:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=C(C=CC=C2)[N+]([O-])=O)C                                                                                                                                                                              :      7.1732:      8.8010:     11.7767:     -2.9757:      0.0001:    YES   
*:          19560:CCOC(=O)C(N1C(=O)C2=CC=CC=C2C1=O)C(=O)OCC                                                                                                                                                                                            :      9.1119:     11.3500:     13.9200:     -2.5700:      0.0001:    YES   
*:          19583:CCOC1=CC=C2SC(=NC2=C1)NS(=O)(=O)C3=CC=C(N)C=C3                                                                                                                                                                                       :      9.5155:     15.3480:     14.3662:      0.9818:      0.0002:    YES   
*:          19588:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=C(O)C=C2                                                                                                                                                                                      :     12.5421:     16.9630:     17.7122:     -0.7492:      0.0001:    YES   
*:          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   
*:          19595:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC(=CC=C3)[N+]([O-])=O)C1=O                                                                                                                                                                        :     14.6701:     16.9670:     20.0648:     -3.0978:      0.0001:    YES   
*:          19602:CC1=C(NC(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                                                  :      6.9026:      9.8700:     11.4776:     -1.6076:      0.0001:    YES   
*:          19605:CC(CCC#N)(CCC#N)C(=O)C1=CC=CC=C1                                                                                                                                                                                                     :      5.3843:     11.1570:      9.7990:      1.3580:      0.0001:    YES   
*:          19606:N[CH](CC1=CC=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                                 :      5.8983:     11.8660:     10.3672:      1.4988:      0.0001:    YES   
*:          19607:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2C                                                                                                                                                                                                  :      5.9079:      8.3330:     10.3779:     -2.0449:      0.0001:    YES   
*:          19612:CC(C)[CH](C1=CC=CC=N1)C(=O)C2=CC=NC=C2                                                                                                                                                                                               :      3.3808:     11.4990:      7.5841:      3.9149:      0.0001:    YES   
*:          19627:CCOC(=O)[CH](C)NC(=O)C1=CC2=C(C=CC=C2)N=C1                                                                                                                                                                                           :      6.7800:     13.2840:     11.3420:      1.9420:      0.0001:    YES   
*:          19632:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3CCCC3=N2)N                                                                                                                                                                                          :      8.2294:     12.9670:     12.9444:      0.0226:      0.0001:    YES   
*:          19638:O=C1N[CH]2CCCC[CH]2C(=O)N1OC(=O)C3=CC=CC=C3                                                                                                                                                                                          :      7.1015:     10.6020:     11.6975:     -1.0955:      0.0001:    YES   
*:          19653:CC(C)C1=CC=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                                      :      5.4378:     11.3840:      9.8581:      1.5259:      0.0001:    YES   
*:          19662:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CS4)N=CN=C23                                                                                                                                                                            :     15.0187:     19.8040:     20.4502:     -0.6462:      0.0002:    YES   
*:          19664:CC1=CC(=C(O)C(=C1)[N+]([O-])=O)C(C)=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                        :     10.7980:     13.2130:     15.7840:     -2.5710:      0.0001:    YES   
*:          19665:CCCN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                                                   :      9.8789:     11.4710:     14.7679:     -3.2969:      0.0001:    YES   
*:          19668:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC=C(O)C=C3)C1=O                                                                                                                                                                                   :     15.3322:     18.5470:     20.7968:     -2.2498:      0.0001:    YES   
*:          19670:C[CH](C1=CC=CC=C1)C2=C(O)C=CC(=C2)C                                                                                                                                                                                                  :      3.4852:      7.1350:      7.6995:     -0.5645:      0.0000:    YES   
*:          19674:CCC(=O)CCC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                       :      1.5870:      6.1620:      5.6010:      0.5610:      0.0000:    YES   
*:          19688:OCC(CO)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                      :      3.1528:      8.9470:      7.3321:      1.6149:      0.0000:    YES   
*:          19689:CCCCC(=O)C1=CC=C2C=CC=CC2=C1O                                                                                                                                                                                                        :      3.1138:      6.5320:      7.2889:     -0.7569:      0.0000:    YES   
*:          19692:CC(C)OC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                      :      3.2960:      5.6130:      7.4904:     -1.8774:      0.0000:    YES   
*:          19693:COC(=O)C=CC=C1CCCC2=C1C=CC=C2                                                                                                                                                                                                        :      1.9727:      5.2770:      6.0274:     -0.7504:      0.0000:    YES   
*:          19695:CCS(=O)(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.9349:      7.2680:      8.1967:     -0.9287:      0.0001:    YES   
*:          19701:COCCOC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                       :      2.9698:      7.6680:      7.1297:      0.5383:      0.0000:    YES   
*:          19703:CC1=CC(=C(C(=C1)C)S(=O)(=O)OC2=CC=CC=C2)C                                                                                                                                                                                            :      5.4405:      6.3980:      9.8612:     -3.4632:      0.0001:    YES   
*:          19708:COC1=CC(=CC=C1O)[CH](C)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                          :      5.6853:     12.0850:     10.1318:      1.9532:      0.0001:    YES   
*:          19709:O=S(=O)(CC1=CC=CC=C1)CS(=O)(=O)CC2=CC=CC=C2                                                                                                                                                                                          :      4.4031:     11.4620:      8.7143:      2.7477:      0.0001:    YES   
*:          19716:OC[CH]1O[CH](OC2=C(O)C=C3OC(=O)C=CC3=C2)[CH](O)[CH](O)[CH]1O                                                                                                                                                                         :     15.1807:     21.8120:     20.6293:      1.1827:      0.0001:    YES   
*:          19718:CCN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                         :      3.2576:      5.0370:      7.4479:     -2.4109:      0.0000:    YES   
*:          19721:C(CCC1=CC=NC=C1)CC2=CC=CC=C2                                                                                                                                                                                                         :      1.8911:      5.8330:      5.9372:     -0.1042:      0.0000:    YES   
*:          19722:C(CCC1=CC=CC=N1)CC2=CC=CC=C2                                                                                                                                                                                                         :      0.9601:      5.8330:      4.9079:      0.9251:      0.0000:    YES   
*:          19723:NC(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                         :      2.5908:      7.0600:      6.7108:      0.3492:      0.0000:    YES   
*:          19729:C1CCN(CC1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                        :      3.7616:      5.0640:      8.0051:     -2.9411:      0.0001:    YES   
*:          19742:CN(C)CCC(=O)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                    :      4.0760:      9.2010:      8.3526:      0.8484:      0.0000:    YES   
*:          19743:CN(C)CCC(=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                      :      4.2781:      9.2010:      8.5761:      0.6249:      0.0000:    YES   
*:          19744:OC1=C(CNCCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                        :      4.2785:     10.8240:      8.5765:      2.2475:      0.0000:    YES   
*:          19757:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C                                                                                                                                                                                                 :      3.5984:      6.7010:      7.8247:     -1.1237:      0.0001:    YES   
*:          19760:CC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                                  :      3.0718:      8.6880:      7.2425:      1.4455:      0.0000:    YES   
*:          19761:COC1=CC(=C(OC)C=C1)NCC2=CC=CC=C2                                                                                                                                                                                                     :      5.4419:      8.9280:      9.8627:     -0.9347:      0.0000:    YES   
*:          19766:CC(=O)C1=C(C=CC=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                                  :      3.0718:      8.6880:      7.2425:      1.4455:      0.0000:    YES   
*:          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   
*:          19780:CC1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=CC=C2                                                                                                                                                                                                :      5.9627:      6.9590:     10.4384:     -3.4794:      0.0001:    YES   
*:          19782:CC1=CC=C(NS(=O)(=O)C2=C(C)C=CC(=C2)C)C=C1                                                                                                                                                                                            :      3.4677:      6.5040:      7.6802:     -1.1762:      0.0001:    YES   
*:          19784:COC1=CC(=C(C=C1)C(=O)C[N+]2=CC=CC=C2)OC                                                                                                                                                                                              :     11.0803:     16.1540:     16.0961:      0.0579:      0.0000:    YES   
*:          19789:CCOC(=O)[CH](CCSC)N1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                             :      6.5592:     10.5750:     11.0979:     -0.5229:      0.0001:    YES   
*:          19792:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](SC#N)[CH]1O)C3=CC=CC=C3                                                                                                                                                                               :      9.8855:     18.1570:     14.7752:      3.3818:      0.0001:    YES   
*:          19802:CC1=NC(=[N+](C)C(=C1)C)C=CC2=CC=CC(=C2)[N+]([O-])=O                                                                                                                                                                                  :     10.2543:     14.1630:     15.1830:     -1.0200:      0.0001:    YES   
*:          19813:CCN(CC)C1=C2C=NN(C3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                                :      8.5804:     13.7010:     13.3324:      0.3686:      0.0001:    YES   
*:          19821:CC1=C2C=CC=CC2=NC(=C1)N3CCCCC3                                                                                                                                                                                                       :      5.0097:      7.9030:      9.3848:     -1.4818:      0.0001:    YES   
*:          19826:CC1=C(N)C=CC(=C1)CC2=CC=C(N)C(=C2)C                                                                                                                                                                                                  :      5.4755:     10.1370:      9.8998:      0.2372:      0.0000:    YES   
*:          19827:C1CCN2CC3=C(C[CH]2C1)C4=C(N3)C=CC=C4                                                                                                                                                                                                 :      5.7177:      9.6140:     10.1676:     -0.5536:      0.0001:    YES   
*:          19833:CCC(O)(CC1=CC=CC=N1)CC2=CC=CC=N2                                                                                                                                                                                                     :      3.8683:     13.0300:      8.1230:      4.9070:      0.0001:    YES   
*:          19838:CC(C)CN1C=C(C)C(=O)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                                :      6.5921:      8.4450:     11.1343:     -2.6893:      0.0001:    YES   
*:          19841:N#CCCOC[CH](COC1=CC=CC=C1)OCCC#N                                                                                                                                                                                                     :      5.7909:     13.6330:     10.2485:      3.3845:      0.0001:    YES   
*:          19843:CCOCC1(CCC2=CC=CC=C2)C(=O)NC(=S)NC1=O                                                                                                                                                                                                :      6.5636:     11.5920:     11.1028:      0.4892:      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   
*:          19850:CCOCC1(CCOC2=CC=CC=C2)C(=O)NC(=O)NC1=O                                                                                                                                                                                               :      9.5109:     16.7380:     14.3611:      2.3769:      0.0001:    YES   
*:          19852:CCOC(=O)[CH](NC(=O)C1=CC=CC=C1)[CH]2N[CH](CS2)C(O)=O                                                                                                                                                                                 :     10.4943:     16.5230:     15.4483:      1.0747:      0.0001:    YES   
*:          19854:NS(=O)(=O)C1=CC=C(N[CH](C[CH](C2=CC=CC=C2)S(O)(=O)=O)S(O)(=O)=O)C=C1                                                                                                                                                                 :     15.1102:     21.1960:     20.5513:      0.6447:      0.0002:    YES   
*:          19856:C1CCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CC4                                                                                                                                                                                                 :      8.4680:     10.4840:     13.2082:     -2.7242:      0.0001:    YES   
*:          19857:CN(C)C1=CC=C(C=C1)C=NNS(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                        :      8.8695:     12.2910:     13.6520:     -1.3610:      0.0001:    YES   
*:          19859:CO[C]12[CH](COC(N)=O)C3=C(N1C[CH]4N[CH]24)C(=O)C(=C(N)C3=O)C                                                                                                                                                                         :     13.2378:     23.9430:     18.4813:      5.4617:      0.0002:    YES   
*:          19860:CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)NNS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                              :     13.5413:     15.9360:     18.8168:     -2.8808:      0.0001:    YES   
*:          19862:O[C](C#C)(C1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                       :      1.6125:      6.9430:      5.6292:      1.3138:      0.0001:    YES   
*:          19863:CC(C)(C)[C](O)(C=CC1=CC=CC=C1)C#C                                                                                                                                                                                                    :      2.7791:      6.9710:      6.9189:      0.0521:      0.0001:    YES   
*:          19869:C1C[CH](CC=C1)[CH]2OC[CH](O2)C3=CC=CC=C3                                                                                                                                                                                             :      3.1940:      5.4180:      7.3775:     -1.9595:      0.0001:    YES   
*:          19872:CCC(=O)C1=CC(=CC(=C1)C(=O)CC)C(=O)CC                                                                                                                                                                                                 :      3.3705:     10.1190:      7.5727:      2.5463:      0.0000:    YES   
*:          19878:COC1=CC(=CC=C1)CCC2C(=O)CCCC2=O                                                                                                                                                                                                      :      2.7928:      9.7850:      6.9340:      2.8510:      0.0000:    YES   
*:          19882:C[CH]1[CH]2CCC3=C(C)C=C(O)C(=C3[CH]2OC1=O)C                                                                                                                                                                                          :      5.1603:      9.0460:      9.5514:     -0.5054:      0.0001:    YES   
*:          19883:C[CH]1[CH]2CC[C]3(C)C=CC(=O)C(=C3[CH]2OC1=O)C                                                                                                                                                                                        :      3.6817:      7.2780:      7.9167:     -0.6387:      0.0001:    YES   
*:          19885:CCOC(=O)[CH]1CCC(=O)[C](O)(C1)C2=CC=CC=C2                                                                                                                                                                                            :      5.2604:      8.6930:      9.6621:     -0.9691:      0.0001:    YES   
*:          19886:CCOC(=O)CC1=CCC2=C(OC)C(=CC=C12)OC                                                                                                                                                                                                   :      5.4307:      7.5610:      9.8503:     -2.2893:      0.0001:    YES   
*:          19895:CCOC(=O)C1=CC(=CC(=C1)C(=O)OCC)C(=O)OCC                                                                                                                                                                                              :      7.0915:      8.4720:     11.6864:     -3.2144:      0.0000:    YES   
*:          19896:C=CCOC(=O)CC(=CC(=O)OCC=C)C(=O)OCC=C                                                                                                                                                                                                 :      6.5722:      8.9320:     11.1123:     -2.1803:      0.0000:    YES   
*:          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   
*:          19899:C[N+](C)(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      7.3438:     14.2720:     11.9653:      2.3067:      0.0000:    YES   
*:          19902:O=C(CCN1CCCC1)C=CC2=CC=CC=C2                                                                                                                                                                                                         :      2.3009:      9.2230:      6.3902:      2.8328:      0.0000:    YES   
*:          19903:O=C1[CH](CN2CCCCC2)CC3=C1C=CC=C3                                                                                                                                                                                                     :      3.1832:      8.4890:      7.3656:      1.1234:      0.0001:    YES   
*:          19907:O=C1[CH](CN1C2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                                     :      3.1794:      8.4570:      7.3615:      1.0955:      0.0001:    YES   
*:          19916:CC1=C(N2CCCCC2)S(=O)(=O)C3=CC=CC=C3C1                                                                                                                                                                                                :      5.5012:      5.8010:      9.9282:     -4.1272:      0.0001:    YES   
*:          19927:CCC(=O)OCCNC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                                                   :      7.8035:     12.8420:     12.4736:      0.3684:      0.0000:    YES   
*:          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   
*:          19931:CC(=O)O[CH]1CCC(=O)[CH](C1)C(=O)CC2CC(=O)NC(=O)C2                                                                                                                                                                                    :      9.3368:     16.3050:     14.1686:      2.1364:      0.0001:    YES   
*:          19937:CC(C)CC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                                :      7.1585:     15.1430:     11.7604:      3.3826:      0.0001:    YES   
*:          19939:COC1=CC(=C2N=CC=CC2=C1)N=C(NC(C)C)SC                                                                                                                                                                                                 :      5.9580:     13.4080:     10.4333:      2.9747:      0.0001:    YES   
*:          19940:CN1CCN(CC1)CCN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                                :      9.3870:     14.3680:     14.2242:      0.1438:      0.0001:    YES   
*:          19941:CCC1(CC)C(=O)NC(=O)N(CCC2=NC=CC=C2)C1=O                                                                                                                                                                                              :      9.0871:     15.9550:     13.8926:      2.0624:      0.0001:    YES   
*:          19950:CCN(CC)C1=CC=NC(=N1)SCC2=CC=CC=C2                                                                                                                                                                                                    :      5.2416:      8.1260:      9.6412:     -1.5152:      0.0001:    YES   
*:          19957:O=C1C=CC=C2[CH]3C[CH](CN12)[CH]4CCCCN4C3                                                                                                                                                                                             :      6.3071:     11.0410:     10.8192:      0.2218:      0.0002:    YES   
*:          19958:CCN(CC)C(=O)C1=C[N+](=C2C=CC=CC2=C1)C                                                                                                                                                                                                :     11.3365:     16.2900:     16.3793:     -0.0893:      0.0001:    YES   
*:          19959:C[CH](CN(C)C)C(=O)C1=CN(C)C2=C1C=CC=C2                                                                                                                                                                                               :      6.1499:     10.5210:     10.6454:     -0.1244:      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   
*:          19963:CCN(CC)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      6.3372:     10.4610:     10.8525:     -0.3915:      0.0001:    YES   
*:          19969:CCN1C[CH](CC2=C1C=CC=C2)C(=O)N[CH](C)C(O)=O                                                                                                                                                                                          :      7.9988:     14.3170:     12.6895:      1.6275:      0.0001:    YES   
*:          19975:CCC1=C(C=C2[CH](C)CCC(C)(C)C2=C1[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                            :      2.7414:      6.5650:      6.8773:     -0.3123:      0.0001:    YES   
*:          19977:CCOC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                                                                                                                 :      8.2840:     14.4460:     13.0048:      1.4412:      0.0001:    YES   
*:          19998:CC(C)CC(=O)C1=CC2=C(CCCC2)C=C1                                                                                                                                                                                                       :      0.9700:      4.6640:      4.9189:     -0.2549:      0.0000:    YES   
*:          20005:CC(C)C1=CC=C(C=C1)[CH](CC=C)OC(C)=O                                                                                                                                                                                                  :      1.6871:      4.3190:      5.7117:     -1.3927:      0.0000:    YES   
*:          20007:CC(=O)OCC1=CC=C(C=C1)C2CCCCC2                                                                                                                                                                                                        :      2.7847:      4.5470:      6.9251:     -2.3781:      0.0000:    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   
*:          20047:C[CH](CN1CCCCC1)C(=O)C2=CC=CC=C2                                                                                                                                                                                                     :      2.7144:      8.0540:      6.8474:      1.2066:      0.0000:    YES   
*:          20052:CC(=O)[CH](CN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                     :      2.8871:      8.5650:      7.0383:      1.5267:      0.0001:    YES   
*:          20056:CCOC(=O)C=C(N(CC)CC)C1=CC=CC=C1                                                                                                                                                                                                      :      3.2099:      8.0000:      7.3952:      0.6048:      0.0000:    YES   
*:          20059:CC1=CC2=C(C=C1[N+]([O-])=O)C(C)(C)CCC2(C)C                                                                                                                                                                                           :      1.8908:      4.1610:      5.9368:     -1.7758:      0.0001:    YES   
*:          20061:CCCCOC1=CC2=C(C=C1OC)C(=NCC2)C                                                                                                                                                                                                       :      2.9958:      5.6840:      7.1585:     -1.4745:      0.0000:    YES   
*:          20062:O=C(OCCCN1CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                         :      3.5870:      7.5040:      7.8120:     -0.3080:      0.0000:    YES   
*:          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   
*:          20072:CCCCCCC(=NOCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                       :      4.4222:      7.0320:      8.7354:     -1.7034:      0.0001:    YES   
*:          20077:COC(=O)[CH](C1=CC=CC=C1)C2(O)CCN(C)CC2                                                                                                                                                                                               :      6.6714:     12.4550:     11.2220:      1.2330:      0.0001:    YES   
*:          20084:CCC1(COC(OC1)C2=CC=C(C=C2)C(C)C)[N+]([O-])=O                                                                                                                                                                                         :      3.0840:      8.3300:      7.2560:      1.0740:      0.0001:    YES   
*:          20093:CCOC(=O)OC1=C(OC)C=C(C=C1)C(=O)NCC(C)C                                                                                                                                                                                               :      8.1425:     10.4200:     12.8483:     -2.4283:      0.0000:    YES   
*:          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   
*:          20111:CCC1=CC2=C(C=C1)[CH](C)CCC2(C)C                                                                                                                                                                                                      :      0.1927:      1.7570:      4.0595:     -2.3025:      0.0000:    YES   
*:          20112:CCN(CC)CCC[CH](C#N)C1=CC=CC=C1                                                                                                                                                                                                       :      3.8305:      8.2980:      8.0812:      0.2168:      0.0001:    YES   
*:          20115:CCCCN1CCC[CH](C1=N)C2=CC=CC=C2                                                                                                                                                                                                       :      2.7055:      6.6720:      6.8375:     -0.1655:      0.0000:    YES   
*:          20122:CCN(CC)CCN1[CH](SCC1=O)C2=CC=CC=C2                                                                                                                                                                                                   :      5.9646:     11.0770:     10.4406:      0.6364:      0.0001:    YES   
*:          20129:COC(=O)CCN1CCN(CC1)C2=CC(=CC=C2)C                                                                                                                                                                                                    :      6.4217:     10.0620:     10.9459:     -0.8839:      0.0001:    YES   
*:          20130:COC(=O)CCN1CCN(CC1)C2=C(C)C=CC=C2                                                                                                                                                                                                    :      5.9319:     10.0620:     10.4044:     -0.3424:      0.0001:    YES   
*:          20131:NC1=CC=C(C=C1)S(=O)(=O)N2CCC[CH]3CCCC[CH]23                                                                                                                                                                                          :      7.0759:      8.9910:     11.6691:     -2.6781:      0.0001:    YES   
*:          20132:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                            :      4.2921:      9.6360:      8.5916:      1.0444:      0.0001:    YES   
*:          20134:COC1=CC=C(C=C1)C(=O)NCCCN2CCOCC2                                                                                                                                                                                                     :      6.9332:     14.7640:     11.5113:      3.2527:      0.0000:    YES   
*:          20139:CCOC(=O)C1=C(NC(=O)CN(CC)CC)C=CC=C1                                                                                                                                                                                                  :      7.1073:     12.0360:     11.7039:      0.3321:      0.0000:    YES   
*:          20144:CC(C)=CCCC(C)=CCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                :      7.1180:     11.9280:     11.7157:      0.2123:      0.0000:    YES   
*:          20152:CCCCN(CCCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                                         :      4.4932:      6.1170:      8.8139:     -2.6969:      0.0001:    YES   
*:          20154:COC1=CC=C(C=C1)C(=O)C[N+]23CN4CN(CN(C4)C2)C3                                                                                                                                                                                         :     18.3400:     12.7330:     24.1220:    -11.3890:      0.0002:    YES   
*:          20155:CCN(CC)S(=O)(=O)NC1=C(C)N(C)N(C1=O)C2=CC=CC=C2                                                                                                                                                                                       :     13.5352:     12.6500:     18.8101:     -6.1601:      0.0001:    YES   
*:          20159:C[CH](CC1=CC(=CC=C1C)C(C)(C)C)C=O                                                                                                                                                                                                    :     -0.2627:      4.5610:      3.5561:      1.0049:      0.0000:    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   
*:          20172:CCCC[C](CC)(CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                                      :      2.3208:      6.4930:      6.4122:      0.0808:      0.0000:    YES   
*:          20178:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)(C)C                                                                                                                                                                                                    :      2.3770:      3.4870:      6.4744:     -2.9874:      0.0000:    YES   
*:          20179:CCCC(=O)OC1=C(C)C=C(C=C1)C(C)(C)C                                                                                                                                                                                                    :      2.2899:      3.4870:      6.3781:     -2.8911:      0.0000:    YES   
*:          20180:CCCC[CH](CC)OC(=O)CC1=CC=CC=C1                                                                                                                                                                                                       :      1.6440:      4.1110:      5.6640:     -1.5530:      0.0000:    YES   
*:          20189:CCCC[CH](CC)OC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                     :      2.1830:      3.6780:      6.2599:     -2.5819:      0.0000:    YES   
*:          20194:CCCCCCC(=O)OCCC1=CC=CC=C1                                                                                                                                                                                                            :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20197:CCCCCCCC(=O)OCC1=CC=CC=C1                                                                                                                                                                                                            :      1.8407:      4.1110:      5.8814:     -1.7704:      0.0000:    YES   
*:          20198:CCCCCCCC(=O)OC1=C(C)C=CC=C1                                                                                                                                                                                                          :      1.7822:      3.4070:      5.8168:     -2.4098:      0.0000:    YES   
*:          20201:CCCCCCCC(=O)OC1=CC=C(C)C=C1                                                                                                                                                                                                          :      1.7822:      3.4070:      5.8168:     -2.4098:      0.0000:    YES   
*:          20205:CCC1(CC)COC(OC1)C2=CC=C(C)C=C2                                                                                                                                                                                                       :      1.7510:      5.0870:      5.7823:     -0.6953:      0.0000:    YES   
*:          20212:CCC1(C)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                                                                                       :      1.9237:      5.0070:      5.9732:     -0.9662:      0.0000:    YES   
*:          20214:CC[CH](CC(C)C)C(=O)OCC1=CC=CC=C1                                                                                                                                                                                                     :      1.5856:      4.1110:      5.5994:     -1.4884:      0.0000:    YES   
*:          20223:CCCCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                      :      3.2094:      5.3820:      7.3946:     -2.0126:      0.0000:    YES   
*:          20224:CCCCCCCOC(=O)[CH](O)C1=CC=CC=C1                                                                                                                                                                                                      :      3.3821:      4.9170:      7.5855:     -2.6685:      0.0000:    YES   
*:          20228:CCCC[C](O)(CC(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                                     :      4.1781:      8.5480:      8.4655:      0.0825:      0.0000:    YES   
*:          20229:CCCOC(=O)COC1=CC=C(C=C1)C(C)(C)C                                                                                                                                                                                                     :      1.9637:      4.6130:      6.0174:     -1.4044:      0.0000:    YES   
*:          20230:CO[CH](C)CCOC(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                  :      2.6278:      5.7330:      6.7516:     -1.0186:      0.0000:    YES   
*:          20232:CCC(CC)C(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                                    :      3.1509:      5.3820:      7.3299:     -1.9479:      0.0000:    YES   
*:          20241:CCCCC[C](C)(O)[CH](C(O)=O)C1=CC=CC=C1                                                                                                                                                                                                :      5.1291:     10.9320:      9.5169:      1.4151:      0.0000:    YES   
*:          20247:C[C]1(CC2=CC=CC=C2)OC[CH](CCCCO)O1                                                                                                                                                                                                   :      4.0017:      9.4440:      8.2705:      1.1735:      0.0001:    YES   
*:          20249:CCCC1(C)COC(OC1)C2=CC=C(OC)C=C2                                                                                                                                                                                                      :      3.3163:      6.3580:      7.5128:     -1.1548:      0.0000:    YES   
*:          20252:CCC(=O)OCCCOCCCOC1=CC=CC=C1                                                                                                                                                                                                          :      3.0213:      7.4370:      7.1867:      0.2503:      0.0000:    YES   
*:          20256:COC1=CC=C(C=C1OC)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                                             :      3.5661:      7.7080:      7.7889:     -0.0809:      0.0001:    YES   
*:          20257:CCC1(C)COC(OC1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                                   :      5.3130:      7.7080:      9.7202:     -2.0122:      0.0000:    YES   
*:          20263:CCOC(=O)C=C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC                                                                                                                                                                                             :      8.4180:     11.4180:     13.1528:     -1.7348:      0.0000:    YES   
*:          20276:C=CC[N+]1(CCOCC1)CCC2=CC=CC=C2                                                                                                                                                                                                       :      7.1012:     15.5950:     11.6971:      3.8979:      0.0000:    YES   
*:          20288:CCCCCC[CH](C)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                    :      3.7675:      7.0500:      8.0115:     -0.9615:      0.0000:    YES   
*:          20289:CC(C)C(=O)OCCN(C)CCC1=CC=CC=C1                                                                                                                                                                                                       :      4.2712:      7.6620:      8.5684:     -0.9064:      0.0000:    YES   
*:          20291:CCCCCCCCC(=O)NC1=C(O)C=CC=C1                                                                                                                                                                                                         :      5.3046:     11.3310:      9.7110:      1.6200:      0.0000:    YES   
*:          20293:CCOC(=O)C1=CC=C(OCCN(CC)CC)C=C1                                                                                                                                                                                                      :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20294:CCOC(=O)C1=C(OCCN(CC)CC)C=CC=C1                                                                                                                                                                                                      :      4.8615:      8.5000:      9.2211:     -0.7211:      0.0000:    YES   
*:          20296:CCN(CCO)CC1=CC=C(CCC(=O)OC)C=C1                                                                                                                                                                                                      :      5.8365:     12.1780:     10.2990:      1.8790:      0.0000:    YES   
*:          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   
*:          20299:COC(=O)CCCC1=C(C=CC=C1)N(CCO)CCO                                                                                                                                                                                                     :      5.7694:     12.0290:     10.2247:      1.8043:      0.0000:    YES   
*:          20300:COC(=O)CCC1=CC=C(CN(CCO)CCO)C=C1                                                                                                                                                                                                     :      6.4268:     13.6160:     10.9516:      2.6644:      0.0000:    YES   
*:          20301:CCN(CC)CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)CC                                                                                                                                                                                              :      6.5116:     10.9070:     11.0453:     -0.1383:      0.0001:    YES   
*:          20302:CCCCCCCCS(=O)(=O)NC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                :      8.2374:      9.7700:     12.9532:     -3.1832:      0.0001:    YES   
*:          20308:C[CH](CC1=CC=CC=C1)NC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                              :     13.9651:     14.5190:     19.2854:     -4.7664:      0.0001:    YES   
*:          20309:C1CCN(CC1)C2(CCCCC2)C3=CC=CS3                                                                                                                                                                                                        :      4.1887:      5.5230:      8.4772:     -2.9542:      0.0001:    YES   
*:          20312:NC1=CC=C(C=C1)C(=O)NCCSCCN2CCOCC2                                                                                                                                                                                                    :      9.2676:     18.9590:     14.0922:      4.8668:      0.0001:    YES   
*:          20318:C[N+](C)(C)CCN(CC1=CC=CS1)C2=CC=CC=N2                                                                                                                                                                                                :     10.6733:     19.6330:     15.6462:      3.9868:      0.0001:    YES   
*:          20335:CCCCNC(OC1=CC=CC=C1)=NCCCC                                                                                                                                                                                                           :      5.4891:      7.5850:      9.9149:     -2.3299:      0.0000:    YES   
*:          20341:O[CH](CNCCCN1CCOCC1)C2=CC=CC=C2                                                                                                                                                                                                      :      6.6920:     15.4090:     11.2447:      4.1643:      0.0001:    YES   
*:          20351:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNCC                                                                                                                                                                                                     :      7.9193:     12.1700:     12.6015:     -0.4315:      0.0000:    YES   
*:          20354:CCOC1=C(N)C=C(C=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                                   :      7.8608:     12.1700:     12.5369:     -0.3669:      0.0000:    YES   
*:          20360:CCCCCCCC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                                :      9.1026:      9.6660:     13.9097:     -4.2437:      0.0001:    YES   
*:          20372:COC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                                 :      2.7631:      6.6560:      6.9012:     -0.2452:      0.0000:    YES   
*:          20379:CCOC(=O)C(CC(C)=C)(CC(C)=C)C(=O)OCC                                                                                                                                                                                                  :      3.2691:      5.2600:      7.4606:     -2.2006:      0.0000:    YES   
*:          20385:CC(C)(C)CC(C)(C)NCC1=CC=CC=C1                                                                                                                                                                                                        :      1.6706:      5.0110:      5.6934:     -0.6824:      0.0000:    YES   
*:          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   
*:          20413:CCN(CC)CCC[CH](C)NC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                          :      5.2920:      9.0090:      9.6970:     -0.6880:      0.0001:    YES   
*:          20417:CCCCN(CCCC)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                                        :      5.5022:      8.0180:      9.9294:     -1.9114:      0.0001:    YES   
*:          20418:CC(C)CN(CC(C)C)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                                    :      5.3853:      8.0180:      9.8002:     -1.7822:      0.0001:    YES   
*:          20425:CCCCN(CCCC)CC1=C(O)C(=NC=C1)C                                                                                                                                                                                                        :      5.7024:     11.6140:     10.1506:      1.4634:      0.0000:    YES   
*:          20427:CC[N+](C)(CC)C1=CC(=C(C)C=C1)OC(=O)N(C)C                                                                                                                                                                                             :     11.0198:     17.7720:     16.0292:      1.7428:      0.0000:    YES   
*:          20428:CC[N+](C)(CC)CCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                                                            :      9.7302:     18.2510:     14.6036:      3.6474:      0.0001:    YES   
*:          20435:CC(=O)[C]1(C)CC[CH]2CCCC(C)(C)[CH]2C1                                                                                                                                                                                                :     -0.2603:      3.5390:      3.5587:     -0.0197:      0.0001:    YES   
*:          20436:CC[CH]1C[CH](C(C)=C)C(=C1C)CC[CH](C)O                                                                                                                                                                                                :      0.1358:      4.1700:      3.9967:      0.1733:      0.0000:    YES   
*:          20448:OC(=O)[CH](C1CCCCC1)C2(O)CCCCCC2                                                                                                                                                                                                     :      3.2519:      9.8100:      7.4416:      2.3684:      0.0000:    YES   
*:          20454:CCCCC([CH](C)C=C)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                  :      3.8836:      5.2770:      8.1399:     -2.8629:      0.0000:    YES   
*:          20457:CC(C)C[CH](C)N=C1C=CCC[CH]1C(C)C                                                                                                                                                                                                     :     -0.7644:      1.1260:      3.0014:     -1.8754:      0.0000:    YES   
*:          20461:CCCCCCCCCCCCOC(=O)CSC#N                                                                                                                                                                                                              :      2.6723:      5.6270:      6.8009:     -1.1739:      0.0001:    YES   
*:          20462:CC1(COC(CCCCCCCCC=C)OC1)[N+]([O-])=O                                                                                                                                                                                                 :      1.8308:      6.5450:      5.8705:      0.6745:      0.0000:    YES   
*:          20464:CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                   :      7.4394:     10.5720:     12.0710:     -1.4990:      0.0000:    YES   
*:          20469:CC(C)(C)OC1=NC(=NC(=N1)OC(C)(C)C)OC(C)(C)C                                                                                                                                                                                           :      7.0544:      5.6140:     11.6454:     -6.0314:      0.0001:    YES   
*:          20472:O=C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                                                                            :      3.2528:     10.6400:      7.4426:      3.1974:      0.0000:    YES   
*:          20473:O=C(NCC1CCCCC1)NCC2CCCCC2                                                                                                                                                                                                            :      4.3801:      7.9910:      8.6888:     -0.6978:      0.0000:    YES   
*:          20475:CN(C)C[CH]1CCC[CH](CN2CCCCC2)C1=O                                                                                                                                                                                                    :      4.0463:     10.6400:      8.3198:      2.3202:      0.0000:    YES   
*:          20479:CN(C)CCCNC1=NC(=C2C=NNC2=N1)NCCCN(C)C                                                                                                                                                                                                :     15.5744:     18.4960:     21.0645:     -2.5685:      0.0001:    YES   
*:          20480:CC(C)[CH]1C[CH](C(C)C)C(=O)[CH](C1)C(C)C                                                                                                                                                                                             :     -0.7464:      3.1840:      3.0213:      0.1627:      0.0000:    YES   
*:          20486:CC(C)COC(=O)CCCCCCCCC=C                                                                                                                                                                                                              :     -0.0108:      2.4080:      3.8345:     -1.4265:      0.0000:    YES   
*:          20491:CCCCCCOC(=O)CCC1CCCCC1                                                                                                                                                                                                               :     -0.2376:      2.6350:      3.5839:     -0.9489:      0.0000:    YES   
*:          20494:CC(C)(C1CCC(O)CC1)C2CCC(O)CC2                                                                                                                                                                                                        :      3.9305:      5.9960:      8.1917:     -2.1957:      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   
*:          20508:COCCOC(=O)CCCCCC1CCCCC1                                                                                                                                                                                                              :      0.3528:      4.6900:      4.2365:      0.4535:      0.0000:    YES   
*:          20510:CCCC[CH](CC)C(=O)OCCC[CH]1CCCO1                                                                                                                                                                                                      :      1.1495:      5.5900:      5.1173:      0.4727:      0.0000:    YES   
*:          20519:CCCCOC(=O)CCCCCC(=O)OCCCC                                                                                                                                                                                                            :      2.5974:      5.1490:      6.7181:     -1.5691:      0.0000:    YES   
*:          20524:CCCCC#CCN(CCCC)CCCC                                                                                                                                                                                                                  :      0.8152:      4.1660:      4.7478:     -0.5818:      0.0001:    YES   
*:          20542:CC(C)[CH](N)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(O)=O                                                                                                                                                                                 :      9.3966:     14.9960:     14.2348:      0.7612:      0.0001:    YES   
*:          20545:C[N+]1(C)CCC[CH](C1)C#CC[N+]2(C)CCCC2                                                                                                                                                                                                :     12.0096:     18.9590:     17.1235:      1.8355:      0.0001:    YES   
*:          20549:C(CCN1CCCCC1)CCN2CCCCC2                                                                                                                                                                                                              :      2.8200:      7.2230:      6.9641:      0.2589:      0.0000:    YES   
*:          20557:CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC                                                                                                                                                                                                 :      8.9268:      7.0250:     13.7154:     -6.6904:      0.0001:    YES   
*:          20558:CCCOCCCNC1=NC(=NC(=N1)NCCCOCCC)N                                                                                                                                                                                                     :     10.3472:     14.9170:     15.2856:     -0.3686:      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   
*:          20573:CCCCCCCCCC[CH]1O[CH](C)[CH](C)O1                                                                                                                                                                                                     :      0.9933:      3.1750:      4.9446:     -1.7696:      0.0000:    YES   
*:          20577:CCCCCCCC(=O)O[CH](CC)CCCC                                                                                                                                                                                                            :      1.5217:      2.2800:      5.5288:     -3.2488:      0.0000:    YES   
*:          20583:CCCCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                                              :     -0.5421:      3.1750:      3.2471:     -0.0721:      0.0000:    YES   
*:          20590:CCCCCCCCCCCCOC(=O)[CH](C)O                                                                                                                                                                                                           :      1.4825:      3.0860:      5.4854:     -2.3994:      0.0000:    YES   
*:          20592:CCCCCCCCCCCC(=O)OCCOC                                                                                                                                                                                                                :      1.3337:      4.3340:      5.3210:     -0.9870:      0.0000:    YES   
*:          20594:C[CH](CCCC(C)(C)O)CC1OCC(C)(C)CO1                                                                                                                                                                                                    :      1.8574:      7.6130:      5.8999:      1.7131:      0.0000:    YES   
*:          20597:CCN(CC)CCCCCCCCCC=C                                                                                                                                                                                                                  :      0.6825:      3.0890:      4.6010:     -1.5120:      0.0000:    YES   
*:          20604:CCCCCCCCCCCCNC(=O)OCCO                                                                                                                                                                                                               :      4.4194:     10.0210:      8.7323:      1.2887:      0.0000:    YES   
*:          20612:CCCCCCCCCCSC(NCC)=NCC                                                                                                                                                                                                                :      2.9947:      6.5780:      7.1573:     -0.5793:      0.0000:    YES   
*:          20618:CCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                                              :      1.6114:      7.3380:      5.6279:      1.7101:      0.0000:    YES   
*:          20620:CCCCS(=O)(=O)OCC(CC)(CC)COS(=O)(=O)CCCC                                                                                                                                                                                              :      6.1408:      8.1800:     10.6353:     -2.4553:      0.0001:    YES   
*:          20621:CCCCCCCCCCCCC[CH](C)N                                                                                                                                                                                                                :     -0.7672:      3.3980:      2.9983:      0.3997:      0.0000:    YES   
*:          20623:CC[N+](C)(CC)CCC[N+]12CCC(CC1)CC2                                                                                                                                                                                                    :     11.9152:     17.7520:     17.0192:      0.7328:      0.0001:    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   
*:          20627:C[N+](C)(C)CCC[N+]1(C)C[CH]2CCCC[CH]2C1                                                                                                                                                                                              :     11.8119:     17.7520:     16.9049:      0.8471:      0.0001:    YES   
*:          20628:CCCN(CCC)CC(O)CN(CCC)CCC                                                                                                                                                                                                             :      5.3741:     10.9470:      9.7877:      1.1593:      0.0000:    YES   
*:          20639:[O-][N+](=O)C1=CC(=C(OC2=CSC(=N2)SC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O                                                                                                                                          :     12.4721:     18.9280:     17.6348:      1.2932:      0.0002:    YES   
*:          20642:OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                             :      5.8720:     13.1940:     10.3382:      2.8558:      0.0001:    YES   
*:          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   
*:          20647:N#CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                       :      4.1588:      6.3050:      8.4442:     -2.1392:      0.0001:    YES   
*:          20652:CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O                                                                                                                                                                                    :      5.6512:     10.8600:     10.0941:      0.7659:      0.0001:    YES   
*:          20663:O1C=CC=C1C2=C(N=C3C=CC=CC3=N2)C4=CC=CO4                                                                                                                                                                                              :      5.7922:      8.8930:     10.2499:     -1.3569:      0.0001:    YES   
*:          20664:OC1=C(C=CC=C1)C2=NC3=C(S2)N=C(S3)C4=C(O)C=CC=C4                                                                                                                                                                                      :      9.1065:     19.7700:     13.9140:      5.8560:      0.0002:    YES   
*:          20667:[O-][N+](=O)C1=CC=C(C=C1)C=C2N=C(OC2=O)C3=CC=CC=C3                                                                                                                                                                                   :      7.2956:      8.9210:     11.9121:     -2.9911:      0.0001:    YES   
*:          20670:OS(=O)(=O)C1=CC2=C(NC(C2=O)=C3NC4=CC=C(C=C4C3=O)S(O)(=O)=O)C=C1                                                                                                                                                                      :     18.4245:     25.9630:     24.2154:      1.7476:      0.0002:    YES   
*:          20671:S1C(=NC2=C1N=C(S2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                            :      4.7836:     11.8040:      9.1349:      2.6691:      0.0002:    YES   
*:          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   
*:          20704:CC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                          :      7.5571:     14.4390:     12.2011:      2.2379:      0.0001:    YES   
*:          20714:OC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)[N+]([O-])=O)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                        :     19.5551:     28.8730:     25.4653:      3.4077:      0.0002:    YES   
*:          20718:OC1=C(N=NC2=CC(=CC=C2)[N+]([O-])=O)C3=C(C=CC=C3)C=C1                                                                                                                                                                                 :      6.8956:     12.2300:     11.4698:      0.7602:      0.0001:    YES   
*:          20731:N#C[CH]([CH](C#N)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      4.7884:      9.9590:      9.1403:      0.8187:      0.0001:    YES   
*:          20741:NC(=O)C1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                              :      7.4160:     13.1930:     12.0452:      1.1478:      0.0001:    YES   
*:          20752:O=C(CN1C(=O)C2=C(C=CC=C2)C1=O)NC3=CC=CC=C3                                                                                                                                                                                           :      9.0741:     13.4260:     13.8782:     -0.4522:      0.0001:    YES   
*:          20753:COC1=CC=C(C=C1)C(=CC2=CC(=CC=C2)[N+]([O-])=O)C#N                                                                                                                                                                                     :      5.5447:     10.1910:      9.9763:      0.2147:      0.0001:    YES   
*:          20754:CC(=O)NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)N                                                                                                                                                                                         :     10.1002:     17.8890:     15.0126:      2.8764:      0.0001:    YES   
*:          20755:OS(=O)(=O)C1=CC=C(C=C1)N=NSC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                     :      6.1408:     12.0780:     10.6353:      1.4427:      0.0001:    YES   
*:          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   
*:          20759:OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                                                     :     10.1730:     16.1560:     15.0930:      1.0630:      0.0001:    YES   
*:          20762:OC1=C(C=CC2=C(C=CC=C12)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                                                                     :     10.4239:     16.1560:     15.3705:      0.7855:      0.0001:    YES   
*:          20764:OC1=C(N=NC2=CC=CC=C2)C(=CC3=CC=CC=C13)S(O)(=O)=O                                                                                                                                                                                     :      9.1698:     16.1560:     13.9840:      2.1720:      0.0001:    YES   
*:          20766:OC1=C2C=CC=CC2=C(C=C1N=NC3=CC=CC=C3)S(O)(=O)=O                                                                                                                                                                                       :      9.5606:     16.1560:     14.4161:      1.7399:      0.0001:    YES   
*:          20768:CC(=CC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                        :      5.4342:     11.2480:      9.8542:      1.3938:      0.0001:    YES   
*:          20770:OC1=C(N=NC2=CC=CC=C2)C3=C(C=C(C=C3C=C1)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                         :     15.1843:     22.4870:     20.6333:      1.8537:      0.0001:    YES   
*:          20777:NC(=O)C1=CC=C(C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                                        :     12.4346:     23.0780:     17.5933:      5.4847:      0.0001:    YES   
*:          20780:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                                         :     12.4109:     18.0290:     17.5672:      0.4618:      0.0001:    YES   
*:          20782:NC1=CC2=CC(=C(N=NC3=CC=C(C=C3)[N+]([O-])=O)C(=C2C=C1)O)S(O)(=O)=O                                                                                                                                                                    :     15.6793:     22.0120:     21.1805:      0.8315:      0.0001:    YES   
*:          20783:OC(=O)C1=NN(C2=CC=C(C=C2)S(O)(=O)=O)C(=O)[CH]1N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                             :     19.3153:     25.4570:     25.2001:      0.2569:      0.0001:    YES   
*:          20786:NC1=CC=C(C=C1)C2=NC3=C(S2)N=C(S3)C4=CC=C(N)C=C4                                                                                                                                                                                      :      9.8656:     18.7080:     14.7533:      3.9547:      0.0002:    YES   
*:          20791:CC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                    :      3.2504:      7.0290:      7.4399:     -0.4109:      0.0001:    YES   
*:          20792:O(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                    :      3.9095:      4.9390:      8.1685:     -3.2295:      0.0001:    YES   
*:          20794:O=C1CCCC2=CC3=C(SC4=CC=CC=C34)C=C12                                                                                                                                                                                                  :      3.1528:      8.0050:      7.3321:      0.6729:      0.0001:    YES   
*:          20801:COC(=O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                   :      3.8407:      6.4800:      8.0926:     -1.6126:      0.0001:    YES   
*:          20803:CC(=O)OC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                   :      4.8157:      6.2090:      9.1705:     -2.9615:      0.0001:    YES   
*:          20808:CCOC(=O)C1=C2C(=CC=C1)C(=O)C3=C2C=CC=C3                                                                                                                                                                                              :      5.2087:      8.2370:      9.6049:     -1.3679:      0.0001:    YES   
*:          20814:OC(=O)C=CC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                              :      5.5916:     10.5110:     10.0282:      0.4828:      0.0000:    YES   
*:          20821:COC1=CC=CC2=C1C(=O)C3=C(C=CC=C3OC)C2=O                                                                                                                                                                                               :      4.7671:     10.9550:      9.1166:      1.8384:      0.0001:    YES   
*:          20822:COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)OC                                                                                                                                                                                             :      6.6857:     10.9550:     11.2378:     -0.2828:      0.0001:    YES   
*:          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   
*:          20831:COC1=CC2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(O)C=C3)O)O                                                                                                                                                                                  :     15.3106:     17.4260:     20.7729:     -3.3469:      0.0001:    YES   
*:          20835:CC1=C2C=CC=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                                                    :      3.7471:      7.2340:      7.9891:     -0.7551:      0.0001:    YES   
*:          20843:OC1=C2N=CC=CC2=C(CC3=CC=CC=C3)C=C1                                                                                                                                                                                                   :      3.2560:     11.1950:      7.4461:      3.7489:      0.0001:    YES   
*:          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   
*:          20848:C=CC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                :      6.9298:     11.0770:     11.5076:     -0.4306:      0.0001:    YES   
*:          20851:CCC1=C(N)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                            :      5.8694:     11.7830:     10.3353:      1.4477:      0.0001:    YES   
*:          20853:OC(=O)C1=C(CC2=CNC3=C2C=CC=C3)C=CC=C1                                                                                                                                                                                                :      6.8998:     11.7990:     11.4745:      0.3245:      0.0001:    YES   
*:          20862:OC(=O)CCC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                            :      6.7054:     14.0810:     11.2596:      2.8214:      0.0001:    YES   
*:          20875:CC1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                                   :      4.2716:      6.7640:      8.5689:     -1.8049:      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   
*:          20878:NC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=CC=C3                                                                                                                                                                                                 :      6.6353:      9.2950:     11.1821:     -1.8871:      0.0001:    YES   
*:          20885:[O-][N+](=O)C1=C(NC(=N1)SOCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      7.6627:     11.7620:     12.3178:     -0.5558:      0.0001:    YES   
*:          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   
*:          20891:[O-][N+](=O)C1=C(NCCN2C(=O)C3=C(C=CC=C3)C2=O)C=CC=C1                                                                                                                                                                                 :     10.4752:     12.8360:     15.4272:     -2.5912:      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   
*:          20899:NC1=CC2=C(O)C(=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)N=NC3=CC=CC=C3                                                                                                                                                                        :     19.8731:     25.9390:     25.8168:      0.1222:      0.0001:    YES   
*:          20904:C(NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1)C4=CC=CO4                                                                                                                                                                                          :     10.8242:     16.3530:     15.8130:      0.5400:      0.0002:    YES   
*:          20905:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=C3C=CC=CC3=CC=C2)N=C1                                                                                                                                                                                 :     12.7979:     18.6310:     17.9950:      0.6360:      0.0001:    YES   
*:          20908:CCC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                                        :      2.1530:      4.1240:      6.2267:     -2.1027:      0.0000:    YES   
*:          20909:N#CCCNC1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                                    :      6.3857:     10.1460:     10.9061:     -0.7601:      0.0001:    YES   
*:          20910:CC1=CC=C(C=C1)C2=C(N)C=C3C=CC=CC3=N2                                                                                                                                                                                                 :      4.5485:     10.6860:      8.8750:      1.8110:      0.0001:    YES   
*:          20911:NC1=C(C=CC=C1)C=CC2=CNC3=C2C=CC=C3                                                                                                                                                                                                   :      7.2727:     11.1430:     11.8867:     -0.7437:      0.0001:    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   
*:          20919:COC1=CC=C(C=C1)C2=C(N)C=C3C=CC=CC3=N2                                                                                                                                                                                                :      5.1388:     11.9550:      9.5276:      2.4274:      0.0001:    YES   
*:          20920:COC1=CC=C(C=C1)C(=CC2=CC(=CC=C2)N)C#N                                                                                                                                                                                                :      5.9354:     11.2390:     10.4083:      0.8307:      0.0001:    YES   
*:          20922:O=C(C[N+]1=CC=NC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                            :     10.2779:     15.0920:     15.2091:     -0.1171:      0.0001:    YES   
*:          20923:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC=CC=C3                                                                                                                                                                                              :     10.6122:     15.0920:     15.5786:     -0.4866:      0.0001:    YES   
*:          20925:O=C1CN(CC2=CC=CC=C2)C(=S)N1C3=CC=CC=C3                                                                                                                                                                                               :      4.9095:      8.1670:      9.2742:     -1.1072:      0.0001:    YES   
*:          20929:O=C1NC(=O)[C](CC2=CC=CC=C2)(N1)C3=CC=CC=C3                                                                                                                                                                                           :      6.8344:     10.8660:     11.4022:     -0.5362:      0.0001:    YES   
*:          20930:CC1=CC=C(C=C1)[C]2(NC(=O)NC2=O)C3=CC=CC=C3                                                                                                                                                                                           :      8.9096:     10.9470:     13.6963:     -2.7493:      0.0001:    YES   
*:          20931:O=C1CCC(=O)NC2=CC=C(C=C2)C3=CC=C(N1)C=C3                                                                                                                                                                                             :      7.3133:     12.4210:     11.9315:      0.4895:      0.0001:    YES   
*:          20932:O=C(NCC1=CC=CO1)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                 :      8.1666:     11.4580:     12.8750:     -1.4170:      0.0001:    YES   
*:          20937:NC1=C2C=CC(=CC2=CC=C1)S(=O)(=O)NC3=CC=CC=C3                                                                                                                                                                                          :      9.6993:     11.0950:     14.5694:     -3.4744:      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   
*:          20944:NC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=C(C=C2)S(O)(=O)=O                                                                                                                                                                              :     14.0919:     17.4260:     19.4255:     -1.9995:      0.0001:    YES   
*:          20952:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=C(C=CC=C3)N=C2                                                                                                                                                                                  :     13.2048:     16.8510:     18.4448:     -1.5938:      0.0001:    YES   
*:          20958:OC1=C(C=NCCN=CC2=CC(=CC=C2O)[N+]([O-])=O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                                       :      9.3459:     18.3320:     14.1787:      4.1533:      0.0001:    YES   
*:          20962:CC1=C(N=NC2=CC=CC=C2)N=C(N1)N=NC3=CC=CC=C3                                                                                                                                                                                           :      9.2598:     10.5100:     14.0835:     -3.5735:      0.0001:    YES   
*:          20978:COC1=C(C=CC=C1)C=CC(=O)C2=CC=CC=C2                                                                                                                                                                                                   :      2.6975:      7.8630:      6.8287:      1.0343:      0.0000:    YES   
*:          20979:COC1=CC=C(C=CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                   :      2.5898:      7.8630:      6.7096:      1.1534:      0.0000:    YES   
*:          20980:CC(=O)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.0916:      9.2950:      7.2644:      2.0306:      0.0000:    YES   
*:          20985:COC1=CC=CC(=C1)C=CC(=O)C2=CC=CC=C2                                                                                                                                                                                                   :      2.7846:      7.8630:      6.9250:      0.9380:      0.0000:    YES   
*:          20991:CC(=O)OCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                :      4.6570:      7.8960:      8.9949:     -1.0989:      0.0000:    YES   
*:          20995:COC1=CC2=C(C=C1)C3=C(C=C2)C(=O)C(CC3)=CO                                                                                                                                                                                             :      4.6347:     11.1800:      8.9704:      2.2096:      0.0001:    YES   
*:          20997:OC(=O)C=CC1=CC=C(OCC2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      4.3279:     10.2090:      8.6311:      1.5779:      0.0000:    YES   
*:          21004:CC(=O)C(C(C)=O)C(=O)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                            :      3.9100:     12.3630:      8.1691:      4.1939:      0.0000:    YES   
*:          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   
*:          21010:COC1=CC=C(C=C1)[CH]2CC(=O)C3=C(O2)C=CC=C3                                                                                                                                                                                            :      5.1756:      8.9140:      9.5683:     -0.6543:      0.0001:    YES   
*:          21011:COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2                                                                                                                                                                                                :      3.6820:     10.1120:      7.9170:      2.1950:      0.0000:    YES   
*:          21015:COC(=O)C1=C(C=CC=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                             :      5.1888:      9.1310:      9.5829:     -0.4519:      0.0000:    YES   
*:          21027:CC1=CC=C(C=C1)C(=O)OCC2=CC3=C(OCO3)C=C2                                                                                                                                                                                              :      6.4902:      8.4450:     11.0216:     -2.5766:      0.0001:    YES   
*:          21030:O=C(CC(=O)C1=CC=CC=C1)CS(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                          :      5.4854:     12.9510:      9.9108:      3.0402:      0.0001:    YES   
*:          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   
*:          21038:COC1=CC=C(C=C1)C(=O)OCC2=CC3=C(OCO3)C=C2                                                                                                                                                                                             :      7.0805:      9.7140:     11.6742:     -1.9602:      0.0001:    YES   
*:          21047:NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                                       :      3.8673:      8.1110:      8.1220:     -0.0110:      0.0001:    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   
*:          21053:C[N+]1=C(OC2=C1C=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                                :     10.3148:     12.4720:     15.2498:     -2.7778:      0.0001:    YES   
*:          21059:O=C1CC[CH](N1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                 :      3.3171:      8.2240:      7.5137:      0.7103:      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   
*:          21064:CC1=CSC=[N+]1CC(=O)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                             :     10.9114:     14.9320:     15.9095:     -0.9775:      0.0001:    YES   
*:          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   
*:          21072:O=C1O[CH](C[CH]1NC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.2663:      8.0280:      9.6685:     -1.6405:      0.0001:    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   
*:          21079:CC1=[N+](CC(=O)C2=CC=CC=C2)C3=C(O1)C=CC=C3                                                                                                                                                                                           :     11.5897:     14.6680:     16.6593:     -1.9913:      0.0001:    YES   
*:          21081:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=CS3                                                                                                                                                                                            :     11.8802:     16.2010:     16.9804:     -0.7794:      0.0001:    YES   
*:          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   
*:          21090:CC[CH](N1C(=O)C2=CC=CC=C2S1(=O)=O)C3=CC=CC=C3                                                                                                                                                                                        :      7.0978:      9.4160:     11.6934:     -2.2774:      0.0001:    YES   
*:          21094:COC1=C(OCC2=CC=CC=C2)C=C(C=C1)C=C[N+]([O-])=O                                                                                                                                                                                        :      4.1594:      9.0080:      8.4448:      0.5632:      0.0001:    YES   
*:          21096:CC(=O)NC1=CC(=C2C=CC=CC2=C1OC(C)=O)OC(C)=O                                                                                                                                                                                           :      8.6617:     13.0590:     13.4222:     -0.3632:      0.0001:    YES   
*:          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   
*:          21107:CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2                                                                                                                                                                                                :      7.6087:     11.3850:     12.2581:     -0.8731:      0.0001:    YES   
*:          21113:CC(C=CC1=CC=CC=C1)=NNS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                              :      5.8105:      9.4580:     10.2702:     -0.8122:      0.0001:    YES   
*:          21117:OC(=O)CC[CH](NC(=O)C1=CC=C(C=C1)N2N=C3NC(=N)NC(=O)C3=N2)C(O)=O                                                                                                                                                                       :     19.5987:     30.9750:     25.5135:      5.4615:      0.0001:    YES   
*:          21125:CN1C=C(CCC2=CC=NC=C2)C3=CC=CC=C13                                                                                                                                                                                                    :      4.0069:      8.5350:      8.2763:      0.2587:      0.0001:    YES   
*:          21127:CC1=C(CC2=C1C=CC(=C2)N)C3=CC=C(N)C=C3                                                                                                                                                                                                :      6.2848:     10.8570:     10.7945:      0.0625:      0.0001:    YES   
*:          21133:CC(C=CC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                                  :      6.6118:     10.3830:     11.1560:     -0.7730:      0.0001:    YES   
*:          21134:CCC(=O)C1=CC=C(NC(=S)NC2=CC=CC=C2)C=C1                                                                                                                                                                                               :      5.7219:      9.9360:     10.1723:     -0.2363:      0.0001:    YES   
*:          21141:CC1=C(NC(=O)C(=O)NC2=C(C)C=CC=C2)C=CC=C1                                                                                                                                                                                             :      8.0204:     11.2280:     12.7133:     -1.4853:      0.0001:    YES   
*:          21146:COC1=CC(=CC=C1N=C)C2=CC=C(N=C)C(=C2)OC                                                                                                                                                                                               :      4.6983:      7.1300:      9.0406:     -1.9106:      0.0001:    YES   
*:          21153:CC(=NO)C1=CC=C(OC2=CC=C(C=C2)C(C)=NO)C=C1                                                                                                                                                                                            :      7.7103:     12.0400:     12.3705:     -0.3305:      0.0001:    YES   
*:          21155:CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(NC(C)=O)C=C2                                                                                                                                                                                        :      9.3966:     17.3850:     14.2348:      3.1502:      0.0001:    YES   
*:          21157:COC1=CC2=C(C=C1OC)N=C3C=C(OC)C(=CC3=N2)OC                                                                                                                                                                                            :      7.6966:     12.4670:     12.3554:      0.1116:      0.0001:    YES   
*:          21166:CNC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC                                                                                                                                                                                    :     11.6013:     15.4920:     16.6721:     -1.1801:      0.0001:    YES   
*:          21170:CN(C(=S)SSC(=S)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      3.7151:      3.8330:      7.9537:     -4.1207:      0.0001:    YES   
*:          21173:CN(C)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)[N+]([O-])=O)C=C                                                                                                                                                                                  :      7.7719:      9.3250:     12.4386:     -3.1136:      0.0001:    YES   
*:          21175:CN1C(=O)N(C)C2=C(N=C(CC=CC3=CC=CC=C3)N2)C1=O                                                                                                                                                                                         :     10.1211:     12.9630:     15.0357:     -2.0727:      0.0001:    YES   
*:          21181:N=C(NN=CC1=CC=CC=C1)C(=N)NN=CC2=CC=CC=C2                                                                                                                                                                                             :      7.7830:     13.3630:     12.4509:      0.9121:      0.0001:    YES   
*:          21186:OC1=CC(=C(C=C1)C=NNC(=N)C(=N)NN=CC2=C(O)C=C(O)C=C2)O                                                                                                                                                                                 :     16.7401:     29.2930:     22.3533:      6.9397:      0.0001:    YES   
*:          21189:OC1=C(C=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC(=C(O)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                               :     22.1502:     33.9870:     28.3343:      5.6527:      0.0001:    YES   
*:          21194:CC(C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      1.7694:      5.8760:      5.8027:      0.0733:      0.0000:    YES   
*:          21195:CCCC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                                     :      1.8279:      5.8760:      5.8673:      0.0087:      0.0000:    YES   
*:          21202:COC1=CC=C(C=C1)C=CC2=CC=C(OC)C=C2                                                                                                                                                                                                    :      2.9406:      6.3640:      7.0974:     -0.7334:      0.0000:    YES   
*:          21211:CC[CH]1CCC2=C(C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                              :      2.7838:      8.1790:      6.9241:      1.2549:      0.0001:    YES   
*:          21232:COC1=C(C=CC=C1)C(=O)OCCC2=CC=CC=C2                                                                                                                                                                                                   :      3.9836:      6.6580:      8.2505:     -1.5925:      0.0000:    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   
*:          21237:COC1=CC=C(CC(=O)OCC2=CC=CC=C2)C=C1                                                                                                                                                                                                   :      3.8759:      7.1700:      8.1314:     -0.9614:      0.0000:    YES   
*:          21238:COC1=CC=C(CC(=O)C2=CC=C(OC)C=C2)C=C1                                                                                                                                                                                                 :      3.8174:      8.5580:      8.0668:      0.4912:      0.0000:    YES   
*:          21239:COC1=C(CC(=O)C2=C(OC)C=CC=C2)C=CC=C1                                                                                                                                                                                                 :      3.8174:      8.5580:      8.0668:      0.4912:      0.0000:    YES   
*:          21243:O[CH]1CCC2=CC=CC3=C(CCC(O)=O)C=CC1=C23                                                                                                                                                                                               :      5.7102:     12.8270:     10.1593:      2.6677:      0.0001:    YES   
*:          21258:COC1=CC(=CC=C1)[CH](O)C(=O)C2=CC=CC(=C2)OC                                                                                                                                                                                           :      7.0184:      9.3650:     11.6056:     -2.2406:      0.0001:    YES   
*:          21259:COC1=C(C=CC=C1)[CH](O)C(=O)C2=C(OC)C=CC=C2                                                                                                                                                                                           :      6.4415:      9.3650:     10.9678:     -1.6028:      0.0001:    YES   
*:          21260:CC(C)CC1=C(OC(C)=O)C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                              :      5.1793:      9.0150:      9.5724:     -0.5574:      0.0000:    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   
*:          21266:COC1=C(O)C=CC(=C1)CC(=O)C2=CC=C(O)C(=C2)OC                                                                                                                                                                                           :      9.4657:     16.5230:     14.3112:      2.2118:      0.0001:    YES   
*:          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   
*:          21270:COC1=CC=C(C=C1)C(=O)C2=C(O)C(=C(OC)C=C2)OC                                                                                                                                                                                           :      8.4036:     10.2780:     13.1370:     -2.8590:      0.0000:    YES   
*:          21272:CC1=CC=C(SC=CSC2=CC=C(C)C=C2)C=C1                                                                                                                                                                                                    :      2.2459:      5.4170:      6.3295:     -0.9125:      0.0001:    YES   
*:          21273:C1CN[CH](C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                                 :      3.8622:      7.0960:      8.1162:     -1.0202:      0.0001:    YES   
*:          21276:CCCNC1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                                                                  :      5.5222:     11.0770:      9.9515:      1.1255:      0.0001:    YES   
*:          21278:O=C1CCCC[CH]1NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                                  :      3.2713:      8.2480:      7.4630:      0.7850:      0.0001:    YES   
*:          21279:O=CNC(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                      :      3.9099:      9.4130:      8.1690:      1.2440:      0.0000:    YES   
*:          21289:CN(C)C1=CC=C(CC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      4.2092:      7.9000:      8.4999:     -0.5999:      0.0000:    YES   
*:          21291:CC(C)[CH](C1=CC=CC=N1)C(=O)C2=CC=CC=C2                                                                                                                                                                                               :      2.0538:      8.6140:      6.1171:      2.4969:      0.0001:    YES   
*:          21302:CN1C(=O)CC[C]2(CC=C(O)C=C12)C3=CC=CC=C3                                                                                                                                                                                              :      6.5034:     11.7520:     11.0363:      0.7157:      0.0001:    YES   
*:          21303:CCOC(=O)[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                :      5.0002:      7.6720:      9.3744:     -1.7024:      0.0001:    YES   
*:          21306:CC(C)(O)C(=NO)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                               :      6.0338:     11.6290:     10.5170:      1.1120:      0.0001:    YES   
*:          21307:CN(C)C1=CC=C(C=C1)C(=O)[CH](O)C2=CC=CC=C2                                                                                                                                                                                            :      6.8333:      8.7080:     11.4009:     -2.6929:      0.0001:    YES   
*:          21319:NC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                               :      5.6803:     10.7030:     10.1263:      0.5767:      0.0001:    YES   
*:          21329:N[CH]([CH](O)C1=CC=CC(=C1)OCC2=CC=CC=C2)C(O)=O                                                                                                                                                                                       :      9.4559:     16.6780:     14.3003:      2.3777:      0.0001:    YES   
*:          21332:COC1=C(NOC(=O)CCOC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                                 :      5.8579:     10.0740:     10.3227:     -0.2487:      0.0001:    YES   
*:          21334:OC(=O)[CH](CC1=CC=CC=C1)NS(=O)(=O)CC2=CC=CC=C2                                                                                                                                                                                       :      5.5205:     11.2250:      9.9496:      1.2754:      0.0001:    YES   
*:          21338:CN(C)C1=CC2=C(C=C1)C=C3C=C(C)C(=CC3=N2)N                                                                                                                                                                                             :      6.5227:     12.3800:     11.0576:      1.3224:      0.0001:    YES   
*:          21339:CN(C)C1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                            :      8.2109:     12.0510:     12.9239:     -0.8729:      0.0001:    YES   
*:          21342:CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2NC(C)=O                                                                                                                                                                                            :      8.2090:     14.6860:     12.9218:      1.7642:      0.0001:    YES   
*:          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   
*:          21359:CN1C(=O)N(C)C2=C(N=C(CCNC(=O)C3=CC=CC=C3)N2)C1=O                                                                                                                                                                                     :     14.0185:     18.7900:     19.3444:     -0.5544:      0.0001:    YES   
*:          21362:CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=CC=C2[N+]([O-])=O)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                             :     13.5542:     17.5230:     18.8311:     -1.3081:      0.0001:    YES   
*:          21366:C1CN[CH]([CH](N1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.5130:     10.8450:      9.9414:      0.9036:      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   
*:          21372:C[CH](NC1=CC=CC=C1)C=CNC2=CC=CC=C2                                                                                                                                                                                                   :      6.1656:      9.0630:     10.6628:     -1.5998:      0.0001:    YES   
*:          21377:CN(C)C1=CC=C(C=C1)N=C2C=C(C)C(=O)C(=C2)C                                                                                                                                                                                             :      5.5884:      8.1390:     10.0246:     -1.8856:      0.0001:    YES   
*:          21379:CN(C)C1=CC=C(C=C1)N=C2C=C(C)C(=O)C=C2C                                                                                                                                                                                               :      5.7034:      8.1390:     10.1518:     -2.0128:      0.0001:    YES   
*:          21381:CN(C)CCN1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                  :      7.3102:      8.8510:     11.9282:     -3.0772:      0.0001:    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   
*:          21391:CC(C)C[CH](NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(O)=O                                                                                                                                                                                        :      8.4263:     15.5440:     13.1621:      2.3819:      0.0001:    YES   
*:          21395:COC1=CC=C(C=C1)N=NC2=CC(=C(OC)C(=C2)OC)OC                                                                                                                                                                                            :      8.5276:      9.7450:     13.2740:     -3.5290:      0.0001:    YES   
*:          21403:[N-]=[N+]=NCCN(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                             :      4.8457:      9.1190:      9.2036:     -0.0846:      0.0001:    YES   
*:          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   
*:          21409:CN1C(=O)N(C)C2=C(N(C)C(=N2)CCC3=CC=CC=C3)C1=O                                                                                                                                                                                        :      9.8705:     11.3740:     14.7586:     -3.3846:      0.0001:    YES   
*:          21412:CN1C(=O)N(C)C2=C(N(CCO)C(=N2)CC3=CC=CC=C3)C1=O                                                                                                                                                                                       :     11.4358:     15.8100:     16.4892:     -0.6792:      0.0001:    YES   
*:          21414:CC1=CC=CC(=N1)NC(=O)OCCOC(=O)NC2=NC(=CC=C2)C                                                                                                                                                                                         :     12.2914:     16.5470:     17.4350:     -0.8880:      0.0001:    YES   
*:          21415:CCOC1=C(OCC)C=C(C=C1)C=NNC2=CC=C(C=N2)[N+]([O-])=O                                                                                                                                                                                   :      7.4474:     13.8830:     12.0798:      1.8032:      0.0001:    YES   
*:          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   
*:          21432:CC(C)(C)C1=CC=C(OC2=CC=CC=C2)C=C1                                                                                                                                                                                                    :      2.0776:      3.5170:      6.1434:     -2.6264:      0.0000:    YES   
*:          21435:C[CH](O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      2.9078:      7.3860:      7.0612:      0.3248:      0.0000:    YES   
*:          21437:CC(=C)C[C](C)(O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                  :      3.0247:      7.1140:      7.1904:     -0.0764:      0.0001:    YES   
*:          21443:CCCC(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                                                   :      5.5279:     10.9140:      9.9578:      0.9562:      0.0000:    YES   
*:          21449:O=C(CC1=CC=CC=C1)OC[CH]2C[CH]3C[CH]2C=C3                                                                                                                                                                                             :      3.2745:      4.7540:      7.4666:     -2.7126:      0.0001:    YES   
*:          21456:C(COC1=CC=CC=C1)OCCOC2=CC=CC=C2                                                                                                                                                                                                      :      3.3101:      7.5450:      7.5060:      0.0390:      0.0000:    YES   
*:          21466:COC1=CC=C(C=C1)C(=O)CC(=O)[CH]2CCCCC2=O                                                                                                                                                                                              :      3.5415:     12.5670:      7.7617:      4.8053:      0.0000:    YES   
*:          21475:C(CCSC1=CC=CC=C1)CSC2=CC=CC=C2                                                                                                                                                                                                       :      2.6525:      6.1060:      6.7789:     -0.6729:      0.0001:    YES   
*:          21476:CC1=CC=C(SCCSC2=CC=C(C)C=C2)C=C1                                                                                                                                                                                                     :      1.9667:      6.2670:      6.0207:      0.2463:      0.0001:    YES   
*:          21497:CC(C)(C)C1=CC(=CC=C1O)NC2=CC=CC=C2                                                                                                                                                                                                   :      4.8711:      9.5500:      9.2316:      0.3184:      0.0000:    YES   
*:          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   
*:          21506:CN(CC1=CC=CC=C1)[CH](CO)C2=CC=CC=C2                                                                                                                                                                                                  :      4.6530:     10.9360:      8.9905:      1.9455:      0.0001:    YES   
*:          21507:OCCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.7364:     11.1560:      7.9772:      3.1788:      0.0000:    YES   
*:          21514:C[CH]1CCCN(C1)C2=C(O)C=CC3=C2C=CC=C3                                                                                                                                                                                                 :      6.2669:      8.9240:     10.7748:     -1.8508:      0.0001:    YES   
*:          21516:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCN                                                                                                                                                                                                    :      5.0318:      9.6400:      9.4093:      0.2307:      0.0000:    YES   
*:          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   
*:          21524:CCN[CH](CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                                               :      7.9371:     14.6840:     12.6213:      2.0627:      0.0001:    YES   
*:          21529:CCOC1=C(O)C=CC(=C1)C[CH](N)C2=CC=CC=C2                                                                                                                                                                                               :      5.7087:     12.2710:     10.1577:      2.1133:      0.0000:    YES   
*:          21530:COC1=C(OC)C=C(C[CH](N)C2=CC=CC=C2)C=C1                                                                                                                                                                                               :      4.5389:      9.6400:      8.8644:      0.7756:      0.0000:    YES   
*:          21531:CCOC1=CC=C(NC2=CC=C(OCC)C=C2)C=C1                                                                                                                                                                                                    :      5.1011:      8.1880:      9.4859:     -1.2979:      0.0000:    YES   
*:          21533:CCOC(=O)C1=CC=C(C=C1)N=C[CH]2CCCCC2=O                                                                                                                                                                                                :      3.5161:      8.0170:      7.7336:      0.2834:      0.0000:    YES   
*:          21539:CCN(CC1=CC=C(C=C1)S(O)(=O)=O)C2=CC=CC(=C2)C                                                                                                                                                                                          :      8.7298:     11.3250:     13.4976:     -2.1726:      0.0001:    YES   
*:          21540:COC(=O)CC[C]1(CCC(=O)N(C)C1=O)C2=CC=CC=C2                                                                                                                                                                                            :      5.9439:     10.6020:     10.4177:      0.1843:      0.0001:    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   
*:          21550:CC1=CC(=C(C=C1)C(C)=NNS(=O)(=O)C2=CC=C(N)C=C2)C                                                                                                                                                                                      :      6.6945:     10.2830:     11.2475:     -0.9645:      0.0001:    YES   
*:          21552:CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(O)(=O)=O                                                                                                                                                                                       :     10.1160:     12.7170:     15.0301:     -2.3131:      0.0001:    YES   
*:          21554:CC1=CC(=C(N=NC2=C(C)C=C(N)C(=C2)C)C(=C1)C)S(O)(=O)=O                                                                                                                                                                                 :      9.8364:     14.4440:     14.7210:     -0.2770:      0.0001:    YES   
*:          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   
*:          21564:OCCN(CCO)C1=C2N=CN(CC3=CC=CC=C3)C2=NC=N1                                                                                                                                                                                             :     11.0093:     16.8930:     16.0176:      0.8754:      0.0001:    YES   
*:          21566:CCCCNC1=C2N=CNC2=NC(=N1)SCC3=CC=CC=C3                                                                                                                                                                                                :     10.3218:     13.4810:     15.2576:     -1.7766:      0.0001:    YES   
*:          21568:CCCCN1C=NC2=C1N=C(N)N=C2SCC3=CC=CC=C3                                                                                                                                                                                                :      8.5319:      8.9430:     13.2788:     -4.3358:      0.0001:    YES   
*:          21569:CCCN1C=NC2=C1N=C(N)N=C2SCCC3=CC=CC=C3                                                                                                                                                                                                :      8.5319:      8.9430:     13.2788:     -4.3358:      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   
*:          21577:CN(C)C1=CC=C(C=C1)C=CC2=[N+](C)C=CC=C2                                                                                                                                                                                               :      9.8804:     13.2600:     14.7696:     -1.5096:      0.0000:    YES   
*:          21580:C1CCC(CC1)N2CC3=C(C2)C4=C(N3)C=CC=C4                                                                                                                                                                                                 :      5.1422:      9.4910:      9.5313:     -0.0403:      0.0001:    YES   
*:          21585:CC(C)(C)C1=CC=C(C=C1)C(=O)C[N+]2=CC=NC=C2                                                                                                                                                                                            :      9.5840:     13.6700:     14.4419:     -0.7719:      0.0001:    YES   
*:          21589:CC(=O)CC(C)=NC1=CC=CC(=C1)N=C(C)CC(C)=O                                                                                                                                                                                              :      3.6548:      9.4110:      7.8870:      1.5240:      0.0000:    YES   
*:          21597:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(N)C=CC=C2                                                                                                                                                                                        :      7.9959:      9.6720:     12.6862:     -3.0142:      0.0001:    YES   
*:          21598:CCOC(=O)CCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                  :      7.5044:     12.7540:     12.1428:      0.6112:      0.0001:    YES   
*:          21600:CC[CH](C)C1(CCC2=CC=CC=C2)C(=O)NC(=O)NC1=O                                                                                                                                                                                           :      7.9875:     13.2900:     12.6770:      0.6130:      0.0001:    YES   
*:          21604:CC(=O)NCCSC(=O)C1=C(C=CC=C1)C(=O)SCCNC(C)=O                                                                                                                                                                                          :     10.5992:     17.0560:     15.5642:      1.4918:      0.0001:    YES   
*:          21613:C1CCN(C1)C2=C(N=C3C=CC=CC3=N2)N4CCCC4                                                                                                                                                                                                :      8.3220:     10.3620:     13.0467:     -2.6847:      0.0001:    YES   
*:          21617:CCC(=O)NC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)NC(=O)CC                                                                                                                                                                                     :     14.8396:     19.2610:     20.2522:     -0.9912:      0.0001:    YES   
*:          21622:CC(C=CC1=CC=C(O1)[N+]([O-])=O)=NN2C[CH](CN3CCOCC3)OC2=O                                                                                                                                                                              :     11.8787:     15.8480:     16.9788:     -1.1308:      0.0001:    YES   
*:          21623:CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=C(N)N(C=N2)[CH]3O[CH](CO)[CH](O)[CH]3O                                                                                                                                                               :     18.8377:     24.9320:     24.6722:      0.2598:      0.0002:    YES   
*:          21626:NC1=NC(=C2N=C(C(=NC2=N1)N)C3=CC=C(C=C3)N(CCO)CCO)N                                                                                                                                                                                   :     16.4456:     25.1580:     22.0277:      3.1303:      0.0001:    YES   
*:          21629:CC1=CC2=C(CCCC2(C)C)C3=C1C(=O)CC3                                                                                                                                                                                                    :      2.0390:      5.0560:      6.1007:     -1.0447:      0.0000:    YES   
*:          21645:CCOC(=O)C[CH](CC1=CC2=C(OCO2)C=C1)C(=O)OCC                                                                                                                                                                                           :      7.0076:      9.9140:     11.5937:     -1.6797:      0.0001:    YES   
*:          21646:CCC(=O)OC(OC(=O)CC)C1=CC=C(OC(=O)CC)C=C1                                                                                                                                                                                             :      7.2359:      9.0230:     11.8460:     -2.8230:      0.0000:    YES   
*:          21652:C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                   :      7.1978:     14.7640:     11.8039:      2.9601:      0.0000:    YES   
*:          21654:CCN(CC)C[CH](O)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                                 :      5.0099:     10.6090:      9.3851:      1.2239:      0.0000:    YES   
*:          21660:O=C(CCN1CCCCC1)C=CC2=CC=CC=C2                                                                                                                                                                                                        :      2.1549:      9.1000:      6.2288:      2.8712:      0.0000:    YES   
*:          21661:COC1=C(C[CH](C)N(C)CC2=CC=CS2)C=CC=C1                                                                                                                                                                                                :      2.9871:      7.8700:      7.1489:      0.7211:      0.0001:    YES   
*:          21666:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C#N                                                                                                                                                                      :     13.5051:     13.3190:     18.7768:     -5.4578:      0.0001:    YES   
*:          21668:CCCC[CH](CC)CN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                :      3.5055:      6.7880:      7.7220:     -0.9340:      0.0000:    YES   
*:          21670:CCN(CC)CCCOC(=O)C1=CC2=CC=CC=C2S1                                                                                                                                                                                                    :      4.5580:      8.5470:      8.8855:     -0.3385:      0.0001:    YES   
*:          21671:CCN(CC)CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                                    :      5.3460:      9.0600:      9.7567:     -0.6967:      0.0001:    YES   
*:          21678:COC(=O)C1=CC(=CC(=C1)OC(C)=O)CN2CCCCC2                                                                                                                                                                                               :      6.5942:      9.6270:     11.1366:     -1.5096:      0.0000:    YES   
*:          21683:CCOC(=O)C(CC1=CC(=CC=C1)NC(C)=O)C(=O)OCC                                                                                                                                                                                             :      7.8404:     13.0440:     12.5143:      0.5297:      0.0000:    YES   
*:          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   
*:          21693:C[CH]1CCCCN1CCCOC2=C(C=CC(=C2)[N+]([O-])=O)C#N                                                                                                                                                                                       :      5.8719:     10.8390:     10.3381:      0.5009:      0.0001:    YES   
*:          21703:CCCCOC1=NC2=C(C=CC=C2)N=C1OCCCC                                                                                                                                                                                                      :      3.9158:      6.3430:      8.1755:     -1.8325:      0.0000:    YES   
*:          21704:CCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(N)C=C2)C=C1                                                                                                                                                                                         :     12.3240:     17.6350:     17.4711:      0.1639:      0.0001:    YES   
*:          21717:CCCC(=O)N[CH](C)C(=O)NC1=C(C=CC=C1)C(=O)OCC                                                                                                                                                                                          :      9.2067:     11.8860:     14.0248:     -2.1388:      0.0000:    YES   
*:          21723:CCOC(=O)CNC(=O)CC[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O                                                                                                                                                                                :     11.0484:     17.2490:     16.0609:      1.1881:      0.0001:    YES   
*:          21726:CCN(CC)CCCCNC(=O)C1=NOC2=C1C=CC(=C2)[N+]([O-])=O                                                                                                                                                                                     :      9.6352:     16.3950:     14.4985:      1.8965:      0.0001:    YES   
*:          21730:C[CH]1CCC(C)(C)C2=C1C=C(C(C)=O)C(=C2)C                                                                                                                                                                                               :      0.9683:      4.6200:      4.9170:     -0.2970:      0.0000:    YES   
*:          21731:CC1=CC2=C(C=C1C=O)C(C)(C)CCC2(C)C                                                                                                                                                                                                    :      1.2562:      4.3610:      5.2353:     -0.8743:      0.0000:    YES   
*:          21740:O=C(CCC1CCCCC1)OCC2=CC=CC=C2                                                                                                                                                                                                         :      1.4591:      4.3430:      5.4595:     -1.1165:      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   
*:          21751:CCOC(=O)[CH](CCC(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                                                :      1.9010:      6.8930:      5.9481:      0.9449:      0.0000:    YES   
*:          21754:CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC                                                                                                                                                                                                    :      4.0877:      5.9140:      8.3656:     -2.4516:      0.0000:    YES   
*:          21761:CCCCCCCC(=O)OCC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                     :      4.8399:      7.0450:      9.1971:     -2.1521:      0.0000:    YES   
*:          21763:CCC(=O)OC(OC(=O)CC)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                :      4.8587:      6.9360:      9.2179:     -2.2819:      0.0000:    YES   
*:          21768:CCOCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOCC                                                                                                                                                                                                  :      5.1813:     10.0210:      9.5745:      0.4465:      0.0000:    YES   
*:          21769:CC(C)(C)OOC(=O)C1=C(C=CC=C1)C(=O)OOC(C)(C)C                                                                                                                                                                                          :      3.0895:      5.1050:      7.2620:     -2.1570:      0.0001:    YES   
*:          21770:CO[CH]1O[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH]3OC(C)(C)O[CH]13                                                                                                                                                                          :      7.5297:     14.1970:     12.1709:      2.0261:      0.0001:    YES   
*:          21771:C=CCNC1(CCCCC1)CC2=CC=CC=C2                                                                                                                                                                                                          :      2.7584:      5.3710:      6.8960:     -1.5250:      0.0000:    YES   
*:          21775:CC(C)(CCC(=O)N1CCSCC1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.4994:     10.0740:      7.7152:      2.3588:      0.0001:    YES   
*:          21782:CCC(=O)C1(CCN(C)CC1)C2=CC=CC(=C2)OC                                                                                                                                                                                                  :      5.3155:      9.7930:      9.7230:      0.0700:      0.0000:    YES   
*:          21783:CCCCNC[CH]1COC2=C(C=CC(=C2C)C)C1=O                                                                                                                                                                                                   :      3.9940:      9.6600:      8.2620:      1.3980:      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   
*:          21788:CCCC1=CC(=C(OCC=C)C(=C1)C(N)=O)CCC                                                                                                                                                                                                   :      4.6650:      9.1860:      9.0038:      0.1822:      0.0000:    YES   
*:          21805:CCOC(=O)C1=C(OCCCN2CCOCC2)C=CC=C1                                                                                                                                                                                                    :      5.6974:     10.7880:     10.1451:      0.6429:      0.0000:    YES   
*:          21812:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCN                                                                                                                                                                                                      :      6.1904:     13.8730:     10.6902:      3.1828:      0.0000:    YES   
*:          21815:CCCCNCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                      :      8.5633:     13.6540:     13.3135:      0.3405:      0.0001:    YES   
*:          21816:CC[CH](C)NCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                 :      8.0011:     13.6540:     12.6919:      0.9621:      0.0001:    YES   
*:          21819:CC1=C(C=CC=C1)N2CCN(CCOCCC#N)CC2                                                                                                                                                                                                     :      7.0356:     12.6290:     11.6246:      1.0044:      0.0001:    YES   
*:          21829:CCC1=CC2=C(C=C1)[CH](C)CC[C]2(C)CC                                                                                                                                                                                                   :     -0.2121:      1.6350:      3.6120:     -1.9770:      0.0000:    YES   
*:          21840:CC[CH](N1CCOCC1)C(=O)NC2=C(C)C=CC=C2C                                                                                                                                                                                                :      5.8285:     12.0470:     10.2901:      1.7569:      0.0001:    YES   
*:          21848:CCCCNCC(=O)NC1=CC=C(C=C1)C(=O)OC(C)C                                                                                                                                                                                                 :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          21853:CCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                                 :      8.8122:     12.1310:     13.5887:     -1.4577:      0.0000:    YES   
*:          21854:CCNCCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                                 :      8.8122:     13.4320:     13.5887:     -0.1567:      0.0000:    YES   
*:          21863:CCOC(=O)[CH](CS(=O)(=O)N(CC)CC)NC(=O)C1=CC=CC=C1                                                                                                                                                                                     :      9.8550:     13.0030:     14.7416:     -1.7386:      0.0001:    YES   
*:          21866:CCCC1=C(OCC=C)C(=CC(=C1)C)CCC                                                                                                                                                                                                        :      1.2193:      2.7570:      5.1945:     -2.4375:      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   
*:          21882:COC1=CC2=C(C=C1OC)C(C)(C)CCC2(C)C                                                                                                                                                                                                    :      1.3583:      4.2560:      5.3481:     -1.0921:      0.0000:    YES   
*:          21883:COC1=CC(=C2C(=C1)C(C)(C)CCC2(C)C)OC                                                                                                                                                                                                  :      2.4811:      4.2560:      6.5894:     -2.3334:      0.0000:    YES   
*:          21889:CCCCCCCC(=O)OCCC1=CC=CC=C1                                                                                                                                                                                                           :      1.6946:      3.9870:      5.7200:     -1.7330:      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   
*:          21901:C[CH]1CC(C)(C)O[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                            :      3.7883:      4.9630:      8.0346:     -3.0716:      0.0001:    YES   
*:          21906:CC[CH](C)C1=CC=C(OC[CH](C)OC(=O)CC)C=C1                                                                                                                                                                                              :      2.8082:      5.3390:      6.9511:     -1.6121:      0.0000:    YES   
*:          21922:CCCCOCCOCCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                         :      1.9003:      8.0970:      5.9473:      2.1497:      0.0000:    YES   
*:          21929:CCS[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                                                                                        :      9.0604:     16.1700:     13.8630:      2.3070:      0.0001:    YES   
*:          21931:CN(CCC1CCCCC1)CC2=CC=CC=C2                                                                                                                                                                                                           :      2.0083:      5.0250:      6.0668:     -1.0418:      0.0000:    YES   
*:          21935:CCCCN(CCCC)C(=O)C1=C(C)C=CC=C1                                                                                                                                                                                                       :      2.5598:      7.1900:      6.6765:      0.5135:      0.0000:    YES   
*:          21936:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)C                                                                                                                                                                                                       :      3.1573:      7.1900:      7.3369:     -0.1469:      0.0000:    YES   
*:          21939:CCCN(CCC)C(=O)C1=CC=C(C=C1)C(C)C                                                                                                                                                                                                     :      3.0117:      7.1900:      7.1760:      0.0140:      0.0000:    YES   
*:          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   
*:          21945:CCN(CC)CCOCC1=CC2=C(CCC2)C=C1                                                                                                                                                                                                        :      2.6980:      7.2400:      6.8292:      0.4108:      0.0000:    YES   
*:          21949:CCCCCCCCCCOC(=O)C1=CC=CC=N1                                                                                                                                                                                                          :      0.9695:      6.2350:      4.9183:      1.3167:      0.0000:    YES   
*:          21953:CCN(CC)CCOC(=O)C1=C(C)C=C(C)C=C1C                                                                                                                                                                                                    :      3.4967:      7.2670:      7.7123:     -0.4453:      0.0000:    YES   
*:          21954:CCCCCN1CCC2=C(C1)C=C(OC)C(=C2)OC                                                                                                                                                                                                     :      4.9463:      7.8070:      9.3148:     -1.5078:      0.0000:    YES   
*:          21956:CC[N+]1(CCCCC1)CC(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                                 :      8.8562:     16.2460:     13.6373:      2.6087:      0.0000:    YES   
*:          21959:CCN(CC)CCC(=O)C1=CC(=C(OC)C(=C1)OC)OC                                                                                                                                                                                                :      7.8235:     11.6270:     12.4956:     -0.8686:      0.0000:    YES   
*:          21965:C[CH]1CCCCN1CCCNC(=O)C2=CC=C(N)C=C2                                                                                                                                                                                                  :      7.5579:     14.6860:     12.2021:      2.4839:      0.0001:    YES   
*:          21969:CC(C)C1=CC(=C(C)C(=C1)C(C)C)C(C)C                                                                                                                                                                                                    :     -0.8006:      1.3600:      2.9614:     -1.6014:      0.0000:    YES   
*:          21970:CN(CCC1CCCCC1)CCC2=CC=CC=N2                                                                                                                                                                                                          :      2.2620:      7.7850:      6.3472:      1.4378:      0.0000:    YES   
*:          21990:CCCCOC1=C(N)C=C(C=C1)C(=O)OCCNC(C)C                                                                                                                                                                                                  :      7.7148:     12.0470:     12.3754:     -0.3284:      0.0000:    YES   
*:          21991:CCOC[CH](CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                               :      6.7007:     12.5320:     11.2544:      1.2776:      0.0000:    YES   
*:          21995:CCCCSCN1CCN(CC1)C2=C(C)C=CC=C2                                                                                                                                                                                                       :      4.9759:      6.4950:      9.3476:     -2.8526:      0.0001:    YES   
*:          21997:CCCNCC(=O)NC1=C(NC(=O)CNCCC)C=CC=C1                                                                                                                                                                                                  :     12.2554:     15.1510:     17.3952:     -2.2442:      0.0001:    YES   
*:          22004:CC1=CC(=C(O)C(=C1)C)C(C)(C)CC(C)(C)C                                                                                                                                                                                                 :      2.0267:      5.2610:      6.0871:     -0.8261:      0.0000:    YES   
*:          22005:CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                                 :      2.0267:      5.2610:      6.0871:     -0.8261:      0.0000:    YES   
*:          22006:CC(=O)[CH]1CC2=C(CCCC2(C)C)CC1(C)C                                                                                                                                                                                                   :      0.4190:      3.3280:      4.3097:     -0.9817:      0.0000:    YES   
*:          22011:CCOC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                                :      2.6170:      6.5330:      6.7397:     -0.2067:      0.0000:    YES   
*:          22013:C[CH](CCC1=C(C)CC[C]1(C)C(C)=C)OC(C)=O                                                                                                                                                                                               :      0.5798:      2.4800:      4.4874:     -2.0074:      0.0000:    YES   
*:          22015:CCCCOC(CC1=CC=CC=C1)OCCCC                                                                                                                                                                                                            :      1.4731:      4.5270:      5.4751:     -0.9481:      0.0000:    YES   
*:          22017:C=CCOC(=O)CCCCCCCCC(=O)OCC=C                                                                                                                                                                                                         :      3.0099:      5.2810:      7.1741:     -1.8931:      0.0000:    YES   
*:          22020:OC(=O)CCCCC1CCC(CC1)C(=O)CCCC(O)=O                                                                                                                                                                                                   :      4.5065:     13.5640:      8.8286:      4.7354:      0.0000:    YES   
*:          22028:CC(C)C1=CC(=C(O)C(=C1)CN(C)C)C(C)(C)C                                                                                                                                                                                                :      4.4014:      8.8120:      8.7124:      0.0996:      0.0000:    YES   
*:          22029:CCN(CC)CCOC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                                      :      2.3669:      6.1000:      6.4632:     -0.3632:      0.0000:    YES   
*:          22030:CCCCC[CH](C)NC[CH](O)CC1=CC=CC=C1                                                                                                                                                                                                    :      3.5600:      9.3240:      7.7822:      1.5418:      0.0000:    YES   
*:          22031:CC(C)CNC[CH](O)CCCCC1=CC=CC=C1                                                                                                                                                                                                       :      4.0637:      9.3240:      8.3391:      0.9849:      0.0000:    YES   
*:          22034:CCN(CC)CC[CH](C)[CH](CC1=CC=CS1)OC(C)=O                                                                                                                                                                                              :      4.2580:      7.5580:      8.5539:     -0.9959:      0.0001:    YES   
*:          22039:CCCCCCCCCCCSC1=CC=CC=N1                                                                                                                                                                                                              :      0.1596:      3.8660:      4.0229:     -0.1569:      0.0000:    YES   
*:          22048:CN(C)CC1=C(O)C(=CC(=C1)C(C)(C)C)CN(C)C                                                                                                                                                                                               :      6.9488:     12.3630:     11.5286:      0.8344:      0.0000:    YES   
*:          22049:CCN(CC)CC1=C(O)C=C(CN(CC)CC)C(=C1)O                                                                                                                                                                                                  :      8.5439:     16.2650:     13.2921:      2.9729:      0.0000:    YES   
*:          22055:OCCN(CCO)CC1=C(O)C=C(CN(CCO)CCO)C(=C1)O                                                                                                                                                                                              :     14.0030:     25.0130:     19.3273:      5.6857:      0.0000:    YES   
*:          22064:CC[CH](C)OC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                                     :      0.5358:      2.5690:      4.4389:     -1.8699:      0.0000:    YES   
*:          22065:CCCC(=O)O[CH]1CCCC[CH]1C2CCCCC2                                                                                                                                                                                                      :      1.3688:      2.8660:      5.3597:     -2.4937:      0.0000:    YES   
*:          22066:CCCC(=O)OC1CCC(CC1)C2CCCCC2                                                                                                                                                                                                          :      1.5355:      2.8660:      5.5440:     -2.6780:      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   
*:          22070:CC(C)(C)CC1=CO[C](CC1)(CC(C)(C)C)C=O                                                                                                                                                                                                 :      0.7242:      3.1620:      4.6471:     -1.4851:      0.0000:    YES   
*:          22073:COC(=O)CCCC1CCC(CCCC(=O)OC)CC1                                                                                                                                                                                                       :      2.3870:      5.3820:      6.4854:     -1.1034:      0.0000:    YES   
*:          22077:CCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)OC(C)C                                                                                                                                                                                            :      7.9441:      8.0020:     12.6290:     -4.6270:      0.0000:    YES   
*:          22082:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2                                                                                                                                                                                                      :      3.3830:      6.4180:      7.5865:     -1.1685:      0.0000:    YES   
*:          22091:CCN(CC)CCC[CH](C)NC1=NC(=CC(=N1)C)COC                                                                                                                                                                                                :      6.2941:      9.5070:     10.8048:     -1.2978:      0.0001:    YES   
*:          22092:O=C(NCCCCCCCCCCNC(=O)N1CC1)N2CC2                                                                                                                                                                                                     :      9.0998:     18.4980:     13.9066:      4.5914:      0.0001:    YES   
*:          22098:CC(C)C(O)(C#CC(O)(C(C)C)C(C)C)C(C)C                                                                                                                                                                                                  :      3.1387:      6.3660:      7.3164:     -0.9504:      0.0001:    YES   
*:          22105:O=C1CCCCCCCCCCCCCCCO1                                                                                                                                                                                                                :     -1.0580:      2.5110:      2.6768:     -0.1658:      0.0000:    YES   
*:          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   
*:          22119:CCCCCC(=O)OCCCCOC(=O)CCCCC                                                                                                                                                                                                           :      2.4514:      5.0260:      6.5566:     -1.5306:      0.0000:    YES   
*:          22129:CCCCCCCCCCCC1=N[C](C)(CO)CO1                                                                                                                                                                                                         :      1.2316:      7.4390:      5.2081:      2.2309:      0.0000:    YES   
*:          22130:OC(=O)CCCCCCCCCC[CH]1CCCCN1                                                                                                                                                                                                          :      1.6328:      8.6640:      5.6517:      3.0123:      0.0000:    YES   
*:          22145:C[CH](CN1CCCCC1)SS[CH](C)CN2CCCCC2                                                                                                                                                                                                   :      2.4859:      9.0060:      6.5947:      2.4113:      0.0001:    YES   
*:          22146:CCCCCCC=NNC(=N)C(=N)NN=CCCCCCC                                                                                                                                                                                                       :      6.0481:      9.6990:     10.5328:     -0.8338:      0.0001:    YES   
*:          22149:CCCCCCCC[C](CC)(CCCC)C(O)=O                                                                                                                                                                                                          :      0.5671:      4.5390:      4.4734:      0.0656:      0.0000:    YES   
*:          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   
*:          22159:CCCCCCC[CH]1OCC(C)(C)[CH](O1)C(C)C                                                                                                                                                                                                   :      0.5766:      3.0520:      4.4839:     -1.4319:      0.0000:    YES   
*:          22161:CCCCCCCCC1OCC(CC)(CC)CO1                                                                                                                                                                                                             :     -0.6882:      3.0520:      3.0857:     -0.0337:      0.0000:    YES   
*:          22165:CCCCCCCCCCCC(=O)OC(C)(C)C                                                                                                                                                                                                            :      0.6531:      2.1570:      4.5686:     -2.4116:      0.0000:    YES   
*:          22169:CCCCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                         :     -0.1038:      3.0520:      3.7317:     -0.6797:      0.0000:    YES   
*:          22172:CCCCCCCCCCCCSCCCC(O)=O                                                                                                                                                                                                               :      1.8142:      6.6350:      5.8522:      0.7828:      0.0000:    YES   
*:          22202:CCCCOC(OCCCC)[CH](CC)CCCC                                                                                                                                                                                                            :     -0.1585:      2.6970:      3.6713:     -0.9743:      0.0000:    YES   
*:          22203:CC(C)CCOC(OCCC(C)C)OCCC(C)C                                                                                                                                                                                                          :      1.2554:      4.7520:      5.2344:     -0.4824:      0.0000:    YES   
*:          22212:CCCCCC[CH](C)N[CH](C)CCCCCC                                                                                                                                                                                                          :     -0.4432:      3.0570:      3.3566:     -0.2996:      0.0000:    YES   
*:          22220:C[N+]1(CCCC1)CCC[CH](O)CC[N+]2(C)CCCC2                                                                                                                                                                                               :     13.9919:     22.0670:     19.3150:      2.7520:      0.0000:    YES   
*:          22228:N#CC1=C2C=CC=CC2=C(C#N)C3=C1C=CC=C3                                                                                                                                                                                                  :      6.4809:      8.3200:     11.0114:     -2.6914:      0.0001:    YES   
*:          22235:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                                                                              :      9.2414:     11.3980:     14.0632:     -2.6652:      0.0002:    YES   
*:          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   
*:          22256:O=C(N1[CH](C=CC2=C1C=CC=C2)C#N)C3=CC=CC=C3                                                                                                                                                                                           :      6.0237:     11.5580:     10.5059:      1.0521:      0.0001:    YES   
*:          22259:[O-][N+](=O)C1=CC=CC(=C1)C=CC2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                                    :      5.3671:     10.2050:      9.7800:      0.4250:      0.0001:    YES   
*:          22263:[O-][N+](=O)C1=C(C=CC=C1)C(=O)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                 :      7.6309:     12.3270:     12.2828:      0.0442:      0.0001:    YES   
*:          22265:OC1=CC2=C(C=CC=C2)C=C1C(=O)NC3=CC(=CC=C3)[N+]([O-])=O                                                                                                                                                                                :      7.9463:     13.2100:     12.6314:      0.5786:      0.0001:    YES   
*:          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   
*:          22271:OC(=O)[CH](CC1=CC(=CC=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                         :      9.2110:     14.8510:     14.0296:      0.8214:      0.0001:    YES   
*:          22281:C1=CC=C(C=C1)N2N=NN=C2C3=C4C=CC=CC4=CC=C3                                                                                                                                                                                            :      6.7555:     10.7770:     11.3150:     -0.5380:      0.0001:    YES   
*:          22284:O=C(C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                  :      2.4582:      6.7210:      6.5641:      0.1569:      0.0001:    YES   
*:          22293:CC12C(=O)OC(=O)C(C3=C1C=CC=C3)C4=C2C=CC=C4                                                                                                                                                                                           :      6.4424:      7.3830:     10.9687:     -3.5857:      0.0001:    YES   
*:          22294:O=C1C[CH]2C(=O)C3=C(C=CC=C3)[C]2(O1)C4=CC=CC=C4                                                                                                                                                                                      :      5.1621:      9.3940:      9.5534:     -0.1594:      0.0001:    YES   
*:          22295:O=C1[CH](C2=CC=CC=C2)C(=O)C(=O)[CH]1C3=CC=CC=C3                                                                                                                                                                                      :      4.1545:     12.5420:      8.4395:      4.1025:      0.0001:    YES   
*:          22299:C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2                                                                                                                                                                                                  :      3.4856:      7.8010:      7.6999:      0.1011:      0.0001:    YES   
*:          22300:C1=CC2=C(C=C1)C3=C[N+]4=C(C=CC=C4)C=C3C=C2                                                                                                                                                                                           :      9.7164:     15.3940:     14.5883:      0.8057:      0.0001:    YES   
*:          22301:N#C[CH]1CC2C3=C(C=CC=C3)C1C4=C2C=CC=C4                                                                                                                                                                                               :      4.1029:      7.2030:      8.3824:     -1.1794:      0.0001:    YES   
*:          22305:O=C(C=CC1=CC=CC=C1)C2=CNC3=C2C=CC=C3                                                                                                                                                                                                 :      5.6788:     10.4190:     10.1246:      0.2944:      0.0001:    YES   
*:          22306:OC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2                                                                                                                                                                                                 :      3.3213:     11.7830:      7.5183:      4.2647:      0.0001:    YES   
*:          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   
*:          22311:NC1=C2C=CC=CC2=C(OC(=O)C3=CC=CC=C3)C=C1                                                                                                                                                                                              :      6.8030:      9.3540:     11.3675:     -2.0135:      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   
*:          22329:OC(=O)[CH](CC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                                       :      7.3912:     12.4470:     12.0178:      0.4292:      0.0001:    YES   
*:          22335:CN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=CC=C2                                                                                                                                                                                                :      4.0705:      7.2550:      8.3466:     -1.0916:      0.0001:    YES   
*:          22353:C(C1=CC=CC=C1)C2=CC3=CC=CC=C3C=C2                                                                                                                                                                                                    :      2.0254:      4.3290:      6.0856:     -1.7566:      0.0001:    YES   
*:          22362:O=C(NC1=CC=CC=C1)NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                              :      7.5264:     10.9670:     12.1672:     -1.2002:      0.0001:    YES   
*:          22368:O[CH](CC1=NC2=C(C=CC=C2)C=C1)C3=CC(=CC=C3)[N+]([O-])=O                                                                                                                                                                               :      6.1997:     13.9320:     10.7005:      3.2315:      0.0001:    YES   
*:          22370:[O-][N+](=O)C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                                                :     11.6295:     17.1120:     16.7033:      0.4087:      0.0001:    YES   
*:          22371:O[CH](CC1=NC2=C(C=CC=C2)C=C1)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                               :      6.1126:     13.9320:     10.6042:      3.3278:      0.0001:    YES   
*:          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   
*:          22379:CC1=C(C=CC=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O                                                                                                                                                                                    :     11.1209:     16.1140:     16.1410:     -0.0270:      0.0001:    YES   
*:          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   
*:          22394:O=C1N(CCCN2C(=O)C3=C(C=CC=C3)S2(=O)=O)S(=O)(=O)C4=C1C=CC=C4                                                                                                                                                                          :     12.5418:     12.5580:     17.7119:     -5.1539:      0.0002:    YES   
*:          22396:NC1=CC=C(C=C1)C(=O)NC2=C3C=CC(=CC3=CC(=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                      :     17.8657:     26.0360:     23.5976:      2.4384:      0.0001:    YES   
*:          22397:CC1=C(C=CC(=C1)O)N=NC2=CC3=C(C=C(C=C3C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                      :     16.8442:     22.4440:     22.4683:     -0.0243:      0.0001:    YES   
*:          22399:CC1=C(C=CC=C1)N=NC2=C(O)C(=CC3=C2C=CC(=C3)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                      :     17.1069:     22.4440:     22.7587:     -0.3147:      0.0001:    YES   
*:          22403:O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3                                                                                                                                                                                        :     14.3430:     17.0740:     19.7031:     -2.6291:      0.0003:    YES   
*:          22414:C(OC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3                                                                                                                                                                                                   :      3.8984:      5.6000:      8.1563:     -2.5563:      0.0001:    YES   
*:          22416:O[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                                :      3.6252:      8.7670:      7.8543:      0.9127:      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   
*:          22431:O=C1O[CH](CC2=CC=CC=C2)[CH](C1=O)C3=CC=CC=C3                                                                                                                                                                                         :      4.7531:      8.5750:      9.1012:     -0.5262:      0.0001:    YES   
*:          22432:OC(=O)C1=C(C=CC=C1)C(=O)C2=CC3=C(CCC3)C=C2                                                                                                                                                                                           :      4.7308:     10.5540:      9.0766:      1.4774:      0.0001:    YES   
*:          22433:COC1=CC2=CC3=C(C=CC=C3)C(=C2C=C1)OC(C)=O                                                                                                                                                                                             :      4.9701:      7.4380:      9.3412:     -1.9032:      0.0001:    YES   
*:          22434:O=C(COC(=O)C1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                                :      2.9843:      8.4090:      7.1457:      1.2633:      0.0000:    YES   
*:          22437:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                        :      6.2692:      7.4930:     10.7773:     -3.2843:      0.0001:    YES   
*:          22441:COC(=O)C=C(OC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      5.3805:      7.8100:      9.7949:     -1.9849:      0.0000:    YES   
*:          22443:COC1=CC=C(C=C1)C2=C(O)C(=O)C3=CC(=CC=C3O2)C                                                                                                                                                                                          :      7.2593:      8.5350:     11.8719:     -3.3369:      0.0001:    YES   
*:          22448:COC1=CC=C(C=C1)C2=C(OC)C(=O)C3=C(O)C=C(O)C=C3O2                                                                                                                                                                                      :     10.8167:     13.7190:     15.8047:     -2.0857:      0.0001:    YES   
*:          22449:C1=CC=C(C=C1)C=C[N+]2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                             :      8.7974:     12.4100:     13.5723:     -1.1623:      0.0001:    YES   
*:          22454:CC1=CC=C(NC2=CC3=C(C=CC=C3)C=C2)C=C1                                                                                                                                                                                                 :      4.4385:      6.9470:      8.7534:     -1.8064:      0.0001:    YES   
*:          22456:CC1=C2C=C(CC3=CC=CC=C3)C=CC2=NC(=C1)O                                                                                                                                                                                                :      5.5513:     11.1520:      9.9836:      1.1684:      0.0001:    YES   
*:          22459:CC1=CC=C(C=C1)[CH](O)C2=C3C=CC=CC3=CC=N2                                                                                                                                                                                             :      4.7954:     11.6070:      9.1480:      2.4590:      0.0001:    YES   
*:          22461:O=C(C[N+]1=CC=CC=C1)C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                            :      8.9509:     14.7080:     13.7421:      0.9659:      0.0001:    YES   
*:          22462:O=C(C[N+]1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                              :      8.9775:     14.7080:     13.7715:      0.9365:      0.0001:    YES   
*:          22470:CC1=C(CC(O)=O)C2=C(N1)C=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                           :      7.3007:     12.2100:     11.9176:      0.2924:      0.0001:    YES   
*:          22480:CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                          :      7.2779:      7.6000:     11.8924:     -4.2924:      0.0001:    YES   
*:          22487:CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C3C=CC=CC3=N2)C                                                                                                                                                                                       :      6.9807:     10.3340:     11.5639:     -1.2299:      0.0001:    YES   
*:          22496:COC1=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=CC=C1                                                                                                                                                                                   :     12.8985:     18.5300:     18.1062:      0.4238:      0.0001:    YES   
*:          22498:CCOC(=O)[CH](OC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                             :      6.5560:      9.6070:     11.0943:     -1.4873:      0.0001:    YES   
*:          22505:CN(C1=CC=C(C=C1)C(N)=O)C2=C(O)C3=C(C=CC=C3)N=C2O                                                                                                                                                                                     :     12.7765:     22.9140:     17.9714:      4.9426:      0.0001:    YES   
*:          22506:COC1=CC(=C(OC)C=C1)N=NC2=C(O)N=C3C=CC=CC3=C2O                                                                                                                                                                                        :     11.3284:     19.1480:     16.3705:      2.7775:      0.0001:    YES   
*:          22508:CC(C)N(SC1=NC2=CC=CC=C2S1)SC3=NC4=CC=CC=C4S3                                                                                                                                                                                         :      9.8994:     13.5160:     14.7907:     -1.2747:      0.0003:    YES   
*:          22510:CC1=CC2=C(C)C3=C(C=CC=C3)C(=C2C=C1)C                                                                                                                                                                                                 :      2.2945:      4.1610:      6.3832:     -2.2222:      0.0001:    YES   
*:          22515:CN(C)C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2                                                                                                                                                                                                :      5.6545:      8.3590:     10.0977:     -1.7387:      0.0001:    YES   
*:          22516:C[N+]1=C2C=CC=CC2=C(C=CC3=CC=NC=C3)C=C1                                                                                                                                                                                              :     10.0728:     15.3560:     14.9824:      0.3736:      0.0001:    YES   
*:          22518:C(C=CC=NC1=CC=CC=C1)C=NC2=CC=CC=C2                                                                                                                                                                                                   :      3.6178:      4.2590:      7.8461:     -3.5871:      0.0000:    YES   
*:          22519:CC1=C([CH]2CC3=CC=CC=C3N2)C4=CC=CC=C4N1                                                                                                                                                                                              :      5.6547:     10.5260:     10.0980:      0.4280:      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   
*:          22525:CC(=O)NC1=CC2=C(C=C1)C3=C(NC(C)=O)C=CC=C3C2                                                                                                                                                                                          :      9.0307:     12.4580:     13.8303:     -1.3723:      0.0001:    YES   
*:          22526:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(NC(C)=O)C=C3C2                                                                                                                                                                                          :      9.0307:     12.4580:     13.8303:     -1.3723:      0.0001:    YES   
*:          22531:[O-][N+](=O)C1=CC=C2C(=C1)[CH](N3CCOCC3)C4=C2C=CC=C4                                                                                                                                                                                 :      7.1808:     11.6500:     11.7851:     -0.1351:      0.0001:    YES   
*:          22538:OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(=O)NC3=C4N=CC=CC4=CC=C3                                                                                                                                                                             :     10.5969:     20.2820:     15.5618:      4.7202:      0.0002:    YES   
*:          22539:C[CH]([CH](CC(=O)C1=CC=CC=C1)C2=CC(=CC=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                  :      4.7310:     11.3790:      9.0768:      2.3022:      0.0001:    YES   
*:          22540:CC1=NC(=CC=C1)NC2=C(C)C(=O)N(C2=O)C3=NC(=CC=C3)C                                                                                                                                                                                     :     11.8299:     15.5990:     16.9249:     -1.3259:      0.0001:    YES   
*:          22541:CC(=O)[CH](N=NC1=C(C=C(C)C=C1)[N+]([O-])=O)C(=O)NC2=CC=CC=C2                                                                                                                                                                         :      9.4774:     15.5420:     14.3240:      1.2180:      0.0001:    YES   
*:          22545:O=CC=CC=CC=CC=CC=CC1=CC=CC=C1                                                                                                                                                                                                        :      0.5486:      5.3900:      4.4530:      0.9370:      0.0000:    YES   
*:          22546:O=C1[CH](CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      1.5218:      6.6000:      5.5289:      1.0711:      0.0001:    YES   
*:          22559:C1O[CH](O[CH]1C2=CC=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                             :      4.7066:      6.9750:      9.0498:     -2.0748:      0.0001:    YES   
*:          22569:OC(=O)C[CH](CC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                            :      3.5705:     10.9830:      7.7938:      3.1892:      0.0000:    YES   
*:          22577:COC1=CC(=C(OC)C=C1)C=CC(=O)C2=C(O)C=CC=C2                                                                                                                                                                                            :      6.6273:      9.9750:     11.1732:     -1.1982:      0.0000:    YES   
*:          22578:COC1=C(OC2=CC=C(C=C2)C(C)=O)C=C(C=C1)C(C)=O                                                                                                                                                                                          :      4.5847:     10.6360:      8.9151:      1.7209:      0.0000:    YES   
*:          22579:COC1=CC=CC(=C1OC)C=C(C(O)=O)C2=CC=CC=C2                                                                                                                                                                                              :      5.7620:     11.6930:     10.2166:      1.4764:      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   
*:          22587:CCOC(=O)[CH](C(=O)C1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                   :      6.2755:     12.2800:     10.7843:      1.4957:      0.0001:    YES   
*:          22592:COC1=CC(=CC(=C1OC)OC)C(=O)C2=CC3=C(OCO3)C=C2                                                                                                                                                                                         :      7.6918:     12.3310:     12.3500:     -0.0190:      0.0001:    YES   
*:          22596:CC1=C(C[N+]2=CC=CC=C2)C3=C(C=CC=C3)C=C1                                                                                                                                                                                              :      8.4105:     11.8830:     13.1446:     -1.2616:      0.0001:    YES   
*:          22602:C1CN(CCO1)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                                :      5.1035:      9.2450:      9.4886:     -0.2436:      0.0001:    YES   
*:          22607:O[CH](C[N+]1=CC2=CC=CC=C2C=C1)C3=CC=CC=C3                                                                                                                                                                                            :     10.4522:     16.2400:     15.4018:      0.8382:      0.0001:    YES   
*:          22612:CN([CH]1CCC=C1)C(=O)OC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                             :      6.5450:      8.0810:     11.0822:     -3.0012:      0.0001:    YES   
*:          22614:CCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                                :      6.5045:     10.5530:     11.0375:     -0.4845:      0.0001:    YES   
*:          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   
*:          22626:OC(=O)C1=C(C=CC=C1)C(=O)NCCCC2=CC=CC=C2                                                                                                                                                                                              :      6.2561:     13.8570:     10.7628:      3.0942:      0.0000:    YES   
*:          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   
*:          22632:OC(=O)[CH](CC1=CC=C(O)C=C1)NC(=O)SCC2=CC=CC=C2                                                                                                                                                                                       :      9.2970:     15.6440:     14.1246:      1.5194:      0.0001:    YES   
*:          22634:CC(=O)N[CH](CO)C(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                :      9.2012:     18.8330:     14.0188:      4.8142:      0.0001:    YES   
*:          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   
*:          22654:CCC(=O)NC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      8.0404:     11.6880:     12.7355:     -1.0475:      0.0001:    YES   
*:          22655:CC1=CC=C(C=C1)[CH]([CH](C(N)=O)C2=CC=CC=C2)C(N)=O                                                                                                                                                                                    :      6.8619:     13.5900:     11.4325:      2.1575:      0.0001:    YES   
*:          22671:CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C[CH](NC=O)C(O)=O)C=C2                                                                                                                                                                               :     13.0021:     16.5930:     18.2207:     -1.6277:      0.0001:    YES   
*:          22675:CC1=CC(C)(C)NC(=S)N1C2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                            :      4.5199:      6.0160:      8.8434:     -2.8274:      0.0001:    YES   
*:          22679:COC1=CC=C(C=C1)C=NNC(=S)NN=CC2=CC=C(OC)C=C2                                                                                                                                                                                          :      7.4553:     10.5880:     12.0886:     -1.5006:      0.0001:    YES   
*:          22684:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC4=CC=CC=C4)N=CN=C23                                                                                                                                                                          :     13.9832:     19.5410:     19.3054:      0.2356:      0.0002:    YES   
*:          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   
*:          22690:CCCCN1C=NC2=C(C1=N)C(=NN2C3=CC=CC=C3)CC#N                                                                                                                                                                                            :     10.0786:     16.7520:     14.9887:      1.7633:      0.0001:    YES   
*:          22692:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=C(C=C4)[N+]([O-])=O                                                                                                                                                         :     17.7265:     21.8450:     23.4437:     -1.5987:      0.0003:    YES   
*:          22695:CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C                                                                                                                                                                                                :      2.1418:      5.9750:      6.2144:     -0.2394:      0.0000:    YES   
*:          22699:CCC(C(C)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      1.7961:      6.2450:      5.8322:      0.4128:      0.0000:    YES   
*:          22700:CC[CH](C)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                               :      1.4852:      5.7540:      5.4884:      0.2656:      0.0000:    YES   
*:          22701:CC1=CC(=C([CH](C=O)C2=CC=CC=C2)C(=C1)C)C                                                                                                                                                                                             :      2.0892:      6.2260:      6.1562:      0.0698:      0.0000:    YES   
*:          22702:CC(=O)C1=CC2=C(C)C=C3CCCCC3=C2C=C1                                                                                                                                                                                                   :      2.4874:      6.0000:      6.5964:     -0.5964:      0.0001:    YES   
*:          22706:CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                               :      3.1953:      4.4800:      7.3790:     -2.8990:      0.0000:    YES   
*:          22708:CCOC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                :      2.3067:      5.6970:      6.3967:     -0.6997:      0.0000:    YES   
*:          22714:CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C(O)=O                                                                                                                                                                                             :      3.8199:      7.7260:      8.0695:     -0.3435:      0.0000:    YES   
*:          22716:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)C=CC                                                                                                                                                                                                   :      3.2844:      5.9140:      7.4775:     -1.5635:      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   
*:          22718:CCCOC1=CC=C(OCC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      3.7299:      7.5040:      7.9700:     -0.4660:      0.0000:    YES   
*:          22725:C[CH](COC1=CC=CC=C1)OC(=O)CC2=CC=CC=C2                                                                                                                                                                                               :      3.6993:      6.9670:      7.9362:     -0.9692:      0.0000:    YES   
*:          22728:CO[CH]([CH](OC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      4.6504:      7.7500:      8.9877:     -1.2377:      0.0001:    YES   
*:          22733:CCOC(=O)CCC(=O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                               :      4.8580:      9.6230:      9.2172:      0.4058:      0.0000:    YES   
*:          22735:CCOC(=O)[CH](O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      7.4432:      7.9390:     12.0752:     -4.1362:      0.0001:    YES   
*:          22736:COC1=CC=C(C=C1OC)[CH](CC2=CC=CC=C2)C(O)=O                                                                                                                                                                                            :      5.0305:     10.7800:      9.4079:      1.3721:      0.0001:    YES   
*:          22740:CCC(=O)OC(OC(=O)CC)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                               :      5.8331:      8.2370:     10.2951:     -2.0581:      0.0000:    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   
*:          22746:COC1=CC(=C(C(=O)C2=C(O)C(=CC=C2)OC)C(=C1)OC)OC                                                                                                                                                                                       :      9.9387:     11.5060:     14.8341:     -3.3281:      0.0001:    YES   
*:          22750:C=CCN[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.1066:      6.7240:      7.2809:     -0.5569:      0.0000:    YES   
*:          22755:CN(C)C1=CC=C(C=C[CH](O)C2=CC=CC=C2)C=C1                                                                                                                                                                                              :      5.4224:      9.6930:      9.8411:     -0.1481:      0.0000:    YES   
*:          22757:CCN(CC)C1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                                                               :      4.9522:      9.7670:      9.3213:      0.4457:      0.0001:    YES   
*:          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   
*:          22761:CC(C)CC(=O)NC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      4.1708:      8.9550:      8.4575:      0.4975:      0.0000:    YES   
*:          22762:ON=C(CCC1=CC=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                                     :      2.4607:      7.0480:      6.5668:      0.4812:      0.0001:    YES   
*:          22764:OC1=CC=C(CC[CH]2CCNC3=C2C=CC=C3)C=C1                                                                                                                                                                                                 :      5.1559:     10.3980:      9.5465:      0.8515:      0.0001:    YES   
*:          22768:CCN(CCO)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                  :      4.4731:     11.2720:      8.7916:      2.4804:      0.0001:    YES   
*:          22770:CCC[CH](C(=O)C1=CC=CC=C1)C2=CC(=CC=N2)C                                                                                                                                                                                              :      2.2286:      8.5720:      6.3103:      2.2617:      0.0000:    YES   
*:          22773:CN(C)C[CH](OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                             :      5.5980:      9.7030:     10.0352:     -0.3322:      0.0001:    YES   
*:          22775:CN(C)CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      6.8254:     11.6290:     11.3922:      0.2368:      0.0001:    YES   
*:          22778:OCCN(CCO)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                                 :      5.2361:     12.7080:      9.6352:      3.0728:      0.0001:    YES   
*:          22779:OCCN(CCO)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                                 :      6.2842:     11.2030:     10.7939:      0.4091:      0.0001:    YES   
*:          22782:CC(C)C1=CC(=C(C)C=C1O)N=CC2=CC=C(O)C=C2                                                                                                                                                                                              :      5.5814:     11.6400:     10.0169:      1.6231:      0.0000:    YES   
*:          22791:CNC[CH]1COC(O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      6.5666:     10.3610:     11.1060:     -0.7450:      0.0001:    YES   
*:          22795:CCOC(=O)[CH](CCC1=CC=NC=C1)C2=CC=CC=C2                                                                                                                                                                                               :      3.4877:      8.4560:      7.7022:      0.7538:      0.0001:    YES   
*:          22801:O=C(C=CC=CC1=CC2=C(OCO2)C=C1)N3CCCCC3                                                                                                                                                                                                :      6.0723:     11.7140:     10.5596:      1.1544:      0.0001:    YES   
*:          22805:COC1=CC=C(C=C1)C(=O)[CH](NCCO)C2=CC=CC=C2                                                                                                                                                                                            :      6.3610:     13.9910:     10.8788:      3.1122:      0.0001:    YES   
*:          22808:COC1=C(OC)C(=C(C=C1)C2=CC=C(NC(C)=O)C=C2)OC                                                                                                                                                                                          :      8.2647:     13.0080:     12.9834:      0.0246:      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   
*:          22820:CC(CCC1=CC=CC=N1)(CCC2=CC=CC=N2)C#N                                                                                                                                                                                                  :      3.2984:     11.8510:      7.4929:      4.3581:      0.0001:    YES   
*:          22832:NC1=NC(=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=N1)SCC4=CC=CC=C4                                                                                                                                                                       :     16.4688:     19.4420:     22.0533:     -2.6113:      0.0002:    YES   
*:          22833:CCOC(=O)C1=C(C)C(=C(C)N1)C(C)=NNC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                              :      9.8732:     14.4870:     14.7616:     -0.2746:      0.0001:    YES   
*:          22834:CN1C(=O)N(C)C2=C(N(C)C(=N2)NN=CC3=CC=C(NC(C)=O)C=C3)C1=O                                                                                                                                                                             :     16.3110:     20.5040:     21.8788:     -1.3748:      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   
*:          22858:CCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2                                                                                                                                                                                         :      9.8473:     13.3200:     14.7330:     -1.4130:      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   
*:          22860:CCOC(=O)CCN(CC1=CC=CO1)C(=S)NC2=CC=CC=C2                                                                                                                                                                                             :      6.7414:      9.8480:     11.2994:     -1.4514:      0.0001:    YES   
*:          22885:CN(C)C1=CC=C(C=C1)C=NC2=NC3=C(N2C)C(=O)N(C)C(=O)N3C                                                                                                                                                                                  :     14.7853:     13.9830:     20.1921:     -6.2091:      0.0001:    YES   
*:          22889:CN1C(=O)N(C)C2=C(N(C)C(=N2)CC3=NC4=C(N3C)C(=O)N(C)C(=O)N4C)C1=O                                                                                                                                                                      :     20.5289:     22.8730:     26.5419:     -3.6689:      0.0002:    YES   
*:          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   
*:          22898:COC1=CC=C(CC[C](C)(O)C2=CC=CC=C2)C=C1                                                                                                                                                                                                :      3.2381:      8.6140:      7.4264:      1.1876:      0.0001:    YES   
*:          22905:COC(=O)CCC1=C(CC(=O)OC)C2=C(CC1)C=CC=C2                                                                                                                                                                                              :      4.4843:      7.4100:      8.8040:     -1.3940:      0.0000:    YES   
*:          22912:CCOC(=O)C1=C(C(=O)OCC)C2=CC=C(OC)C(=C2C1)OC                                                                                                                                                                                          :      8.1900:     10.6580:     12.9008:     -2.2428:      0.0000:    YES   
*:          22914:CCOC(=O)C(CC=C)(OC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                           :      7.0772:      8.3690:     11.6705:     -3.3015:      0.0000:    YES   
*:          22916:CC1=CC=C(C=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                                  :      8.0107:     10.7240:     12.7026:     -1.9786:      0.0001:    YES   
*:          22920:CCN(C)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      2.9416:      6.3780:      7.0985:     -0.7205:      0.0000:    YES   
*:          22926:COC1=CC(=CC=C1)[CH](C)CNCC2=CC=CC=C2                                                                                                                                                                                                 :      3.9846:      7.9470:      8.2516:     -0.3046:      0.0001:    YES   
*:          22929:CCN(C[CH](O)C1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                 :      5.3092:     10.8150:      9.7160:      1.0990:      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   
*:          22935:CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                    :      3.4974:      8.4320:      7.7130:      0.7190:      0.0000:    YES   
*:          22943:C[CH](CO)N[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                              :      3.8305:     11.0330:      8.0812:      2.9518:      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   
*:          22950:CC(C)(C)C1=CC(=C(O)C=C1)CNC2=CC=CC=C2                                                                                                                                                                                                :      5.9559:     10.0420:     10.4309:     -0.3889:      0.0001:    YES   
*:          22952:C(CSC1=CC2=C(C=CC=C2)C=C1)CN3CCOCC3                                                                                                                                                                                                  :      5.2474:     10.0370:      9.6477:      0.3893:      0.0001:    YES   
*:          22956:OCCN(CCO)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      5.2355:     12.2510:      9.6345:      2.6165:      0.0000:    YES   
*:          22958:COCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      5.9341:     13.0870:     10.4068:      2.6802:      0.0001:    YES   
*:          22959:CN[CH](CC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                              :      5.8411:      9.2980:     10.3040:     -1.0060:      0.0000:    YES   
*:          22961:CN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                              :      6.3309:      9.2980:     10.8455:     -1.5475:      0.0001:    YES   
*:          22962:COC1=C(OC)C=C(CC[CH](N)C2=CC=CC=C2)C=C1                                                                                                                                                                                              :      4.3929:      9.5160:      8.7030:      0.8130:      0.0000:    YES   
*:          22964:CN(CC1=C(O)C(=CC=C1)C)CC2=C(O)C(=CC=C2)C                                                                                                                                                                                             :      8.3893:     14.5030:     13.1211:      1.3819:      0.0001:    YES   
*:          22972:CC1=CC=C2N=C(C)C=C(NCCCCCC#N)C2=C1                                                                                                                                                                                                   :      5.4441:     12.0770:      9.8651:      2.2119:      0.0001:    YES   
*:          22974:NC(=O)[CH](CNCC1=CC=CC=C1)NCC2=CC=CC=C2                                                                                                                                                                                              :      9.0574:     16.0070:     13.8598:      2.1472:      0.0001:    YES   
*:          22976:COC1=CC(=C2N=CC=CC2=C1)NC(=O)CCN3CCOCC3                                                                                                                                                                                              :      9.1477:     18.6780:     13.9595:      4.7185:      0.0001:    YES   
*:          22983:CC(C)CN1C=NC2=C1N=C(N)N=C2SCCC3=CC=CC=C3                                                                                                                                                                                             :      8.3274:      8.8210:     13.0527:     -4.2317:      0.0001:    YES   
*:          22992:CN[CH](CC1=CC=CC=C1)C2=CC=C(C=C2)N(C)C                                                                                                                                                                                               :      5.2950:      8.6400:      9.7003:     -1.0603:      0.0001:    YES   
*:          22993:CN(C)C1=CC=C(CC2=CC=C(C=C2)N(C)C)C=C1                                                                                                                                                                                                :      4.8644:      6.9170:      9.2242:     -2.3072:      0.0000:    YES   
*:          23002:CCN(CC)CCOC(=O)C1=C2C=CC=CC2=C(N)C=C1                                                                                                                                                                                                :      6.6998:     11.8570:     11.2534:      0.6036:      0.0001:    YES   
*:          23010:C1CCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCOCC4                                                                                                                                                                                              :      8.7663:     12.2930:     13.5379:     -1.2449:      0.0001:    YES   
*:          23014:CC(C)NC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NC(C)C                                                                                                                                                                                         :     11.3163:     14.3270:     16.3570:     -2.0300:      0.0001:    YES   
*:          23016:CCN(CC)CC1=C(OC)C=CC(=C1)NC2=C3N=CNC3=NC=N2                                                                                                                                                                                          :     13.0662:     17.6560:     18.2916:     -0.6356:      0.0001:    YES   
*:          23018:CC1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CC3(C)C                                                                                                                                                                                               :      2.8012:      4.9320:      6.9433:     -2.0113:      0.0001:    YES   
*:          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   
*:          23023:CCC1=C(CC[CH]([CH]1C)C(O)=O)C2=CC=C(OC)C=C2                                                                                                                                                                                          :      4.8357:      8.1930:      9.1925:     -0.9995:      0.0000:    YES   
*:          23024:COC1=CC=C(C=CC(=O)OCC2CCCCC2)C=C1                                                                                                                                                                                                    :      3.2546:      6.2280:      7.4446:     -1.2166:      0.0000:    YES   
*:          23034:CO[CH]1OC[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OS(=O)(=O)C2=CC=C(C)C=C2                                                                                                                                                                     :      9.5069:     15.3480:     14.3567:      0.9913:      0.0001:    YES   
*:          23036:C1CCC(CC1)CC[N+]2=CC=CC3=C2C=CC=C3                                                                                                                                                                                                   :      7.7492:     10.3280:     12.4134:     -2.0854:      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   
*:          23041:COC1=CC=C(C=CC(=O)CCN2CCCCC2)C=C1                                                                                                                                                                                                    :      3.6749:     10.3280:      7.9093:      2.4187:      0.0000:    YES   
*:          23047:COC1=CC=CC(=C1OC)C=CC(=O)CCN2CCCC2                                                                                                                                                                                                   :      4.5113:     11.6800:      8.8339:      2.8461:      0.0000:    YES   
*:          23048:CCCCCCOCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                                   :      4.1465:      8.7190:      8.4306:      0.2884:      0.0000:    YES   
*:          23055:CCOC(=O)C(CC1=C(C)C=CC=C1)(NC(C)=O)C(=O)OCC                                                                                                                                                                                          :      7.7215:     12.2370:     12.3829:     -0.1459:      0.0000:    YES   
*:          23056:CCOC(=O)C(CC1=CC=C(C)C=C1)(NC(C)=O)C(=O)OCC                                                                                                                                                                                          :      7.7215:     12.2370:     12.3829:     -0.1459:      0.0000:    YES   
*:          23059:CCOC(=O)CSCC[CH](NC(=O)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                          :      8.5717:     13.7400:     13.3228:      0.4172:      0.0001:    YES   
*:          23061:CCOC(=O)C(CC)(CCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC                                                                                                                                                                                   :      5.7015:      9.1380:     10.1497:     -1.0117:      0.0001:    YES   
*:          23063:COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1                                                                                                                                                                                                :      6.1323:     12.4530:     10.6260:      1.8270:      0.0001:    YES   
*:          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   
*:          23079:CC(C)N(CCCN1C(=O)C2=C(C=CC=C2)C1=O)C(C)C                                                                                                                                                                                             :      6.3649:     10.2150:     10.8832:     -0.6682:      0.0001:    YES   
*:          23080:CCN(CC)C(=O)C1CCN(CC1)C(=O)C2=CC=CC=C2                                                                                                                                                                                               :      6.8788:     10.6480:     11.4512:     -0.8032:      0.0001:    YES   
*:          23087:C[CH]1CCCCCN1CCCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                                                      :      4.2989:      9.6620:      8.5991:      1.0629:      0.0001:    YES   
*:          23088:CCCCOC(=O)C1=CC=C(NC(=O)CN2CCOCC2)C=C1                                                                                                                                                                                               :      7.7972:     14.2000:     12.4665:      1.7335:      0.0001:    YES   
*:          23093:CC[C]1(C)CC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                                             :     -0.0538:      4.4980:      3.7871:      0.7109:      0.0001:    YES   
*:          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   
*:          23105:O=C(CCC1CCCCC1)OCCOC2=CC=CC=C2                                                                                                                                                                                                       :      1.9034:      5.4910:      5.9507:     -0.4597:      0.0000:    YES   
*:          23107:CCOC(=O)C(C(=O)OCC)C(C)(C)CC1=CC=CC=C1                                                                                                                                                                                               :      3.4000:      6.7350:      7.6053:     -0.8703:      0.0000:    YES   
*:          23112:CCCCN(CCCC)C(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                       :      2.7515:      8.1570:      6.8884:      1.2686:      0.0000:    YES   
*:          23115:CCCCNC(=O)C1=CC=CC(=C1O)C2CCCCC2                                                                                                                                                                                                     :      5.5440:      8.5240:      9.9756:     -1.4516:      0.0000:    YES   
*:          23117:CCN(CC)CCOC1=CC=C(C=C1)C=C(C)C(C)=O                                                                                                                                                                                                  :      2.9330:      9.9000:      7.0890:      2.8110:      0.0000:    YES   
*:          23118:CCCC[CH](CC)CN1C(=O)[CH]2[CH]3C[CH](C=C3)[CH]2C1=O                                                                                                                                                                                   :      3.1028:      6.5450:      7.2767:     -0.7317:      0.0001:    YES   
*:          23119:CCCC1=C(OCC=C)C(=CC(=C1)C(=O)NC)CCC                                                                                                                                                                                                  :      4.8845:      8.8450:      9.2464:     -0.4014:      0.0000:    YES   
*:          23130:CC(C)C1=CC=C(C=C1)C(=O)OCCNC2(C)COCOC2                                                                                                                                                                                               :      6.3257:     10.9670:     10.8397:      0.1273:      0.0000:    YES   
*:          23131:COC1=CC(=CC(=C1OC)OC)C(=O)CCN2CCCCC2                                                                                                                                                                                                 :      5.8260:     11.8600:     10.2873:      1.5727:      0.0000:    YES   
*:          23144:CCCN(CC)CCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                   :      7.9932:     13.3120:     12.6833:      0.6287:      0.0001:    YES   
*:          23147:CC1=CC=CC(=C1)N2CCN(CCCOCCC#N)CC2                                                                                                                                                                                                    :      6.9767:     12.5060:     11.5595:      0.9465:      0.0001:    YES   
*:          23154:NC1=C2N=CN([CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)C2=NC=N1                                                                                                                                             :     25.7679:     30.6060:     32.3337:     -1.7277:      0.0003:    YES   
*:          23157:CCN(CC)CCCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                                         :     13.9063:     17.9070:     19.2204:     -1.3134:      0.0001:    YES   
*:          23158:C1CN(CCO1)C2=NC3=C(N=C(N=C3N2)N4CCOCC4)N5CCOCC5                                                                                                                                                                                      :     15.5902:     18.0400:     21.0820:     -3.0420:      0.0003:    YES   
*:          23159:CC[C]1(C)CC[C](C)(CC)C2=C1C=CC(=C2)C                                                                                                                                                                                                 :     -0.7155:      1.5110:      3.0555:     -1.5445:      0.0001:    YES   
*:          23164:CC1=C[N+](=CC=C1)CCCCC[N+]2=CC(=CC=C2)C                                                                                                                                                                                              :     13.9753:     11.9360:     19.2966:     -7.3606:      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   
*:          23171:CCCCCCNC(=O)C[CH](NCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                               :      8.7591:     15.4390:     13.5300:      1.9090:      0.0000:    YES   
*:          23184:CCCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCCCC                                                                                                                                                                                                  :      8.7246:     12.0080:     13.4918:     -1.4838:      0.0000:    YES   
*:          23190:CN1C(=O)N(C)C2=C(N(C)C(=N2)CCCC3CCCCC3)C1=O                                                                                                                                                                                          :      9.1323:      9.7750:     13.9426:     -4.1676:      0.0001:    YES   
*:          23197:CCCCCCCCCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                                        :      1.4901:      3.1610:      5.4939:     -2.3329:      0.0000:    YES   
*:          23198:CC(C)CC(CC(C)C)OC(=O)CC1=CC=CC=C1                                                                                                                                                                                                    :      1.3732:      3.8630:      5.3647:     -1.5017:      0.0000:    YES   
*:          23200:CCC[CH]1O[C](C)(CC2=CC=CC=C2)OC[CH]1CC                                                                                                                                                                                               :      2.4786:      4.7590:      6.5866:     -1.8276:      0.0001:    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   
*:          23225:CCCCC1(CC)COC(OC1)C2=C(OC)C=CC=C2                                                                                                                                                                                                    :      3.0242:      6.1110:      7.1899:     -1.0789:      0.0000:    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   
*:          23243:CCN(CC)CCOC1=CC=C(C[CH](C)C(C)=O)C=C1                                                                                                                                                                                                :      2.8075:      9.3150:      6.9502:      2.3648:      0.0000:    YES   
*:          23249:CCCCNC1=CC(=C(C=C1)C#N)OCCN(CC)CC                                                                                                                                                                                                    :      8.6939:     11.1880:     13.4579:     -2.2699:      0.0001:    YES   
*:          23253:COC1=C(OC)C(=CC(=C1)CCC(=O)NCC(=O)NNC(C)C)OC                                                                                                                                                                                         :     12.2527:     16.3740:     17.3923:     -1.0183:      0.0001:    YES   
*:          23256:CC[N+](C)(CC)C1=CC(=CC=C1)OC(=O)N2CCCCC2                                                                                                                                                                                             :     10.7751:     17.8010:     15.7587:      2.0423:      0.0001:    YES   
*:          23259:CCCCN(CCCC)C(=N)C1=CC=C(OC)C(=C1)OC                                                                                                                                                                                                  :      5.9430:      8.7720:     10.4167:     -1.6447:      0.0000:    YES   
*:          23262:CCN(CC)C1=CC=CC(=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                                  :      7.4311:      9.1660:     12.0618:     -2.8958:      0.0000:    YES   
*:          23263:CCCCNC1=CC(=CC=C1)C(=O)OCCNCC(C)C                                                                                                                                                                                                    :      7.8551:     10.3550:     12.5305:     -2.1755:      0.0000:    YES   
*:          23265:CC1(C)CCC(=O)N[CH]1CC(=O)C[CH]2NC(=O)CCC2(C)C                                                                                                                                                                                        :      6.0214:     13.5390:     10.5034:      3.0356:      0.0001:    YES   
*:          23271:CCN(CC)C[CH](OC(=O)C1=CC=C(N)C=C1)[CH](COC)OC                                                                                                                                                                                        :      8.6064:     14.4630:     13.3612:      1.1018:      0.0001:    YES   
*:          23274:CCCCCCCCCCCCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                                       :      5.5956:      8.2940:     10.0327:     -1.7387:      0.0001:    YES   
*:          23275:CC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C                                                                                                                                                                                              :      1.8222:      5.1380:      5.8610:     -0.7230:      0.0000:    YES   
*:          23276:CCC1=CC(=C(C=C1)C(C)(C)CC(C)(C)C)OC                                                                                                                                                                                                  :      0.8770:      2.4270:      4.8160:     -2.3890:      0.0000:    YES   
*:          23284:CCCOC(=O)CC(CC(=O)OCCC)(OC(C)=O)C(=O)OCCC                                                                                                                                                                                            :      8.0193:      9.7900:     12.7122:     -2.9222:      0.0000:    YES   
*:          23289:CC(C)C1=CC(=C(CN(C)C)C(=C1C)C)C(C)C                                                                                                                                                                                                  :      1.4955:      4.8660:      5.4998:     -0.6338:      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   
*:          23293:CC(C)C1=C(OCCCN(C)C)C(=CC=C1)C(C)C                                                                                                                                                                                                   :      3.1374:      5.9790:      7.3150:     -1.3360:      0.0000:    YES   
*:          23301:CCN(CC)CCSCCN(CC)C(=O)C1=CC=C(N)C=C1                                                                                                                                                                                                 :      8.1288:     16.0850:     12.8331:      3.2519:      0.0001:    YES   
*:          23307:CCCCN(CCCC)C1=C(COCC)C=CC(=C1)N                                                                                                                                                                                                      :      3.7945:      8.5470:      8.0414:      0.5056:      0.0000:    YES   
*:          23308:COC1=CC2=C(C=C1OC)C=[N+](CCC[N+](C)(C)C)CC2                                                                                                                                                                                          :     14.2147:     19.5190:     19.5613:     -0.0423:      0.0001:    YES   
*:          23312:CCCCCCCCCCCCOC(=O)C=CC(=O)NC(N)=O                                                                                                                                                                                                    :      6.2101:     11.7170:     10.7119:      1.0051:      0.0000:    YES   
*:          23313:CN(C)CCOC(=O)C1CC2(C1)CC(C2)C(=O)OCCN(C)C                                                                                                                                                                                            :      8.4219:     12.7140:     13.1572:     -0.4432:      0.0001:    YES   
*:          23325:O=C(CCCCCC1CCCCC1)OC[CH]2CCCO2                                                                                                                                                                                                       :      1.2471:      5.6990:      5.2252:      0.4738:      0.0000:    YES   
*:          23332:CCCCOC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCC                                                                                                                                                                                             :      8.6588:      7.8790:     13.4191:     -5.5401:      0.0000:    YES   
*:          23334:CCCCCC1=C(C)C=C(C)C[C]1(C)CN(C)C                                                                                                                                                                                                     :      1.0054:      3.0550:      4.9580:     -1.9030:      0.0000:    YES   
*:          23335:CCCCCCCCCCCC[N+]1=CC=CC=C1                                                                                                                                                                                                           :      5.2389:      8.4700:      9.6383:     -1.1683:      0.0000:    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   
*:          23338:CCC[CH](C1CCCC1)C(=O)O[CH](C)CN2CCCC2                                                                                                                                                                                                :      4.0153:      6.2960:      8.2855:     -1.9895:      0.0000:    YES   
*:          23341:CC(C)C(=O)OC1(CCCCC1)C[CH]2CCCCN2C                                                                                                                                                                                                   :      3.8301:      6.2960:      8.0808:     -1.7848:      0.0000:    YES   
*:          23342:CCCCCCC(CCCCCC)(C#N)C(=O)OCC                                                                                                                                                                                                         :      3.0337:      5.5390:      7.2003:     -1.6613:      0.0001:    YES   
*:          23346:CCOC(=O)C1=C(C)N(CNC(C)C)C(=C1C)CNC(C)C                                                                                                                                                                                              :      8.5020:     12.4520:     13.2458:     -0.7938:      0.0000:    YES   
*:          23348:CC[CH](C)[CH](CC)C(=O)NC(=O)NC(=O)[CH](CC)[CH](C)CC                                                                                                                                                                                  :      6.2399:     10.9790:     10.7449:      0.2341:      0.0001:    YES   
*:          23350:CCCCCCCCCCCCCCSC1=NC=CN1                                                                                                                                                                                                             :      2.6472:      5.3620:      6.7731:     -1.4111:      0.0000:    YES   
*:          23351:CCN(CC)CCNC1=NC(=C2C=NNC2=N1)NCCN(CC)CC                                                                                                                                                                                              :     15.2823:     18.2510:     20.7416:     -2.4906:      0.0001:    YES   
*:          23355:CCCCCCCC[CH]1C[CH](C)CC[CH]1OC(C)=O                                                                                                                                                                                                  :     -1.2434:      2.3890:      2.4719:     -0.0829:      0.0000:    YES   
*:          23361:CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                 :      3.1395:      4.9030:      7.3174:     -2.4144:      0.0000:    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   
*:          23371:CCN(CC)CCCOC(=O)CC1CCCCCCC1                                                                                                                                                                                                          :      1.9593:      5.9390:      6.0126:     -0.0736:      0.0000:    YES   
*:          23377:CCCCCCCCCC1=NC(C)(C)CN1C[CH](C)O                                                                                                                                                                                                     :      3.3261:      8.8120:      7.5236:      1.2884:      0.0000:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                                                                                                           :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23385:CCCCCCCCC(=O)CCCCCCCC                                                                                                                                                                                                                :     -1.1140:      2.5820:      2.6149:     -0.0329:      0.0000:    YES   
*:          23388:CCCCCCCCCCCCCCCC(=O)OC                                                                                                                                                                                                               :      0.4513:      2.0330:      4.3454:     -2.3124:      0.0000:    YES   
*:          23389:CCCCCC(=O)O[CH](C)CC[CH](CC)CCCC                                                                                                                                                                                                     :      1.0330:      2.0330:      4.9885:     -2.9555:      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   
*:          23416:CCCCN(CCCC)C(=N)OCC(C)(C)CC(C)C                                                                                                                                                                                                      :      2.7972:      6.2920:      6.9389:     -0.6469:      0.0000:    YES   
*:          23421:CCCCCCCCCCCCCCCCCO                                                                                                                                                                                                                   :     -1.6147:      3.4010:      2.0614:      1.3396:      0.0000:    YES   
*:          23422:CCCC[CH](CC)CC[CH](O)CCC(CC)CC                                                                                                                                                                                                       :     -0.2892:      3.4010:      3.5268:     -0.1258:      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   
*:          23438:O=C1C(=O)C2=C(C=CC3=C2C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                           :      4.7665:      9.5800:      9.1160:      0.4640:      0.0001:    YES   
*:          23440:O=C1OC(=O)C2=C(C3=CC=CC=C3)C4=C(C=CC=C4)C=C12                                                                                                                                                                                        :      4.8446:      7.3220:      9.2023:     -1.8803:      0.0001:    YES   
*:          23441:O=C1OC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                         :      5.6150:      8.0730:     10.0541:     -1.9811:      0.0002:    YES   
*:          23443:OC1=C2C=CC=CC2=CC3=C1C(=O)C4=C(C=CC=C4)C3=O                                                                                                                                                                                          :      5.4853:     10.3910:      9.9107:      0.4803:      0.0001:    YES   
*:          23445:O=C1OC2=C(C(=O)OC2=C1C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                         :      6.6359:      8.6130:     11.1827:     -2.5697:      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   
*:          23460:[O-][N+](=O)C1=CC(=C(NN2C3=C(C=CC=C3)C4=CC=CC=C24)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                    :     11.1112:     11.5450:     16.1303:     -4.5853:      0.0002:    YES   
*:          23462:C1=CC2=CC3=C(C=C2C=C1)C4=C(C=CC=C4)C=C3                                                                                                                                                                                              :      3.3587:      5.3000:      7.5596:     -2.2596:      0.0001:    YES   
*:          23463:C1=CC=C2N=C(C=CC2=C1)C3=NC4=C(C=CC=C4)C=C3                                                                                                                                                                                           :      5.0725:     11.1710:      9.4543:      1.7167:      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   
*:          23466:[O-][N+](=O)C1=C(C=CC=C1)N2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                 :      6.2075:      6.7880:     10.7091:     -3.9211:      0.0001:    YES   
*:          23467:CC1=NC2=C(N1C3=CC=CC=C3)C(=O)C4=C(C=CC=C4)C2=O                                                                                                                                                                                       :      7.6553:     14.0510:     12.3097:      1.7413:      0.0001:    YES   
*:          23469:O=C1N(CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4                                                                                                                                                                                     :      9.9175:     17.2420:     14.8106:      2.4314:      0.0001:    YES   
*:          23470:[O-][N+](=O)C1=CC(=C(OC2=CC=C(C=C2)C3=CC=CC=C3)C=C1)[N+]([O-])=O                                                                                                                                                                     :      6.9385:      9.8510:     11.5172:     -1.6662:      0.0001:    YES   
*:          23478:OC(=O)C1=CC=CC(=C1)C(=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                          :      5.2570:     11.4180:      9.6583:      1.7597:      0.0001:    YES   
*:          23488:CC(=O)OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(OC(C)=O)C=C1                                                                                                                                                                                   :      9.5425:     12.3370:     14.3961:     -2.0591:      0.0001:    YES   
*:          23492:N#C[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                              :      3.6010:      7.7120:      7.8275:     -0.1155:      0.0001:    YES   
*:          23494:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CO4                                                                                                                                                                                              :      4.5025:      5.5160:      8.8241:     -3.3081:      0.0001:    YES   
*:          23500:[O-][N+](=O)C1=CC=C(OC2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                                   :      5.4107:      7.4470:      9.8282:     -2.3812:      0.0001:    YES   
*:          23504:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=CS4                                                                                                                                                                                              :      4.8279:      5.7800:      9.1839:     -3.4039:      0.0001:    YES   
*:          23508:NC1=C2N=C(C3=CC=CC=C3)C(=NC2=NC(=N1)O)C4=CC=CC=C4                                                                                                                                                                                    :     11.2627:     19.3610:     16.2977:      3.0633:      0.0001:    YES   
*:          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   
*:          23513:C1=CC=C(C=C1)C2=CC=CC(=C2)C3=CC=CC=C3                                                                                                                                                                                                :      2.3512:      4.4980:      6.4458:     -1.9478:      0.0001:    YES   
*:          23517:COC1=CC2=C(SC3=NC4=CC=CC=C4S3)C=C(C)N=C2C=C1                                                                                                                                                                                         :      7.1965:     13.7400:     11.8025:      1.9375:      0.0002:    YES   
*:          23525:OC1=CC=C(C=C1)C=C2NC(=O)C(NC2=O)=CC3=CC=C(O)C=C3                                                                                                                                                                                     :     12.4925:     19.3440:     17.6574:      1.6866:      0.0001:    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   
*:          23533:COC(=O)[CH](CC1=CC=C(C=C1)[N+]([O-])=O)N2C(=O)C3=CC=CC=C3C2=O                                                                                                                                                                        :      8.8051:     12.3460:     13.5809:     -1.2349:      0.0001:    YES   
*:          23534:COC(=O)NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)OC)C=C1                                                                                                                                                                                 :     13.6624:     16.0820:     18.9507:     -2.8687:      0.0001:    YES   
*:          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   
*:          23561:OC1=C(C=C(O)C(=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      5.5961:     12.4630:     10.0332:      2.4298:      0.0001:    YES   
*:          23566:CC(=O)OC1=C2C=CC=CC2=C(OC(C)=O)C3=C1C=CC=C3                                                                                                                                                                                          :      7.4606:      8.1290:     12.0945:     -3.9655:      0.0001:    YES   
*:          23571:COC1=CC=C2C(=O)C(OC2=C1OC)=CC3=CC4=C(OCO4)C=C3                                                                                                                                                                                       :      9.2109:     11.9830:     14.0295:     -2.0465:      0.0001:    YES   
*:          23575:C1=CC=[N+](C=C1)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                          :      9.3729:     12.4660:     14.2085:     -1.7425:      0.0001:    YES   
*:          23576:CC1=C2C(=C[N+]3=CC=CC=C13)C=CC4=C2C=CC=C4                                                                                                                                                                                            :      9.1036:     15.3510:     13.9108:      1.4402:      0.0001:    YES   
*:          23579:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CN=C3                                                                                                                                                                                              :      4.3808:     11.7330:      8.6896:      3.0434:      0.0001:    YES   
*:          23580:OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=N3                                                                                                                                                                                              :      3.5420:     11.7330:      7.7623:      3.9707:      0.0001:    YES   
*:          23586:CC1=CC(=C(C=C1)C2=CC(=C3C=CC=CC3=N2)C(O)=O)C                                                                                                                                                                                         :      6.3970:     11.8860:     10.9186:      0.9674:      0.0001:    YES   
*:          23587:COC(=O)C1=C2C=CC=CC2=NC(=C1C)C3=CC=CC=C3                                                                                                                                                                                             :      5.2038:      9.4250:      9.5995:     -0.1745:      0.0001:    YES   
*:          23590:CC1=CC=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1                                                                                                                                                                                           :      7.5017:     10.7640:     12.1399:     -1.3759:      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   
*:          23598:COC1=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=CC=C1                                                                                                                                                                                          :      8.0921:     12.0340:     12.7925:     -0.7585:      0.0001:    YES   
*:          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   
*:          23607:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)C3=CC=CN=C3)C=C2                                                                                                                                                                                :     11.7098:     19.5830:     16.7921:      2.7909:      0.0001:    YES   
*:          23617:O=S(=O)(NC1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)N3N=N3)C4=CC=CC=C4                                                                                                                                                                      :     12.0154:     13.2400:     17.1300:     -3.8900:      0.0002:    YES   
*:          23618:[O-][N+](=O)C1=CC=C(NNC(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3)N=C1                                                                                                                                                                         :     15.0341:     20.1840:     20.4671:     -0.2831:      0.0001:    YES   
*:          23629:C[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                                  :     10.1398:     14.8760:     15.0563:     -0.1803:      0.0001:    YES   
*:          23632:O=C(N1CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CC4                                                                                                                                                                                       :      7.9790:     12.3010:     12.6676:     -0.3666:      0.0001:    YES   
*:          23634:O=C(SC(=S)NCCNC(=S)SC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      6.2917:     10.9000:     10.8022:      0.0978:      0.0001:    YES   
*:          23638:COC(=O)C[CH](N1C(=O)C2=CC=CC=C2C1=O)C3=CC(=CC=C3)N                                                                                                                                                                                   :      9.1686:     14.6950:     13.9827:      0.7123:      0.0001:    YES   
*:          23641:CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC=C2O)S(O)(=O)=O)C                                                                                                                                                                                 :     11.8058:     16.0710:     16.8982:     -0.8272:      0.0001:    YES   
*:          23643:O=C(CCC(=O)NOC(=O)C1=CC=CC=C1)NOC(=O)C2=CC=CC=C2                                                                                                                                                                                     :     10.4102:     14.6230:     15.3554:     -0.7324:      0.0001:    YES   
*:          23644:CC1=CC(=C(C=C1)N=NC2=C(O)C(=CC3=C2C=CC(=C3)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                                                                                   :     17.7918:     22.4010:     23.5159:     -1.1149:      0.0001:    YES   
*:          23647:NC1=CC2=[N+](C3=CC=CC=C3)C4=CC(=CC=C4N=C2C=C1)N                                                                                                                                                                                      :     15.3141:     22.9000:     20.7767:      2.1233:      0.0001:    YES   
*:          23648:C[CH]1NC2=C(C=CC3=NC=CC=C23)C(=O)N1NC4=CC=CC=C4                                                                                                                                                                                      :     10.1858:     15.8100:     15.1073:      0.7027:      0.0001:    YES   
*:          23654:CC1=NC(=C2C=NN(C3=CC=CC=C3)C2=N1)NNC4=CC=CC=C4                                                                                                                                                                                       :     11.9403:     18.1950:     17.0469:      1.1481:      0.0001:    YES   
*:          23655:CN1N=CC2=C1N=C(NC3=CC=CC=C3)N=C2NC4=CC=CC=C4                                                                                                                                                                                         :     11.0991:     12.2500:     16.1169:     -3.8669:      0.0001:    YES   
*:          23657:N=C(NN=CC1=CC2=C(OCO2)C=C1)C(=N)NN=CC3=CC4=C(OCO4)C=C3                                                                                                                                                                               :     14.1923:     19.2310:     19.5366:     -0.3056:      0.0002:    YES   
*:          23660:O=C([CH]1CCC=C1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                               :      1.7932:      6.2770:      5.8289:      0.4481:      0.0001:    YES   
*:          23663:COC(=O)CCC1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                                 :      3.5487:      6.7470:      7.7697:     -1.0227:      0.0001:    YES   
*:          23666:CC1=CC=C(C=C1)C(=O)C=CC(=O)C2=CC=C(C)C=C2                                                                                                                                                                                            :      3.0204:      9.2770:      7.1856:      2.0914:      0.0000:    YES   
*:          23668:CC1=CC2=C(C(=C1)C)C(=O)C3=C(C(=CC(=C3)C)C)C2=O                                                                                                                                                                                       :      3.5398:      8.3270:      7.7599:      0.5671:      0.0001:    YES   
*:          23669:O=C([CH]1CCC=C(O1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      3.5618:      6.6540:      7.7842:     -1.1302:      0.0001:    YES   
*:          23670:O=C(OCC=CC1=CC=CC=C1)C=CC2=CC=CC=C2                                                                                                                                                                                                  :      2.8287:      6.6140:      6.9738:     -0.3598:      0.0000:    YES   
*:          23672:CC1(C)OC(=O)C2([CH]1O)C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                      :      5.9790:     10.8240:     10.4565:      0.3675:      0.0001:    YES   
*:          23682:OC1=CC=C(C=C1O)[CH]2[CH]3COC(=O)[CH]3CC4=CC(=C(O)C=C24)O                                                                                                                                                                             :     10.0727:     22.2960:     14.9822:      7.3138:      0.0001:    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   
*:          23687:CC(=O)OC1=C2C(=CC=C(OC(C)=O)C2=C(OC(C)=O)C=C1)OC(C)=O                                                                                                                                                                                :     11.0234:     10.9590:     16.0333:     -5.0743:      0.0001:    YES   
*:          23694:CNC(=O)C1(CC=C)C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                             :      4.7755:     10.0120:      9.1260:      0.8860:      0.0001:    YES   
*:          23698:CC1=CC=C[N+](=C1)CC(=O)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                           :      9.7496:     14.6660:     14.6250:      0.0410:      0.0001:    YES   
*:          23702:COC1=CC2=C(C=C1)N=C(CCC3=CC=CC=C3)C=C2                                                                                                                                                                                               :      3.2585:      8.3170:      7.4488:      0.8682:      0.0001:    YES   
*:          23704:CC1=CC=C(CNC2=C(O)C=CC3=CC=CC=C23)C=C1                                                                                                                                                                                               :      6.9308:     11.4230:     11.5087:     -0.0857:      0.0001:    YES   
*:          23707:CSC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=C2                                                                                                                                                                                          :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23708:CSC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                                                          :     10.7066:     16.2440:     15.6830:      0.5610:      0.0001:    YES   
*:          23712:COC1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2                                                                                                                                                                                          :     10.2528:     15.9360:     15.1813:      0.7547:      0.0001:    YES   
*:          23715:COC1=CC=C(C=C1)C(=O)C[N+]2=C3C=CC=CC3=CC=C2                                                                                                                                                                                          :     10.2528:     15.9360:     15.1813:      0.7547:      0.0001:    YES   
*:          23719:COC1=CC=C(C=C1)[CH](N)C2=C3C=CC=CC3=CC=C2O                                                                                                                                                                                           :      6.1735:     13.5270:     10.6715:      2.8555:      0.0001:    YES   
*:          23730:CCOC1=CC=C(NC2=CC3=CC(=CC(=C3C=C2)O)S(O)(=O)=O)C=C1                                                                                                                                                                                  :     12.7525:     18.4080:     17.9448:      0.4632:      0.0001:    YES   
*:          23734:CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=CC=C3)C=C2                                                                                                                                                                                           :      6.6173:      7.6420:     11.1621:     -3.5201:      0.0001:    YES   
*:          23737:NC(=O)N(CC1=CC=CC=C1)CC2=C3C=CC=CC3=NC=C2                                                                                                                                                                                            :      8.3866:     14.8360:     13.1181:      1.7179:      0.0001:    YES   
*:          23741:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=C(C)C2=CSC3=C2C=CC=C3                                                                                                                                                                                :     12.2435:     14.1340:     17.3821:     -3.2481:      0.0001:    YES   
*:          23759:C[CH]1CN(CC2=CC=CC=C2)C(=O)N(C1=O)C3=CC=CC=C3                                                                                                                                                                                        :      8.4110:      9.8960:     13.1451:     -3.2491:      0.0001:    YES   
*:          23763:CCOC(=O)C(NC(=O)C1=CC=CC=C1)=CC2=C(NO)C=CC=C2                                                                                                                                                                                        :     10.1773:     16.9710:     15.0978:      1.8732:      0.0001:    YES   
*:          23765:[O-][N+](=O)C1=CC(=C(OC2=C(C=CC=C2)C3CCCCC3)C=C1)[N+]([O-])=O                                                                                                                                                                        :      6.3464:      8.4340:     10.8626:     -2.4286:      0.0001:    YES   
*:          23766:CCCCOC(=O)C1=CC=C(OC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                              :      9.1276:     12.3190:     13.9374:     -1.6184:      0.0001:    YES   
*:          23768:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3                                                                                                                                                                                             :      9.2638:     10.0780:     14.0879:     -4.0099:      0.0002:    YES   
*:          23769:C(CCC1=NC2=CC=CC=C2N1)CC3=NC4=CC=CC=C4N3                                                                                                                                                                                             :      8.7638:     11.2840:     13.5351:     -2.2511:      0.0002:    YES   
*:          23772:O=C1CC(=O)N(CCC2=CC=CC=N2)C(=O)N1CCC3=CC=CC=N3                                                                                                                                                                                       :      8.4684:     19.9590:     13.2086:      6.7504:      0.0001:    YES   
*:          23775:O[CH]([CH](O)[CH](O)C1=NC2=CC=CC=C2N1)[CH](O)C3=NC4=CC=CC=C4N3                                                                                                                                                                       :     17.9129:     20.0320:     23.6498:     -3.6178:      0.0002:    YES   
*:          23781:NC(=O)SCC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CSC(N)=O)C=C2                                                                                                                                                                               :     15.9946:     23.7620:     21.5291:      2.2329:      0.0001:    YES   
*:          23783:CC1=CC2=C(C=C1C)N(CCOC(=O)CCC(O)=O)C3=NC(=O)NC(=O)C3=N2                                                                                                                                                                              :     14.9817:     17.6950:     20.4093:     -2.7143:      0.0001:    YES   
*:          23795:C[C](O)(C#C[C](C)(O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      5.4173:      9.7830:      9.8355:     -0.0525:      0.0001:    YES   
*:          23799:O=C(CCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                 :      1.9686:      8.5140:      6.0229:      2.4911:      0.0000:    YES   
*:          23803:O[C]1(CC(=O)CC[CH]1C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      3.0057:     10.9140:      7.1694:      3.7446:      0.0001:    YES   
*:          23806:O=C(CCCCC(=O)SC1=CC=CC=C1)SC2=CC=CC=C2                                                                                                                                                                                               :      3.0176:      8.3060:      7.1826:      1.1234:      0.0001:    YES   
*:          23809:CCOC(=O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      3.4244:      8.9910:      7.6323:      1.3587:      0.0001:    YES   
*:          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   
*:          23818:O=CO[CH](CCCC1=CC=CC=C1)C2=CC3=C(OCO3)C=C2                                                                                                                                                                                           :      5.2290:      8.3720:      9.6273:     -1.2553:      0.0001:    YES   
*:          23820:CC(=O)O[CH]([CH](OC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      6.7431:      8.4420:     11.3012:     -2.8592:      0.0001:    YES   
*:          23821:CCCCOC(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                             :      4.8476:      6.7140:      9.2056:     -2.4916:      0.0000:    YES   
*:          23826:COC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OC)C(=C2)OC                                                                                                                                                                                       :      7.5350:     13.0240:     12.1767:      0.8473:      0.0001:    YES   
*:          23827:COC1=CC(=C(C(=C1OC)O)C(=O)C=CC2=C(O)C=CC=C2)OC                                                                                                                                                                                       :     10.0945:     15.1840:     15.0063:      0.1777:      0.0001:    YES   
*:          23836:CCOC(=O)OC1=C(OC)C=C(C=C1)C(=O)OC2=C(OC)C=CC=C2                                                                                                                                                                                      :      9.5343:      8.5950:     14.3870:     -5.7920:      0.0001:    YES   
*:          23845:CN(C)C[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                             :      6.5272:     11.8660:     11.0626:      0.8034:      0.0001:    YES   
*:          23846:CC1=CC2=CC=CC=C2C=[N+]1C[CH](O)C3=CC=CC=C3                                                                                                                                                                                           :     11.2687:     16.1970:     16.3044:     -0.1074:      0.0001:    YES   
*:          23849:CN1C[CH](C(=O)[CH](C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      4.3028:     10.0280:      8.6034:      1.4246:      0.0001:    YES   
*:          23851:S=C(CC1=CC=C(C=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                                                                                               :      2.9155:      8.8790:      7.0696:      1.8094:      0.0001:    YES   
*:          23853:CN(C)[CH](CC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                         :      5.3231:     10.7640:      9.7313:      1.0327:      0.0001:    YES   
*:          23856:CC(=O)OC1=CC(=CC=C1)CN2CCC3=C(C2)C=CC=C3                                                                                                                                                                                             :      6.4114:      8.8570:     10.9345:     -2.0775:      0.0001:    YES   
*:          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   
*:          23861:CCCCN1C(=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1C)C                                                                                                                                                                                           :      5.7871:      9.4880:     10.2444:     -0.7564:      0.0001:    YES   
*:          23863:CC(C)[CH](NC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                                      :      7.8049:     13.7330:     12.4751:      1.2579:      0.0001:    YES   
*:          23866:CCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                              :      6.9488:      9.8790:     11.5286:     -1.6496:      0.0001:    YES   
*:          23867:CC(C)COC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                            :      6.8903:      9.8790:     11.4640:     -1.5850:      0.0001:    YES   
*:          23868:CCCOC(=O)N[CH]1C2=C(OC3=C1C=CC=C3C)C=CC=C2                                                                                                                                                                                           :      5.8477:      9.9630:     10.3113:     -0.3483:      0.0001:    YES   
*:          23888:COC1=CC=C(NC2=NC(=NC(=C2)NC3=CC=C(OC)C=C3)N)C=C1                                                                                                                                                                                     :     13.8759:     15.3120:     19.1868:     -3.8748:      0.0001:    YES   
*:          23897:CN(C)C1=CC=C(C=C1)C=CC2=[N+](C)C3=C(O2)C=CC=C3                                                                                                                                                                                       :     12.8236:     14.2720:     18.0234:     -3.7514:      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   
*:          23908:O=C(NCCCCNC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                               :      7.4290:     11.9240:     12.0595:     -0.1355:      0.0001:    YES   
*:          23913:CC(=O)N[CH](CC1=CC=CC=C1)C(=O)NC2=CC=C(C)C=C2                                                                                                                                                                                        :      7.3322:     11.1140:     11.9525:     -0.8385:      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   
*:          23921:CCN(CCOC(=O)COC1=CC=C(C=C1)[N+]([O-])=O)C2=CC=CC=C2                                                                                                                                                                                  :      6.9966:     10.3630:     11.5814:     -1.2184:      0.0001:    YES   
*:          23938:COC1=C(C=CC=C1)C=NNC(=N)C(=N)NN=CC2=C(OC)C=CC=C2                                                                                                                                                                                     :     10.6491:     15.8180:     15.6194:      0.1986:      0.0001:    YES   
*:          23941:COC1=C(C=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC(=C(OC)C=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                             :     20.7105:     28.4790:     26.7426:      1.7364:      0.0001:    YES   
*:          23942:S=C(NCCNC(=S)SSC(=S)NNC1=CC=CC=C1)SSC(=S)NNC2=CC=CC=C2                                                                                                                                                                               :     11.3035:     15.2130:     16.3429:     -1.1299:      0.0002:    YES   
*:          23943:CCCC(=O)CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      1.5358:      6.1210:      5.5444:      0.5766:      0.0000:    YES   
*:          23944:C[CH](O)C1=C2CCC3=CC=C(CCC(=C1)C=C2)C=C3                                                                                                                                                                                             :      3.9404:      6.3190:      8.2027:     -1.8837:      0.0001:    YES   
*:          23947:CC(=O)OCCC1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                                                                  :      2.9935:      5.6540:      7.1559:     -1.5019:      0.0000:    YES   
*:          23949:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CCC2=O                                                                                                                                                                                        :      4.7618:      9.4050:      9.1108:      0.2942:      0.0002:    YES   
*:          23950:C[C]12CCC3=C(C=CC4=C3C=CC(=C4)O)[CH]1CC[CH]2O                                                                                                                                                                                        :      5.3583:     11.5870:      9.7702:      1.8168:      0.0002:    YES   
*:          23954:CC(C)C1=CC=C(C=C1)C(=O)OCCC2=CC=CC=C2                                                                                                                                                                                                :      3.0427:      5.1400:      7.2103:     -2.0703:      0.0000:    YES   
*:          23959:CCOC1=CC=C(C=C1)C=CC2=CC=C(OCC)C=C2                                                                                                                                                                                                  :      2.6485:      6.1170:      6.7745:     -0.6575:      0.0000:    YES   
*:          23960:CCC[CH]1[CH](CC2=C1C=CC(=C2)O)C3=CC=C(O)C=C3                                                                                                                                                                                         :      5.9938:     11.1050:     10.4728:      0.6322:      0.0001:    YES   
*:          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   
*:          23972:COC1=CC=CC(=C1OC)CC(=O)C2=C(OC)C(=CC=C2)OC                                                                                                                                                                                           :      6.3584:     11.0130:     10.8759:      0.1371:      0.0000:    YES   
*:          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   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                                                                                                                 :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23988:COC1=C(CC[CH]2CCNC3=C2C=CC=C3)C=CC=C1                                                                                                                                                                                                :      4.8371:      7.6440:      9.1941:     -1.5501:      0.0001:    YES   
*:          23989:CCN(CC)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                :      4.0248:      9.2080:      8.2960:      0.9120:      0.0000:    YES   
*:          23998:CCCCN[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                               :      3.9450:      8.0780:      8.2079:     -0.1299:      0.0000:    YES   
*:          24008:CN(C)C[C](C)(OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                           :      5.4456:      9.5800:      9.8668:     -0.2868:      0.0001:    YES   
*:          24016:O=C(C[N+]1(CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      8.8086:     17.9170:     13.5847:      4.3323:      0.0001:    YES   
*:          24018:O[CH]([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      5.0019:     13.1010:      9.3763:      3.7247:      0.0001:    YES   
*:          24023:COC1=CC=C(C=C1OC)[CH](CNC(C)=O)C2=CC=CC=C2                                                                                                                                                                                           :      5.6568:     12.1280:     10.1002:      2.0278:      0.0001:    YES   
*:          24024:COC1=C(OCC2=CC=CC=C2)C=CC(=C1)CCC(C)=NO                                                                                                                                                                                              :      4.9303:      9.6270:      9.2971:      0.3299:      0.0001:    YES   
*:          24029:COC1=CC=CC(=C1O)C=NC2=C(C)C=C(O)C(=C2)C(C)C                                                                                                                                                                                          :      6.8226:     12.8700:     11.3891:      1.4809:      0.0001:    YES   
*:          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   
*:          24037:COC1=C2O[CH]3C(=O)CC[C]4(O)[CH]5CC(=C2[C]34CCN5C)C=C1                                                                                                                                                                                :      8.9404:     13.9750:     13.7304:      0.2446:      0.0004:    YES   
*:          24038:C[C]12CC[CH]3[CH](CCC4=C3C=C(C(=C4)O)[N+]([O-])=O)[CH]1CCC2=O                                                                                                                                                                        :      6.0218:      8.3240:     10.5038:     -2.1798:      0.0002:    YES   
*:          24040:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=C2C=CC(=C3)O)OC                                                                                                                                                                                     :     10.3149:     15.1850:     15.2499:     -0.0649:      0.0001:    YES   
*:          24044:COC1=CC=CC(=C1OC)CC(=NO)C2=C(OC)C(=CC=C2)OC                                                                                                                                                                                          :      7.9681:     12.3290:     12.6555:     -0.3265:      0.0001:    YES   
*:          24049:CN(C)CCN(CC1=CC=CC=C1)C2=NC3=CC=CC=C3O2                                                                                                                                                                                              :      8.5633:     12.2370:     13.3135:     -1.0765:      0.0001:    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   
*:          24054:O=C(NCN1CCOCC1)NC2=CC(=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      9.3478:     13.4380:     14.1809:     -0.7429:      0.0001:    YES   
*:          24061:CC1=CC=C(CSC2=C3N=CN([CH]4O[CH](CO)[CH](O)[CH]4O)C3=NC(=N2)N)C=C1                                                                                                                                                                    :     16.9039:     19.3990:     22.5344:     -3.1354:      0.0002:    YES   
*:          24068:CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                 :      5.6902:     10.1610:     10.1372:      0.0238:      0.0001:    YES   
*:          24069:CC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                                                 :      5.6771:      8.6560:     10.1227:     -1.4667:      0.0001:    YES   
*:          24071:C1CCN(C1)CC[CH](C2=CC=CC=C2)C3=CC=CC=N3                                                                                                                                                                                              :      3.9122:      9.3700:      8.1716:      1.1984:      0.0001:    YES   
*:          24073:CCN(CC)C1=CC(=C(C=C1)N=C2C=CC(=O)C(=C2)C)C                                                                                                                                                                                           :      5.3834:      8.0450:      9.7980:     -1.7530:      0.0001:    YES   
*:          24077:CC(C)C1=CC=C(C)C(=C1)NC(=O)NC2=CC=C(C)C=C2                                                                                                                                                                                           :      6.5424:      9.5800:     11.0793:     -1.4993:      0.0001:    YES   
*:          24079:COC1=C(C=CC=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                                               :      7.3116:      8.8330:     11.9297:     -3.0967:      0.0001:    YES   
*:          24080:C[CH](C(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2)[N+](C)(C)C                                                                                                                                                                                  :     11.3405:     19.0990:     16.3838:      2.7152:      0.0001:    YES   
*:          24081:CCOC1=CC=C(NC(C)=NC2=CC=C(OCC)C=C2)C=C1                                                                                                                                                                                              :      6.2979:      9.2460:     10.8090:     -1.5630:      0.0001:    YES   
*:          24089:COC1=C(NC(=O)NC2=CC(=C(O)C=C2C)C(C)C)C=CC=C1                                                                                                                                                                                         :      9.7091:     14.8330:     14.5802:      0.2528:      0.0001:    YES   
*:          24099:CC1=CC=CC(=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                                                :      6.8084:      7.5620:     11.3734:     -3.8114:      0.0001:    YES   
*:          24100:CC1=CC=C(C=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                                                :      6.7213:      7.5620:     11.2771:     -3.7151:      0.0001:    YES   
*:          24116:CN1C(=O)N(C)C2=C(N=C(CCCCC3=NC4=C(N3)N(C)C(=O)N(C)C4=O)N2)C1=O                                                                                                                                                                       :     19.8113:     25.1630:     25.7485:     -0.5855:      0.0002:    YES   
*:          24132:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CC[CH]2O                                                                                                                                                                                      :      5.2736:     10.4230:      9.6766:      0.7464:      0.0002:    YES   
*:          24135:COC[C](O)(C1=CC=CC=C1)C2=C(C)C=C(C)C=C2C                                                                                                                                                                                             :      3.6877:      9.4350:      7.9234:      1.5116:      0.0001:    YES   
*:          24136:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(O)C=C2                                                                                                                                                                                         :      5.0737:     10.6700:      9.4557:      1.2143:      0.0001:    YES   
*:          24143:C[CH](CC1=CC(=C(O)C=C1)O)[CH](C)CC2=CC(=C(O)C=C2)O                                                                                                                                                                                   :      9.8121:     18.6350:     14.6941:      3.9409:      0.0001:    YES   
*:          24145:CC1(C)[CH]2CC[C](C)(C2)[CH]1OC(=O)C3=C(C=CC=C3)C(O)=O                                                                                                                                                                                :      5.1715:      8.7590:      9.5638:     -0.8048:      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   
*:          24165:C[N+](C)(CC=CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                                :      7.1850:     14.9030:     11.7897:      3.1133:      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   
*:          24177:CCN(CC)CCOC1=C(C=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      3.3514:      7.5470:      7.5515:     -0.0045:      0.0000:    YES   
*:          24178:CCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                             :      5.1977:     10.9100:      9.5927:      1.3173:      0.0001:    YES   
*:          24179:CCCCN[CH](CC1=CC=CC=C1)C2=C(O)C=CC=C2                                                                                                                                                                                                :      5.1632:     10.4560:      9.5546:      0.9014:      0.0000:    YES   
*:          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   
*:          24192:C1CCN(CC1)C[CH](OCC2=CC=CS2)C3=CC=CC=C3                                                                                                                                                                                              :      5.1490:      8.6840:      9.5388:     -0.8548:      0.0001:    YES   
*:          24194:CN(C)C[C](C)(OC1=CC=CC=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                                         :      6.6983:     11.9630:     11.2517:      0.7113:      0.0001:    YES   
*:          24202:COCCN(C)[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      5.9023:     12.7450:     10.3717:      2.3733:      0.0001:    YES   
*:          24204:O=C1CC2(CCCCC2)CC(=O)N1CCC3=CC=CC=C3                                                                                                                                                                                                 :      3.5287:      7.8420:      7.7476:      0.0944:      0.0001:    YES   
*:          24206:CCN(CCO)[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      6.8773:     12.1280:     11.4496:      0.6784:      0.0001:    YES   
*:          24217:COC(=O)C(OC)=C1C(=O)N(C)C2=C(C=C(C)C(=C2)C)C1(C)C                                                                                                                                                                                    :      6.5977:     10.0920:     11.1405:     -1.0485:      0.0001:    YES   
*:          24219:COC1=C(OC)C=C(C[CH](N)C2=CC=C(OC)C(=C2)OC)C=C1                                                                                                                                                                                       :      7.3477:     12.0950:     11.9696:      0.1254:      0.0001:    YES   
*:          24226:C[C]12CC[CH]3[CH](CCC4=C3C=C(C(=C4)O)[N+]([O-])=O)[CH]1CC[CH]2O                                                                                                                                                                      :      6.5335:      9.3430:     11.0695:     -1.7265:      0.0002:    YES   
*:          24231:CCOC(=O)C(CCC(=O)C1=CC=CC=C1)(NC(C)=O)C(=O)OCC                                                                                                                                                                                       :      8.8977:     14.9390:     13.6832:      1.2558:      0.0000:    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   
*:          24236:CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3                                                                                                                                                          :     20.7039:     24.6420:     26.7353:     -2.0933:      0.0002:    YES   
*:          24256:CCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCC)C=C1                                                                                                                                                                               :     10.7746:     13.0200:     15.7582:     -2.7382:      0.0001:    YES   
*:          24258:CN(C)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(C)C)C=C1                                                                                                                                                                           :     12.2841:     12.5830:     17.4270:     -4.8440:      0.0001:    YES   
*:          24272:CC1=C2CCC(=O)C2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                                              :      2.6551:      4.8100:      6.7818:     -1.9718:      0.0001:    YES   
*:          24274:CC[C]1(C)CC[CH](C)C2=C3CCC(=O)C3=C(C)C=C12                                                                                                                                                                                           :      0.9357:      4.8100:      4.8810:     -0.0710:      0.0001:    YES   
*:          24278:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CCC2=O                                                                                                                                                                                    :      2.3213:      7.5580:      6.4128:      1.1452:      0.0002:    YES   
*:          24283:CC(C)=CCCC(C)=CCOC(=O)CC1=CC=CC=C1                                                                                                                                                                                                   :      1.0434:      3.7100:      5.0000:     -1.2900:      0.0000:    YES   
*:          24284:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)O)[CH]1C[CH](O)C2                                                                                                                                                                                  :      5.7369:     10.4390:     10.1888:      0.2502:      0.0002:    YES   
*:          24286:COC1=C(COC(=O)[CH]2[CH](C=C(C)C)C2(C)C)C=CC=C1                                                                                                                                                                                       :      1.3944:      5.4320:      5.3880:      0.0440:      0.0000:    YES   
*:          24289:CC[CH]1C2=C(CC[C]1(C)C(O)=O)C3=C(C[CH](O)CC3)C=C2                                                                                                                                                                                    :      5.8834:     11.5130:     10.3507:      1.1623:      0.0001:    YES   
*:          24293:CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OC2CCCCC2                                                                                                                                                                                              :      4.1423:      6.0220:      8.4259:     -2.4039:      0.0000:    YES   
*:          24296:CCOC(=O)C(C1CCCC1)(C(=O)OCC)C2=CC=CC=C2                                                                                                                                                                                              :      3.9663:      6.9670:      8.2313:     -1.2643:      0.0000:    YES   
*:          24308:CCCC[CH](CC)CN1C(=O)C=C(C)C2=C1C=CC=C2                                                                                                                                                                                               :      2.3918:      6.8120:      6.4908:      0.3212:      0.0000:    YES   
*:          24316:CCCCCCCCS(=O)(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                              :      5.6573:      6.0820:     10.1008:     -4.0188:      0.0001:    YES   
*:          24317:OC1(CCCCC1)[CH](C(=O)N2CCOCC2)C3=CC=CC=C3                                                                                                                                                                                            :      4.7834:     14.5800:      9.1347:      5.4453:      0.0001:    YES   
*:          24322:CC1(C)O[CH]2O[CH]3[CH](CNCCO)O[CH](O[CH]3[CH]2O1)C4=CC=CC=C4                                                                                                                                                                         :     12.5303:     20.6180:     17.6992:      2.9188:      0.0002:    YES   
*:          24324:COC1=CC(=C2N=CC=CC2=C1)NCCC[CH]3CCCCN3                                                                                                                                                                                               :      7.0094:     13.7640:     11.5956:      2.1684:      0.0001:    YES   
*:          24325:COC1=CC(=C2N=CC=CC2=C1)NCCCC3CCNCC3                                                                                                                                                                                                  :      7.9863:     13.7640:     12.6756:      1.0884:      0.0001:    YES   
*:          24328:CCN(CC)CC[CH](O)C1=CN=C(N=C1C)C2=CC=CC=C2                                                                                                                                                                                            :      6.9958:     13.8120:     11.5806:      2.2314:      0.0001:    YES   
*:          24330:C1CN(CCO1)CCN2CC[CH](C2)C3=CNC4=C3C=CC=C4                                                                                                                                                                                            :      9.6026:     14.7700:     14.4625:      0.3075:      0.0001:    YES   
*:          24331:COC1=CC(=C2N=CC=CC2=C1OC)NCC[CH]3CCCCN3                                                                                                                                                                                              :      7.6509:     15.1150:     12.3048:      2.8102:      0.0001:    YES   
*:          24333:COC1=CC(=C2N=CC=C(C)C2=C1)NC(=O)CCN(CCO)CCO                                                                                                                                                                                          :     10.0403:     22.0970:     14.9464:      7.1506:      0.0001:    YES   
*:          24340:O=C(N(C1CCCCC1)C2CCCCC2)C3=CC=CN=C3                                                                                                                                                                                                  :      4.2020:     10.3350:      8.4919:      1.8431:      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   
*:          24344:O=S(=O)(N1CCC[CH]2CCCC[CH]12)C3=CC4=C(NCCC4)C=C3                                                                                                                                                                                     :      5.5758:      8.8420:     10.0107:     -1.1687:      0.0002:    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   
*:          24353:CCC[CH](C)OC(=O)C1=CC=CC(=C1)NC(=O)CN2CCOCC2                                                                                                                                                                                         :      8.6243:     14.0770:     13.3809:      0.6961:      0.0001:    YES   
*:          24355:O=C(C[N+]12CN3CN(CN(C3)C1)C2)C4=CC5=C(CCCC5)C=C4                                                                                                                                                                                     :     16.1336:     11.5290:     21.6827:    -10.1537:      0.0002:    YES   
*:          24363:CC(C)[CH]1CCC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                                           :     -0.0792:      4.3750:      3.7589:      0.6161:      0.0000:    YES   
*:          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   
*:          24377:CCCCCC(=CC1=CC=CC=C1)[CH]2OCC[CH](C)O2                                                                                                                                                                                               :      2.0339:      4.9510:      6.0951:     -1.1441:      0.0000:    YES   
*:          24378:CCCCCC(=CC1=CC=CC=C1)[CH]2O[CH](C)[CH](C)O2                                                                                                                                                                                          :      2.9850:      4.9510:      7.1465:     -2.1955:      0.0001:    YES   
*:          24382:C[C]12CC[CH]3[CH](C[CH](O)C4=CC(=O)CC[CH]34)[CH]1CC[CH]2O                                                                                                                                                                            :      5.1768:     10.0120:      9.5696:      0.4424:      0.0002:    YES   
*:          24398:CC(C)(C)C1=CC2=C(OCN(C2)C3CCCCC3)C=C1                                                                                                                                                                                                :      4.7630:      5.2650:      9.1121:     -3.8471:      0.0001:    YES   
*:          24402:COC1=C2CCCCC2=C(C=C1)[CH](O)CN3CCCCC3                                                                                                                                                                                                :      6.2173:     11.0820:     10.7199:      0.3621:      0.0001:    YES   
*:          24404:CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2                                                                                                                                                                                                    :      3.3573:      9.0350:      7.5581:      1.4769:      0.0000:    YES   
*:          24405:CCCC[CH](CC)CNC(=O)C=CC1=CC=C(OC)C=C1                                                                                                                                                                                                :      4.3397:      9.6040:      8.6442:      0.9598:      0.0000:    YES   
*:          24407:OCCN(CCO)[CH](CC1=CC=CC=C1)[CH]2CCC=CC2                                                                                                                                                                                              :      4.3668:     10.7080:      8.6741:      2.0339:      0.0001:    YES   
*:          24409:CCN(CC)C(=O)C1=CC(=C(OCC=C)C(=C1)CC)CC                                                                                                                                                                                               :      4.6800:      8.5030:      9.0204:     -0.5174:      0.0000:    YES   
*:          24410:CC(C)C1=CC(=C(C=C1)C(C)C)C(=O)CN2CCOCC2                                                                                                                                                                                              :      3.2690:      8.5990:      7.4605:      1.1385:      0.0000:    YES   
*:          24413:CC(C)OC1=CC=C(C=C1)C(=O)OC[CH](C)CN2CCCC2                                                                                                                                                                                            :      5.6425:      8.4870:     10.0845:     -1.5975:      0.0000:    YES   
*:          24414:CCCOC1=CC=C(C=C1)C(=O)OCCCN2CCC[CH]2C                                                                                                                                                                                                :      5.3308:      8.4870:      9.7399:     -1.2529:      0.0000:    YES   
*:          24415:CC(C)OC1=CC=C(C=C1)C(=O)OCCN2CCC(C)(C)C2                                                                                                                                                                                             :      5.8950:      8.4870:     10.3636:     -1.8766:      0.0000:    YES   
*:          24416:CC(C)OC1=CC=C(C=C1)C(=O)OCC[CH](C)N2CCCC2                                                                                                                                                                                            :      5.2770:      8.4870:      9.6804:     -1.1934:      0.0000:    YES   
*:          24418:CC(C)OC1=CC=C(C=C1)C(=O)OCCCCN2CCCC2                                                                                                                                                                                                 :      5.8392:      8.4870:     10.3019:     -1.8149:      0.0000:    YES   
*:          24422:CCCOC1=CC=C(C=C1)C(=O)OC[CH](C)CN2CCCC2                                                                                                                                                                                              :      4.7260:      8.4870:      9.0712:     -0.5842:      0.0000:    YES   
*:          24424:CCOC1=C(OCCCN2CCOCC2)C=C(C=CC)C=C1                                                                                                                                                                                                   :      4.3623:      9.9210:      8.6692:      1.2518:      0.0000:    YES   
*:          24436:CCN(CC)CCCNC1=C2N=C(OC)C=CC2=CC(=C1)OC                                                                                                                                                                                               :      9.3541:     13.5800:     14.1877:     -0.6077:      0.0001:    YES   
*:          24439:CCN(CC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                           :     10.1846:     17.6270:     15.1059:      2.5211:      0.0001:    YES   
*:          24440:CC(C)(C)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C                                                                                                                                                                                                :     -0.1099:      1.3880:      3.7250:     -2.3370:      0.0000:    YES   
*:          24443:CN(C)CC[C](C1CCCCC1)(C(N)=O)C2=CC=CC=C2                                                                                                                                                                                              :      4.9589:     11.7210:      9.3288:      2.3922:      0.0001:    YES   
*:          24445:OC1=C(CN2CCCCC2)C=C(O)C(=C1)CN3CCCCC3                                                                                                                                                                                                :      8.3093:     16.7300:     13.0327:      3.6973:      0.0001:    YES   
*:          24447:CC(C)(C)N1COC2=C(C1)C=C3OCN(CC3=C2)C(C)(C)C                                                                                                                                                                                          :      5.9370:      8.8660:     10.4100:     -1.5440:      0.0001:    YES   
*:          24451:CCCCCOC(=O)C1=CC=C(NC(=O)CNCC(C)C)C=C1                                                                                                                                                                                               :      7.0348:     11.8860:     11.6237:      0.2623:      0.0000:    YES   
*:          24454:CCCCCOC(=O)C1=CC=CC(=C1)NC(=O)CNCCCC                                                                                                                                                                                                 :      7.6907:     11.8860:     12.3488:     -0.4628:      0.0000:    YES   
*:          24458:CCCCN(CCCC)CCCN1C(=O)C2=C(C=CC=C2)S1(=O)=O                                                                                                                                                                                           :      7.4363:     10.8890:     12.0676:     -1.1786:      0.0001:    YES   
*:          24463:OC(=O)C=CC(=O)NCCCCCCCCCCNC(=O)C=CC(O)=O                                                                                                                                                                                             :     11.0512:     20.9960:     16.0639:      4.9321:      0.0000:    YES   
*:          24468:COC(OC)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                                                  :     11.8458:     16.7960:     16.9424:     -0.1464:      0.0001:    YES   
*:          24469:CCC(=O)OC1=C(C=C(C(=C1)C)C(C)(C)C)C(C)(C)C                                                                                                                                                                                           :      1.9362:      3.1990:      5.9871:     -2.7881:      0.0000:    YES   
*:          24472:CCCCC1(CC)COC(C)(CC2=CC=CC=C2)OC1                                                                                                                                                                                                    :      1.3779:      4.6360:      5.3698:     -0.7338:      0.0000:    YES   
*:          24478:CCCCC1(CC)COC(CC)(OC1)C2=CC=CC=C2                                                                                                                                                                                                    :      1.4856:      4.6360:      5.4889:     -0.8529:      0.0000:    YES   
*:          24484:OC(=O)CCCCCCCCCCSCC1=CC=CC=C1                                                                                                                                                                                                        :      1.6444:      8.2190:      5.6645:      2.5545:      0.0000:    YES   
*:          24485:CCCCC(=O)O[CH](C)COC1=C(C=CC=C1)[CH](C)CC                                                                                                                                                                                            :      3.1992:      5.0930:      7.3833:     -2.2903:      0.0000:    YES   
*:          24487:CCCCCCCCCCOC(=O)C1=CC=C(OC)C=C1                                                                                                                                                                                                      :      1.9344:      4.5800:      5.9851:     -1.4051:      0.0000:    YES   
*:          24488:CCCCC[CH](CCC)COC(=O)COC1=CC=CC=C1                                                                                                                                                                                                   :      0.8212:      4.1620:      4.7544:     -0.5924:      0.0000:    YES   
*:          24491:CCCCCCCCCCCC(=O)OC1=CC=C(O)C=C1                                                                                                                                                                                                      :      3.8844:      6.9390:      8.1409:     -1.2019:      0.0000:    YES   
*:          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   
*:          24508:CC1=CC(=CC(=C1O)CNC2CCCCC2)C(C)(C)C                                                                                                                                                                                                  :      4.6213:      9.1400:      8.9555:      0.1845:      0.0000:    YES   
*:          24510:CCCCN(CCCC)C(=O)C[C](C)(O)C1=CC=CC=C1                                                                                                                                                                                                :      4.6636:     11.8120:      9.0022:      2.8098:      0.0000:    YES   
*:          24512:CCN(CC)CCOC(=O)C1=C(C)C(=C(C)C(=C1C)C)C                                                                                                                                                                                              :      3.2620:      7.1810:      7.4527:     -0.2717:      0.0000:    YES   
*:          24514:CCC[CH](O)[CH](C(=O)OCCN(CC)CC)C1=CC=CC=C1                                                                                                                                                                                           :      6.2113:     11.7280:     10.7133:      1.0147:      0.0000:    YES   
*:          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   
*:          24545:CCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCC                                                                                                                                                                                  :     11.3179:      9.7750:     16.3588:     -6.5838:      0.0001:    YES   
*:          24546:CC(C)COC(=O)COC(=O)OCCOCCOC(=O)OCC(=O)OCC(C)C                                                                                                                                                                                        :      9.4716:      9.7750:     14.3176:     -4.5426:      0.0000:    YES   
*:          24551:CCCCCCCCCCCCC=C[CH]1CC(=O)OC1=O                                                                                                                                                                                                      :      1.5437:      3.1370:      5.5531:     -2.4161:      0.0000:    YES   
*:          24554:CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC                                                                                                                                                                                                 :      5.2963:      8.1790:      9.7018:     -1.5228:      0.0000:    YES   
*:          24555:CCOC(=O)C(CCCCC(C(=O)OCC)C(=O)OCC)C(=O)OCC                                                                                                                                                                                           :      7.7006:     10.5190:     12.3598:     -1.8408:      0.0000:    YES   
*:          24562:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C                                                                                                                                                                                               :      3.9153:      8.5650:      8.1750:      0.3900:      0.0000:    YES   
*:          24563:CCN(CC)CCOC1=C(C=CC=C1C(C)C)C(C)C                                                                                                                                                                                                    :      1.8825:      5.8540:      5.9276:     -0.0736:      0.0000:    YES   
*:          24566:CCCC[CH]([CH]1CCC=C1)C(=O)OCCN2CCC[CH]2C                                                                                                                                                                                             :      3.7454:      6.2280:      7.9872:     -1.7592:      0.0001:    YES   
*:          24571:CCN(CC)C(N(CC)CC)C(=O)NC1=C(C)C=CC=C1C                                                                                                                                                                                               :      7.2852:     10.4410:     11.9005:     -1.4595:      0.0000:    YES   
*:          24572:CCN(CC)CC(CN(CC)CC)OC(=O)NC1=CC=CC=C1                                                                                                                                                                                                :      8.8695:     13.5320:     13.6520:     -0.1200:      0.0000:    YES   
*:          24573:CCN(CC)CC(CN(CC)CC)OC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                              :      8.4455:     13.7830:     13.1832:      0.5998:      0.0000:    YES   
*:          24575:CCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                                  :      6.7309:     15.8040:     11.2878:      4.5162:      0.0000:    YES   
*:          24578:CC(=O)NCCSC(=O)CCCCCCCCC(=O)SCCNC(C)=O                                                                                                                                                                                               :      8.7579:     15.9240:     13.5287:      2.3953:      0.0001:    YES   
*:          24584:O=C(CCCCCC1CCCCC1)OC2CCCCC2                                                                                                                                                                                                          :      0.4125:      2.6220:      4.3025:     -1.6805:      0.0000:    YES   
*:          24597:CCCCCCC(=O)[CH]1O[CH]1CCCCCCCCC(O)=O                                                                                                                                                                                                 :      2.8731:      9.7720:      7.0228:      2.7492:      0.0000:    YES   
*:          24607:CCC[CH](C1CCCC1)C(=O)OCCN2CCCC2(C)C                                                                                                                                                                                                  :      3.4351:      6.1730:      7.6441:     -1.4711:      0.0000:    YES   
*:          24612:CCC[CH](C1CCCC1)C(=O)OCCN2CC[CH](C)[CH]2C                                                                                                                                                                                            :      3.1587:      6.1730:      7.3385:     -1.1655:      0.0001:    YES   
*:          24625:CCC[CH](C)OC1=NC(=NC(=N1)O[CH](C)CCC)O[CH](C)CCC                                                                                                                                                                                     :      7.8089:      5.2460:     12.4795:     -7.2335:      0.0001:    YES   
*:          24627:C[CH]1C[CH](CC(C)(C)C1)N(N=O)[CH]2C[CH](C)CC(C)(C)C2                                                                                                                                                                                 :      1.9449:      4.4290:      5.9967:     -1.5677:      0.0001:    YES   
*:          24631:CCCCCC[C](C)(O)C#C[C](C)(O)CCCCCC                                                                                                                                                                                                    :      2.5629:      6.1200:      6.6799:     -0.5599:      0.0001:    YES   
*:          24635:CCCCCCCCCCCCCC[CH]1CCC(=O)O1                                                                                                                                                                                                         :      0.3177:      2.2660:      4.1977:     -1.9317:      0.0000:    YES   
*:          24640:CCCCCCCCCCCC[CH](C(C)=O)C(=O)OCC                                                                                                                                                                                                     :      1.3724:      5.3290:      5.3637:     -0.0347:      0.0000:    YES   
*:          24645:CCCCCCCCC[CH](C)C(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                  :      2.8792:      4.7800:      7.0296:     -2.2496:      0.0000:    YES   
*:          24647:CCCCCCC(=O)C[CH](O)[CH](O)CCCCCCCC(O)=O                                                                                                                                                                                              :      6.6018:     13.5850:     11.1450:      2.4400:      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   
*:          24664:CCCCCCCCCC1=NC(C)(C)CN1C(C)(C)CO                                                                                                                                                                                                     :      2.4575:      8.6880:      6.5634:      2.1246:      0.0000:    YES   
*:          24665:C(CCCCCN1CCOCC1)CCCCN2CCOCC2                                                                                                                                                                                                         :      3.5625:     10.9630:      7.7850:      3.1780:      0.0000:    YES   
*:          24669:OCCN(CCO)C(=O)CCCCCCCCC(=O)N(CCO)CCO                                                                                                                                                                                                 :      9.2728:     17.5990:     14.0979:      3.5011:      0.0000:    YES   
*:          24670:CCCC[CH](CC)C=NNC(=N)C(=N)NN=C[CH](CC)CCCC                                                                                                                                                                                           :      5.3627:      9.4530:      9.7751:     -0.3221:      0.0001:    YES   
*:          24673:CCCCCCCCC[CH]1OC[CH](CC)[CH](CCC)O1                                                                                                                                                                                                  :     -0.4198:      2.8070:      3.3824:     -0.5754:      0.0000:    YES   
*:          24675:CCCCCC[CH](O)CC=CCCCCCCCCO                                                                                                                                                                                                           :      0.8622:      4.9710:      4.7997:      0.1713:      0.0000:    YES   
*:          24682:CCCCCCCCC[CH]1OCC(C)(C)[CH](O1)C(C)C                                                                                                                                                                                                 :      0.2845:      2.8070:      4.1610:     -1.3540:      0.0000:    YES   
*:          24686:CCCCCCCCCCCCCCCC[CH](O)C(O)=O                                                                                                                                                                                                        :      2.8217:      5.1000:      6.9659:     -1.8659:      0.0000:    YES   
*:          24687:CCCCCC[CH](O)CCCCCCCCCCC(O)=O                                                                                                                                                                                                        :      2.8217:      8.7300:      6.9659:      1.7641:      0.0000:    YES   
*:          24694:CCCCCCCCCCCCCCCC(=O)NCCO                                                                                                                                                                                                             :      2.0504:     10.2010:      6.1133:      4.0877:      0.0000:    YES   
*:          24700:CCN(CC)CCNC(=O)CCCCC(=O)NCCN(CC)CC                                                                                                                                                                                                   :     10.4420:     16.3880:     15.3905:      0.9975:      0.0000:    YES   
*:          24701:CCCCCCCCCC(CO)CCCCCCC                                                                                                                                                                                                                :     -1.0170:      3.2780:      2.7222:      0.5558:      0.0000:    YES   
*:          24715:CCCCN(CCCC)CCCCCCCCCCO                                                                                                                                                                                                               :      0.7282:      7.0290:      4.6515:      2.3775:      0.0000:    YES   
*:          24717:CCCCCCCCCCSCN(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                                      :     11.6653:     12.2010:     16.7428:     -4.5418:      0.0001:    YES   
*:          24723:CCCCNCCCN(CCCC)CCCNCCCC                                                                                                                                                                                                              :      5.7911:     10.1300:     10.2487:     -0.1187:      0.0000:    YES   
*:          24724:CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1                                                                                                                                                                                                 :     11.8970:     13.2010:     16.9990:     -3.7980:      0.0001:    YES   
*:          24726:[O-][N+](=O)C1=CC=C2C(=C1)C(=NC3=CC=CC=C3)C4=CC(=CC(=C24)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                   :      9.2403:     12.8830:     14.0620:     -1.1790:      0.0002:    YES   
*:          24729:[O-][N+](=O)C1=CC=C2C3=CC=CC=C3C(=NC4=CC=CC=C4)C2=C1                                                                                                                                                                                 :      6.3678:      7.9630:     10.8863:     -2.9233:      0.0001:    YES   
*:          24731:[O-][N+](=O)C1=CC(=C(NN=C2C3=C(C=CC=C3)C4=CC=CC=C24)C=C1)[N+]([O-])=O                                                                                                                                                                :      8.6199:     11.4050:     13.3761:     -1.9711:      0.0002:    YES   
*:          24733:CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C4=C(C=CC=C4)C=C3                                                                                                                                                                                      :      5.2905:      9.4660:      9.6953:     -0.2293:      0.0001:    YES   
*:          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   
*:          24742:OC1=CC=C(C=C1)N=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                          :      4.4781:      9.5410:      8.7972:      0.7438:      0.0001:    YES   
*:          24743:O=C(N1C2=CC=CC=C2C3=CC=CC=C13)C4=CC=CC=C4                                                                                                                                                                                            :      4.0516:      8.6600:      8.3256:      0.3344:      0.0001:    YES   
*:          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   
*:          24750:[O-][N+](=O)C1=CC=C(SC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C=C1                                                                                                                                                                              :      5.4875:     10.3510:      9.9132:      0.4378:      0.0001:    YES   
*:          24754:[O-][N+](=O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)[N+]([O-])=O)C3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                       :      6.8727:     11.6230:     11.4445:      0.1785:      0.0001:    YES   
*:          24759:C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CC=NC=C4                                                                                                                                                                                            :      5.1193:      8.3980:      9.5061:     -1.1081:      0.0001:    YES   
*:          24763:CC(=O)NC1=CC2=C(C=C1)C3=CC=C(C=C3C2)N4C(=O)C=CC4=O                                                                                                                                                                                   :     10.9395:     14.9360:     15.9405:     -1.0045:      0.0001:    YES   
*:          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   
*:          24778:O=C(C=CC1=C2C=CC=CC2=CC=C1)C3=CC=CC=C3                                                                                                                                                                                               :      2.7530:      7.6460:      6.8901:      0.7559:      0.0001:    YES   
*:          24782:O=C1C[CH](C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3O1                                                                                                                                                                                          :      3.0397:      6.6040:      7.2070:     -0.6030:      0.0001:    YES   
*:          24789:OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)=C3C=CC(=O)C=C3                                                                                                                                                                                       :      6.9595:     15.7240:     11.5404:      4.1836:      0.0001:    YES   
*:          24790:OC(=O)C(=CC1=CC=C(O)C=C1)C2=C3C=CC=CC3=CC=C2                                                                                                                                                                                         :      6.6084:     14.2310:     11.1523:      3.0787:      0.0001:    YES   
*:          24795:OC1=CC=C(C=C1)C2(OS(=O)(=O)C3=CC=CC=C23)C4=CC=C(O)C=C4                                                                                                                                                                               :     10.2848:     16.6820:     15.2166:      1.4654:      0.0001:    YES   
*:          24799:NC1(C2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                            :      4.9869:      8.8570:      9.3597:     -0.5027:      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   
*:          24812:CC1=CC(=C(C(C2=CC=C(C=C2)[N+]([O-])=O)C3=C(O)C=C(C)OC3=O)C(=O)O1)O                                                                                                                                                                   :     13.2614:     12.6820:     18.5074:     -5.8254:      0.0001:    YES   
*:          24815:[N-]=[N+]=N[CH](C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                 :      3.3484:      7.0520:      7.5483:     -0.4963:      0.0001:    YES   
*:          24817:NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=C12)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                 :     27.4090:     33.4510:     34.1481:     -0.6971:      0.0003:    YES   
*:          24821:C(C1=C2C=CC=CC2=NC=C1)[N+]3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                                       :     11.2241:     15.8210:     16.2551:     -0.4341:      0.0001:    YES   
*:          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   
*:          24829:O=C(N(NC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      7.2801:     10.5800:     11.8949:     -1.3149:      0.0001:    YES   
*:          24830:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=CC=C3                                                                                                                                                                                   :      7.7984:     11.7930:     12.4679:     -0.6749:      0.0001:    YES   
*:          24832:OC(=O)[CH](CC1=CC=CC=C1)NC(=O)C2=NC3=C(C=CC=C3)C=C2                                                                                                                                                                                  :      8.7601:     17.0050:     13.5311:      3.4739:      0.0001:    YES   
*:          24842:NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(O)(=O)=O                                                                                                                                                                          :     14.7407:     21.2600:     20.1428:      1.1172:      0.0001:    YES   
*:          24844:C(SC1=NC=NC2=C1N(CC3=CC=CC=C3)C=N2)C4=CC=CC=C4                                                                                                                                                                                       :      7.9426:     10.5040:     12.6273:     -2.1233:      0.0001:    YES   
*:          24845:C(SC1=NC2=C(N=CN2)C(=N1)SCC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                    :      8.6010:     11.7800:     13.3552:     -1.5752:      0.0002:    YES   
*:          24846:CC1=C(C=CC=C1)C2=NC3=C(N)N=C(N=C3N=C2N)C4=CC=CC=C4                                                                                                                                                                                   :     10.5800:     18.9030:     15.5431:      3.3599:      0.0001:    YES   
*:          24850:O=C(NNC(=O)C1=CC=NC=C1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                                                                  :     14.1051:     20.7140:     19.4402:      1.2738:      0.0001:    YES   
*:          24851:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)SCC4=C(C=CC=C4)[N+]([O-])=O                                                                                                                                                                        :     11.4170:     12.8100:     16.4684:     -3.6584:      0.0002:    YES   
*:          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   
*:          24856:COC1=C(OCOC2=C(OC)C=C(C=C2)C(=O)C(O)=O)C=CC(=C1)C(=O)C(O)=O                                                                                                                                                                          :     14.0851:     22.5090:     19.4181:      3.0909:      0.0001:    YES   
*:          24857:CC1=C2C=CC=CC2=C(CC3=C(C=CC=C3)C(O)=O)C=C1                                                                                                                                                                                           :      5.5468:      8.9830:      9.9787:     -0.9957:      0.0001:    YES   
*:          24858:OOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      2.0549:      8.4450:      6.1183:      2.3267:      0.0001:    YES   
*:          24859:OC1=C(C=CC=C1)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      5.5357:     12.8330:      9.9664:      2.8666:      0.0001:    YES   
*:          24861:O=S(=O)(SC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      3.1107:      7.9030:      7.2855:      0.6175:      0.0001:    YES   
*:          24868:COC(=O)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)C(O)=O                                                                                                                                                                          :     11.0533:     13.7140:     16.0663:     -2.3523:      0.0001:    YES   
*:          24870:SC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                              :      2.8816:      5.8630:      7.0322:     -1.1692:      0.0001:    YES   
*:          24878:OC(CC1=CC=CC=N1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      3.3037:     11.6090:      7.4988:      4.1102:      0.0001:    YES   
*:          24881:O=C([CH](C1=CC=CC=C1)[N+]2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      8.9610:     14.7900:     13.7532:      1.0368:      0.0001:    YES   
*:          24882:O=C1[CH](CCC2=C1C=CC3=C2C=CC=C3)[N+]4=CC=CC=C4                                                                                                                                                                                       :      9.7157:     14.9000:     14.5875:      0.3125:      0.0001:    YES   
*:          24883:OC(CC1=CC=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      4.2347:     11.6090:      8.5282:      3.0808:      0.0001:    YES   
*:          24887:C1OC2=CC=C3C=CC=CC3=C2CN1CC4=CC=CC=C4                                                                                                                                                                                                :      5.3198:      8.0400:      9.7277:     -1.6877:      0.0001:    YES   
*:          24892:CCOC(=O)C1=C2C=C(C)C=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                                          :      5.1046:      9.3020:      9.4898:     -0.1878:      0.0001:    YES   
*:          24894:O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC(=C3)N4CCCCC4                                                                                                                                                                                         :      6.2569:     10.2830:     10.7638:     -0.4808:      0.0001:    YES   
*:          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   
*:          24896:CC1=CC(=C(NC(=O)C2=CC3=C(C=CC=C3)C=C2O)C=C1)C                                                                                                                                                                                        :      7.8947:     10.7210:     12.5743:     -1.8533:      0.0001:    YES   
*:          24900:CCOC=C1N=C(OC1=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      5.3741:      7.0460:      9.7878:     -2.7418:      0.0001:    YES   
*:          24905:COC1=CC=C(C=C1OC)C(=O)NC2=C3C=CC=CC3=CC=C2O                                                                                                                                                                                          :      8.3222:     16.3630:     13.0470:      3.3160:      0.0001:    YES   
*:          24907:COC1=CC(=C(OC)C=C1)NC(=O)C2=CC3=C(C=CC=C3)C=C2O                                                                                                                                                                                      :      9.2481:     13.2620:     14.0705:     -0.8085:      0.0001:    YES   
*:          24908:CCOC(=O)[C](CC1=CC=CC=C1)(OC(=O)C2=CC=CC=C2)C#N                                                                                                                                                                                      :      7.0999:      6.6420:     11.6957:     -5.0537:      0.0001:    YES   
*:          24914:NC1=CC=C(C=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3                                                                                                                                                                                       :      7.5782:     12.2200:     12.2245:     -0.0045:      0.0001:    YES   
*:          24917:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN=CC2=C3C=CC=CC3=CC=C2                                                                                                                                                                                 :     11.0834:     13.9910:     16.0995:     -2.1085:      0.0001:    YES   
*:          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   
*:          24923:CC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NCC4=CC=CC=C4                                                                                                                                                                                       :      9.4934:     16.3090:     14.3417:      1.9673:      0.0001:    YES   
*:          24924:NC1=NC2=C(N=CN2CC3=CC=CC=C3)C(=N1)SCC4=CC=CC=C4                                                                                                                                                                                      :     10.1594:     10.4060:     15.0780:     -4.6720:      0.0001:    YES   
*:          24930:C1CN(CCO1)C2=C(N=C3C=CC=CC3=C2)C4=CC=CC=C4                                                                                                                                                                                           :      6.5453:     11.2400:     11.0826:      0.1574:      0.0001:    YES   
*:          24944:C[CH]1C(=O)C(=C(C2=CC=CC=C2)[C]1(O)C3=CC=CC=C3)C                                                                                                                                                                                     :      5.1057:     11.3050:      9.4910:      1.8140:      0.0001:    YES   
*:          24947:CC1=C(C=C2CCCCC2=C1)C(=O)C3=C(C=CC=C3)C(O)=O                                                                                                                                                                                         :      5.9601:     10.3890:     10.4356:     -0.0466:      0.0001:    YES   
*:          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   
*:          24964:COC1=C(O)C=CC(=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C                                                                                                                                                                                         :     12.1544:     17.6820:     17.2835:      0.3985:      0.0001:    YES   
*:          24971:COC1=CC2=CC=C[N+](=C2C=C1)CC(=O)C3=CC=C(SC)C=C3                                                                                                                                                                                      :     10.9675:     17.4720:     15.9715:      1.5005:      0.0001:    YES   
*:          24976:COC1=CC(=CC(=C1OC)OC)C2=NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                                         :      7.8622:     11.4320:     12.5384:     -1.1064:      0.0001:    YES   
*:          24978:CC[N+]1=C2C=C(N)C3=C(C=CC=C3)C2=NC4=CC(=CC=C14)C                                                                                                                                                                                     :     13.6483:     16.5230:     18.9351:     -2.4121:      0.0002:    YES   
*:          24982:CN(CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CCOC(=O)C2=CC=C(C=C2)[N+]([O-])=O                                                                                                                                                               :      9.4473:     15.6520:     14.2908:      1.3612:      0.0001:    YES   
*:          24983:NC1=NC(=C2N=C(CNC3=CC=C(C=C3)C(=O)N[CH](CCC(O)=O)C(O)=O)C=NC2=N1)O                                                                                                                                                                   :     22.5359:     32.6560:     28.7607:      3.8953:      0.0001:    YES   
*:          24986:CN1CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                          :      7.3102:     13.4490:     11.9282:      1.5208:      0.0001:    YES   
*:          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   
*:          24995:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3C                                                                                                                                                                                            :      9.3565:      8.7500:     14.1904:     -5.4404:      0.0002:    YES   
*:          24997:CC1=C(NC(=O)NCC2=CC=CO2)C=CC(=C1)NC(=O)NCC3=CC=CO3                                                                                                                                                                                   :     15.7000:     21.7850:     21.2034:      0.5816:      0.0001:    YES   
*:          24998:OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(SCC=CC4=CC=CC=C4)N=CN=C23                                                                                                                                                                       :     13.9704:     19.6780:     19.2912:      0.3868:      0.0002:    YES   
*:          25000:CC1=CC(C)(C)NC(=S)N1C2=CC=C(C=C2)N=NC3=CC=CC=C3                                                                                                                                                                                      :      6.9147:      7.5700:     11.4910:     -3.9210:      0.0001:    YES   
*:          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   
*:          25010:CCC(=CC1=CC=C(OC)C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                           :      4.7699:      8.7720:      9.1198:     -0.3478:      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   
*:          25021:OC[CH]1O[CH](O[CH]2CO[CH](O[CH]12)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                            :      8.7382:     15.2470:     13.5068:      1.7402:      0.0001:    YES   
*:          25022:CCCOC1=CC(=C(C(=C1)C)C(=O)OC2=C(C=CC=C2)C(O)=O)C                                                                                                                                                                                     :      7.7510:     10.4840:     12.4155:     -1.9315:      0.0001:    YES   
*:          25026:COC1=CC=C(C=CC(=O)C2=C(OC)C=C(OC)C(=C2O)OC)C=C1                                                                                                                                                                                      :      8.7049:     12.4290:     13.4701:     -1.0411:      0.0001:    YES   
*:          25030:C[N+]1=C(C=CC2=CC=CC=C2)C(C)(C)C3=C1C=CC=C3                                                                                                                                                                                          :      8.3671:     12.3540:     13.0966:     -0.7426:      0.0001:    YES   
*:          25032:CC1=CC2=C(C=CC=C2)C=[N+]1CCCC3=CC=CC=C3                                                                                                                                                                                              :      8.5768:     11.6360:     13.3284:     -1.6924:      0.0001:    YES   
*:          25035:CC(C)C1=CC(=C(C)C=C1O)N=CC=CC2=CC=CC=C2                                                                                                                                                                                              :      3.0867:      7.7960:      7.2590:      0.5370:      0.0000:    YES   
*:          25038:O=C(CN1CCCCC1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                               :      3.4295:      8.1140:      7.6379:      0.4761:      0.0001:    YES   
*:          25039:CCC1=CC=C(C=C1)C(=O)CN2CCCC3=C2C=CC=C3                                                                                                                                                                                               :      4.8151:      6.6680:      9.1698:     -2.5018:      0.0001:    YES   
*:          25042:COC1=CC2=C3C=CC=CC3=C(C=C2C=C1)[CH](O)CN(C)C                                                                                                                                                                                         :      7.5961:     13.0930:     12.2443:      0.8487:      0.0001:    YES   
*:          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   
*:          25050:O=C([CH](CC1=CC=CC=C1)N2CCOCC2)C3=CC=CC=C3                                                                                                                                                                                           :      4.0413:     10.1470:      8.3143:      1.8327:      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   
*:          25055:COC1=CC=C2[CH]3CC4=C5C(=C(OC)C=C4)O[CH]1[C]25CCN3C                                                                                                                                                                                   :      6.8927:      9.7880:     11.4667:     -1.6787:      1.0003:          No
*:          25057:C[CH](OC(C)=O)C(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                       :      6.2041:     11.1050:     10.7053:      0.3997:      0.0001:    YES   
*:          25064:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=CC(=O)C(=CC=C23)O)OC                                                                                                                                                                                :     11.0213:     13.9830:     16.0309:     -2.0479:      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   
*:          25066:CCOC(=O)C1=CC=C(C=C1)N(C[CH]2CO2)S(=O)(=O)C3=CC=C(C)C=C3                                                                                                                                                                             :      8.7347:     10.0110:     13.5030:     -3.4920:      0.0001:    YES   
*:          25071:NC(=O)CCN(CCC(N)=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2                                                                                                                                                                                       :     10.2538:     15.7670:     15.1824:      0.5846:      0.0001:    YES   
*:          25081:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C                                                                                                                                                                                          :      5.0963:      9.6360:      9.4806:      0.1554:      0.0001:    YES   
*:          25092:CCN(CC)CCOC(=O)N1C2=C(SC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                          :      7.3198:     11.4620:     11.9388:     -0.4768:      0.0001:    YES   
*:          25094:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCNC[CH](O)CO)C=C1                                                                                                                                                                                      :     12.1368:     19.5070:     17.2641:      2.2429:      0.0001:    YES   
*:          25104:CCOC1=C(C=CC=C1)C=NNC(=O)NN=CC2=C(OCC)C=CC=C2                                                                                                                                                                                        :      9.5202:     12.9790:     14.3714:     -1.3924:      0.0001:    YES   
*:          25106:COC1=C(OC)C=C(C=C1)C=NNC(=S)NN=CC2=CC(=C(OC)C=C2)OC                                                                                                                                                                                  :     10.6668:     13.0450:     15.6390:     -2.5940:      0.0001:    YES   
*:          25113:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3C=C2)O                                                                                                                                                                                  :      3.7435:      9.7620:      7.9850:      1.7770:      0.0002:    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   
*:          25121:CCOC(=O)[CH](CC)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      4.6108:      9.8860:      8.9439:      0.9421:      0.0001:    YES   
*:          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   
*:          25137:OC(CN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      3.9325:     10.9240:      8.1940:      2.7300:      0.0001:    YES   
*:          25144:CN(C)C[CH](C1=CC(=C(C)C=C1)C)C(=O)C2=CC=CC=C2                                                                                                                                                                                        :      3.7108:      9.1970:      7.9489:      1.2481:      0.0001:    YES   
*:          25146:O[CH]([CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      4.2656:     10.9240:      8.5622:      2.3618:      0.0001:    YES   
*:          25149:C[CH](CC(C(O)=O)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C                                                                                                                                                                                       :      6.3738:     11.3830:     10.8930:      0.4900:      0.0001:    YES   
*:          25154:CCN(CC)C[CH](OC1=CC=CC=C1)C(=O)C2=CC=CC=C2                                                                                                                                                                                           :      5.3059:      9.4570:      9.7123:     -0.2553:      0.0001:    YES   
*:          25157:O[CH](CN1CCOCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      5.1869:     12.9790:      9.5808:      3.3982:      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   
*:          25161:CCCCN[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                                           :      5.3059:      9.3060:      9.7123:     -0.4063:      0.0001:    YES   
*:          25169:CCN1CCO[C](O)([CH]1C2=CC=CC=C2)C3=CC=C(OC)C=C3                                                                                                                                                                                       :      8.3850:     14.3300:     13.1164:      1.2136:      0.0001:    YES   
*:          25172:COC1=CC2=C(C=C1)C3=C(OC)C(=C(OC)C=C3CC[CH]2N)OC                                                                                                                                                                                      :      8.4012:     12.4290:     13.1343:     -0.7053:      0.0001:    YES   
*:          25176:CCOC(=O)CCC1=C(NC2=C1C(=CC=C2)C(=O)OCC)C(=O)OCC                                                                                                                                                                                      :      9.9532:     12.5230:     14.8501:     -2.3271:      0.0001:    YES   
*:          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   
*:          25181:COC1=CC2=C(NCCNC[CH](C)O)C3=C(C=CC=C3)N=C2C=C1                                                                                                                                                                                       :     10.6733:     19.2250:     15.6462:      3.5788:      0.0001:    YES   
*:          25183:CCN(CC)C1=CC(=C(C=C1)N=C2C=CC(=O)C(=C2)NC(C)=O)C                                                                                                                                                                                     :      9.0485:     13.0970:     13.8500:     -0.7530:      0.0001:    YES   
*:          25185:COC1=CC2=C(NCCNC[CH](O)CO)C3=C(C=CC=C3)N=C2C=C1                                                                                                                                                                                      :     12.2386:     20.6620:     17.3767:      3.2853:      0.0001:    YES   
*:          25189:CN1CCC[CH](C1)NC(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.4059:     10.2560:      9.8229:      0.4331:      0.0001:    YES   
*:          25190:NCC(CN1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                                :      5.0501:     10.4750:      9.4296:      1.0454:      0.0001:    YES   
*:          25195:C[CH]1CN(CCN1)CC(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                          :      8.0605:     14.6930:     12.7577:      1.9353:      0.0001:    YES   
*:          25197:CCOC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                                               :      6.1214:      9.8010:     10.6139:     -0.8129:      0.0001:    YES   
*:          25204:CCN(CC)C[CH](OC(=O)C1=CC=C(N)C=C1)C2=CC=CC=C2                                                                                                                                                                                        :      7.4293:     11.9390:     12.0598:     -0.1208:      0.0001:    YES   
*:          25206:CCOC1=CC=C(NC(=O)NC2=CC(=CC=C2C)C(C)C)C=C1                                                                                                                                                                                           :      7.0812:     10.7280:     11.6750:     -0.9470:      0.0001:    YES   
*:          25210:CCOC(=O)C1=C(C)NC(=C1C)C=C2N=C(C)C(=C2C)C(=O)OCC                                                                                                                                                                                     :      7.8542:     10.7400:     12.5296:     -1.7896:      0.0001:    YES   
*:          25214:CCCCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCS(O)(=O)=O)C=C2                                                                                                                                                                           :     14.8963:     19.2600:     20.3148:     -1.0548:      0.0001:    YES   
*:          25223:CC1=CC(=C(C=C1C)N=NC2=CC=C(C=C2)[N+]([O-])=O)NC[CH](O)[CH](O)[CH](O)CO                                                                                                                                                               :     15.1473:     18.5170:     20.5924:     -2.0754:      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   
*:          25234:CC[CH]([CH](CC)C1=CC=C(O)C=C1)C2=CC=C(C)C=C2                                                                                                                                                                                         :      2.3873:      6.6440:      6.4858:      0.1582:      0.0001:    YES   
*:          25236:CC1=CC(=CC2=C1[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3C=C2)O                                                                                                                                                                                :      4.6677:     10.7800:      9.0068:      1.7732:      0.0002:    YES   
*:          25239:CC(C)=CCC[C](C)(OC(=O)C=CC1=CC=CC=C1)C=C                                                                                                                                                                                             :      2.4303:      4.3870:      6.5333:     -2.1463:      0.0000:    YES   
*:          25242:C[C]12CC(=O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O                                                                                                                                                                                :      3.1183:     10.8510:      7.2939:      3.5571:      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   
*:          25248:CC12CC3OC34C(CCC5=CC(=O)CCC45C)C1CCC2=O                                                                                                                                                                                              :      3.8473:     10.3440:      8.0999:      2.2441:      0.0003:    YES   
*:          25250:C[C]12CC[C]3(O)[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                                                                                                                 :      4.6360:     12.2000:      8.9718:      3.2282:      0.0002:    YES   
*:          25251:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O                                                                                                                                                                             :      4.4775:     12.2000:      8.7966:      3.4034:      0.0002:    YES   
*:          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   
*:          25255:C[C]12CCC(=O)C=C1CC[CH]3[CH]4C[CH](O)C(=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                                        :      5.6324:     11.6600:     10.0733:      1.5867:      0.0002:    YES   
*:          25256:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC(=O)O2                                                                                                                                                                          :      6.6472:     11.6520:     11.1952:      0.4568:      0.0002:    YES   
*:          25261:CCN(CC)CCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                   :      2.6150:      6.1310:      6.7375:     -0.6065:      0.0000:    YES   
*:          25263:CCN(CC)[CH](C)[CH](O)C1=C2CCC3=C2C(=CC=C3)C=C1                                                                                                                                                                                       :      6.1153:     10.7540:     10.6071:      0.1469:      0.0001:    YES   
*:          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   
*:          25276:CCN(CC)CCCOC(=O)CC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                 :      4.2843:      8.6720:      8.5830:      0.0890:      0.0000:    YES   
*:          25279:CC[CH](CO)N[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                         :      5.0453:     12.1380:      9.4242:      2.7138:      0.0001:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                                         :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    YES   
*:          25284:CCCCCCCNC1=C(OCC)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                              :      6.2467:     10.0530:     10.7525:     -0.6995:      0.0000:    YES   
*:          25298:CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C                                                                                                                                                       :     20.8571:     24.5990:     26.9047:     -2.3057:      0.0002:    YES   
*:          25301:CN(CC(O)CN(C)CC1=CC=CC=C1)CC2=CC=CC=C2                                                                                                                                                                                               :      7.6443:     14.1190:     12.2975:      1.8215:      0.0001:    YES   
*:          25302:CC[CH](O)[C](CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                        :      5.2405:     13.3280:      9.6401:      3.6879:      0.0001:    YES   
*:          25303:CCCCN(CCCC)C1=CC(=C2C=CC=CC2=N1)C(C)=O                                                                                                                                                                                               :      3.6806:      9.9630:      7.9155:      2.0475:      0.0001:    YES   
*:          25308:[O-][N+](=O)C1=CC=CC(=C1)C(=O)N(C2CCCCC2)C3CCCCC3                                                                                                                                                                                    :      6.1251:      9.8570:     10.6180:     -0.7610:      0.0001:    YES   
*:          25311:CCOC(=O)C1=C(C)C(=C(C)N1)CC2=C(C)NC(=C2C)C(=O)OCC                                                                                                                                                                                    :      8.9012:     12.8300:     13.6871:     -0.8571:      0.0001:    YES   
*:          25312:CCOC(=O)C1=C(C)NC(=C1C)CC2=C(C)C(=C(C)N2)C(=O)OCC                                                                                                                                                                                    :      8.6560:     12.8300:     13.4160:     -0.5860:      0.0001:    YES   
*:          25315:C1CCCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCCCC4                                                                                                                                                                                             :      7.8839:      9.9910:     12.5624:     -2.5714:      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   
*:          25321:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)[CH](S)CC[CH]4[CH]3CC2                                                                                                                                                                                 :      1.1939:      4.6970:      5.1664:     -0.4694:      0.0002:    YES   
*:          25322:CS[CH]1CC[CH]2[CH]3CCC4=C(C=CC(=C4)O)[CH]3CC[C]12C                                                                                                                                                                                   :      4.0050:      7.9750:      8.2741:     -0.2991:      0.0002:    YES   
*:          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   
*:          25326:CC(C)[CH]1CC[C](C)(C1)C(=O)OCC=CC2=CC=CC=C2                                                                                                                                                                                          :      1.8953:      4.3580:      5.9418:     -1.5838:      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   
*:          25345:CCOC(=O)C([CH](CC(=O)C(C)C)C1=CC=CC=C1)C(=O)OCC                                                                                                                                                                                      :      4.7438:      9.9070:      9.0910:      0.8160:      0.0000:    YES   
*:          25347:CC1=CC=C(C=C1)S(=O)(=O)O[CH]2[CH](O[CH]3OC(C)(C)O[CH]23)[CH]4COC(C)(C)O4                                                                                                                                                             :     11.2270:     16.2370:     16.2583:     -0.0213:      0.0002:    YES   
*:          25349:CC1=CC(=C(C[N+](C)(C)CC2=CC=CC=C2)C(=C1)C)C                                                                                                                                                                                          :      7.1612:     14.6360:     11.7634:      2.8726:      0.0000:    YES   
*:          25352:CC[N+](C)(CC)[CH](CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      6.7357:     14.3960:     11.2931:      3.1029:      0.0001:    YES   
*:          25363:COC1=CC2=C(NCCCN(C)C)C3=C(CCCC3)N=C2C=C1                                                                                                                                                                                             :      7.3471:     13.5830:     11.9689:      1.6141:      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   
*:          25375:CN1CC[C](O)([CH](CCC(=O)N2CCCC2)C1)C3=CC=CC=C3                                                                                                                                                                                       :      7.5564:     15.9550:     12.2004:      3.7546:      0.0001:    YES   
*:          25377:CCCCCCCCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                              :      6.4457:     10.3360:     10.9724:     -0.6364:      0.0001:    YES   
*:          25378:CC(C)COC(=O)C1=CC=C(NC(=O)CN2C[CH](C)O[CH](C)C2)C=C1                                                                                                                                                                                 :      9.0033:     13.9550:     13.8000:      0.1550:      0.0001:    YES   
*:          25379:CCCCCCCCCCCCSC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                            :      4.0829:      8.3630:      8.3603:      0.0027:      0.0001:    YES   
*:          25380:CCCC[CH](CC)COC(=O)C1=CC(=C(C(=C1)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O                                                                                                                                                                 :      3.4298:      7.9960:      7.6383:      0.3577:      0.0001:    YES   
*:          25386:CCC1=CC2=C(C=C1C(C)=O)C(C)(C)C[CH](C)C2(C)C                                                                                                                                                                                          :      0.6501:      4.2510:      4.5652:     -0.3142:      0.0000:    YES   
*:          25388:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2S                                                                                                                                                                                  :      1.1745:      5.4660:      5.1450:      0.3210:      0.0002:    YES   
*:          25394:C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C                                                                                                                                                                                  :      3.4322:      8.4520:      7.6409:      0.8111:      0.0002:    YES   
*:          25407:C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CCC(=O)O2                                                                                                                                                                               :      3.3298:      6.6290:      7.5277:     -0.8987:      0.0002:    YES   
*:          25411:CCCCCC(=CC1=CC=CC=C1)[CH]2OC[CH](COCC)O2                                                                                                                                                                                             :      2.4782:      6.8790:      6.5863:      0.2927:      0.0000:    YES   
*:          25412:CCCCCCC(C(=O)OCC)(C(=O)OCC)C1=CC=CC=C1                                                                                                                                                                                               :      4.1414:      6.4880:      8.4250:     -1.9370:      0.0000:    YES   
*:          25414:CCCCCCC1CCN(CC1)CC(=O)C2=CC=CC=C2                                                                                                                                                                                                    :      2.8340:      6.2610:      6.9796:     -0.7186:      0.0000:    YES   
*:          25418:CC[N+](CC)(CC)CCOCC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                                :      7.1068:     16.1220:     11.7033:      4.4187:      0.0000:    YES   
*:          25419:CC1=CC2=C(C(=C1)C)[C](O)(CC(C)(C)C2)[CH]3CCCCN3                                                                                                                                                                                      :      5.3090:      9.9070:      9.7158:      0.1912:      0.0001:    YES   
*:          25420:CCN(CC)CCSC(=O)[CH](C1CCCC1)C2=CC=CC=C2                                                                                                                                                                                              :      3.8542:      7.9750:      8.1074:     -0.1324:      0.0001:    YES   
*:          25421:CCN(CC)CCOC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                 :      3.4711:      7.5240:      7.6839:     -0.1599:      0.0000:    YES   
*:          25426:CC(C)CC[C](O)(C(=O)OCCN1CCCC1)C2=CC=CC=C2                                                                                                                                                                                            :      6.1712:      8.3320:     10.6689:     -2.3369:      0.0001:    YES   
*:          25427:CCCOC1=CC(=C(C(=O)OCCCN2CCCC2)C(=C1)C)C                                                                                                                                                                                              :      5.2366:      8.5240:      9.6357:     -1.1117:      0.0000:    YES   
*:          25428:CC(C)OC1=CC(=C(C(=O)OC[CH](C)N2CCCC2)C(=C1)C)C                                                                                                                                                                                       :      5.5909:      8.5240:     10.0274:     -1.5034:      0.0001:    YES   
*:          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   
*:          25431:CCN(CC)CC[C](C(O)=O)(C1=CC=CC=C1)C2(O)CCCC2                                                                                                                                                                                          :      7.8582:     14.3440:     12.5340:      1.8100:      0.0001:    YES   
*:          25437:CC1=C(C)C=C(NC[CH]2OC(C)(C)O[CH]2[CH]3COC(C)(C)O3)C=C1                                                                                                                                                                               :      7.2119:     12.2920:     11.8195:      0.4725:      0.0001:    YES   
*:          25439:CCCCOC(=O)C[CH](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCCCC                                                                                                                                                                                  :      6.2608:      9.0750:     10.7681:     -1.6931:      0.0001:    YES   
*:          25441:COC1=CC(=C2N=CC=CC2=C1)NCCN(CC(C)C)C(C)C                                                                                                                                                                                             :      6.2437:     13.0670:     10.7491:      2.3179:      0.0001:    YES   
*:          25445:CCCNCCCCCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                                   :      8.1252:     13.2850:     12.8291:      0.4559:      0.0001:    YES   
*:          25451:CCCN(CCC)C[CH](O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                           :     10.0448:     17.5030:     14.9514:      2.5516:      0.0001:    YES   
*:          25453:NCCCN1CCN(CCCNC2=C3N=CC=CC3=CC=C2)CC1                                                                                                                                                                                                :     10.1875:     19.6090:     15.1091:      4.4999:      0.0001:    YES   
*:          25455:CCCCCCCCCCCCN1C=NC2=C1C=CC=C2                                                                                                                                                                                                        :      2.4181:      3.7520:      6.5198:     -2.7678:      0.0000:    YES   
*:          25458:CCN(CC)CCNC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                                 :      5.7937:     11.3790:     10.2517:      1.1273:      0.0001:    YES   
*:          25459:CC1=CC(=C(O)C(=C1)CN2CCCCC2)CN3CCCCC3                                                                                                                                                                                                :      7.4873:     12.7060:     12.1240:      0.5820:      0.0001:    YES   
*:          25467:CCCCCOC(=O)C1=CC=C(NC(=O)CCN(CC)CC)C=C1                                                                                                                                                                                              :      6.5232:     12.8450:     11.0581:      1.7869:      0.0000:    YES   
*:          25471:CCCCN(CCCC)CCOC(=O)C1=C(C)C(=CC=C1C)[N+]([O-])=O                                                                                                                                                                                     :      4.1346:      9.2210:      8.4174:      0.8036:      0.0001:    YES   
*:          25476:C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2                                                                                                                                                                                    :     -0.4845:      3.7590:      3.3108:      0.4482:      0.0002:    YES   
*:          25477:CCCCCCCCCC1=CC=C(OC(=O)CCC)C=C1                                                                                                                                                                                                      :      1.1981:      2.9140:      5.1710:     -2.2570:      0.0000:    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   
*:          25487:CCCCC1(CC)COC(OC1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                                 :      1.5110:      4.5950:      5.5170:     -0.9220:      0.0000:    YES   
*:          25489:C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC(=O)C2                                                                                                                                                                              :      2.6079:      8.1960:      6.7296:      1.4664:      0.0002:    YES   
*:          25490:CCCCCCCCCCCCC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                                      :      1.8811:      5.5690:      5.9261:     -0.3571:      0.0000:    YES   
*:          25499:CCC[CH]1O[C](C)(CCC2=CC=C(OC)C=C2)OC[CH]1CC                                                                                                                                                                                          :      3.6934:      5.8660:      7.9296:     -2.0636:      0.0001:    YES   
*:          25500:COC1=CC=C(CC[C]2(C)OCC(C)(C)[CH](O2)C(C)C)C=C1                                                                                                                                                                                       :      2.7338:      5.8660:      6.8688:     -1.0028:      0.0001:    YES   
*:          25502:C[C]1(O)CC[CH]2[CH]3CCC(=O)[C](C)(CCC(O)=O)[CH]3CC[C]12C                                                                                                                                                                             :      6.3437:     13.0920:     10.8597:      2.2323:      0.0001:    YES   
*:          25504:CCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)O                                                                                                                                                                                                 :      5.2649:      6.4530:      9.6670:     -3.2140:      0.0000:    YES   
*:          25512:CC(C)(C)CC(C)(C)C1=CC(=C(O)C(=C1)O)CN2CCOCC2                                                                                                                                                                                         :      7.1971:     14.7570:     11.8031:      2.9539:      0.0001:    YES   
*:          25518:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)CN(CC)CC)C=C1                                                                                                                                                                                           :      9.0122:     15.0950:     13.8097:      1.2853:      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   
*:          25527:CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCSC(N)=N)C=C1                                                                                                                                                                                           :      4.9856:     11.7590:      9.3583:      2.4007:      0.0001:    YES   
*:          25535:C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1C[CH](O)C2                                                                                                                                                                            :      3.6879:      6.2150:      7.9236:     -1.7086:      0.0002:    YES   
*:          25536:CC[CH]1C[CH](C(C)=C)C(=C1C)CC[CH](C)OC(=O)C(C)C                                                                                                                                                                                      :      0.5843:      2.1100:      4.4924:     -2.3824:      0.0000:    YES   
*:          25544:CC(C)C1=CC(=C(CCN(C)C)C(=C1)C(C)C)C(C)C                                                                                                                                                                                              :      1.2502:      4.5410:      5.2287:     -0.6877:      0.0000:    YES   
*:          25547:CCN(CC)CC1=CC(=CC=C1O)C(C)(C)CC(C)(C)C                                                                                                                                                                                               :      3.1836:      8.3630:      7.3661:      0.9969:      0.0000:    YES   
*:          25548:CC(C)[CH]([CH](O)CC[N+]1(C)CCCCC1)C2=CC=CC=C2                                                                                                                                                                                        :      8.0815:     17.3580:     12.7808:      4.5772:      0.0001:    YES   
*:          25554:CCCCNC1=CC=C(C=C1)C(=O)NCCSCCN(CC)CC                                                                                                                                                                                                 :      9.1366:     15.8390:     13.9473:      1.8917:      0.0001:    YES   
*:          25559:CC[N+](CC)(CCC#CC[N+](CC)(CC)CC#C)CC#C                                                                                                                                                                                               :     11.7164:     19.5690:     16.7994:      2.7696:      0.0002:    YES   
*:          25564:CCCCCCCCCCCCCC[C]1(CCOC1=O)C(O)=O                                                                                                                                                                                                    :      2.6100:      7.3950:      6.7319:      0.6631:      0.0000:    YES   
*:          25568:CN1CCCC[CH]1C[C]2(O)CCCC[CH]2C3CCCCC3                                                                                                                                                                                                :      3.6084:      7.9710:      7.8358:      0.1352:      0.0001:    YES   
*:          25572:CCC[CH](C1CCCC1)C(=O)OCCN2[CH](C)CCC2(C)C                                                                                                                                                                                            :      2.9487:      6.0490:      7.1064:     -1.0574:      0.0000:    YES   
*:          25581:CCCC(=O)O[CH](C)CC[CH]1[CH](C)[CH](CC)C[CH]1C(C)C                                                                                                                                                                                    :      0.8866:      2.1430:      4.8266:     -2.6836:      0.0000:    YES   
*:          25583:CCCCCCCCCCCC(=O)OCCC[CH]1CCCO1                                                                                                                                                                                                       :      0.7620:      5.0970:      4.6889:      0.4081:      0.0000:    YES   
*:          25585:CCCCCCCCCCCC(=O)O[CH](C)C(=O)OCCCC                                                                                                                                                                                                   :      3.7667:      3.8070:      8.0107:     -4.2037:      0.0000:    YES   
*:          25587:CCOC(=O)C(CCC(C)(C)C)(CCC(C)(C)C)C(=O)OCC                                                                                                                                                                                            :      2.1807:      4.6580:      6.2574:     -1.5994:      0.0000:    YES   
*:          25588:C[CH]1CCC[CH](CC1)CCN(C)CCC2CCCCC2                                                                                                                                                                                                   :      0.4809:      3.1800:      4.3781:     -1.1981:      0.0000:    YES   
*:          25593:CCCCCCCCCCCCCCCCN=C(C)C(O)=O                                                                                                                                                                                                         :      1.7337:      4.1740:      5.7631:     -1.5891:      0.0000:    YES   
*:          25594:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NCCCC                                                                                                                                                                                                   :      4.7487:      7.6600:      9.0964:     -1.4364:      0.0000:    YES   
*:          25596:CCCCCCCCCCCC[CH]1CCC[CH](C)C1                                                                                                                                                                                                        :     -3.0106:     -0.0040:      0.5182:     -0.5222:      0.0000:    YES   
*:          25599:CCCC[CH](CC)CN(CCC#N)C[CH](CC)CCCC                                                                                                                                                                                                   :      1.9524:      5.9750:      6.0049:     -0.0299:      0.0001:    YES   
*:          25600:CCCCCCCCCCCC1=NC(C)(C)CN1C[CH](C)O                                                                                                                                                                                                   :      3.0340:      8.5650:      7.2007:      1.3643:      0.0000:    YES   
*:          25604:CCCCCCCCCCCCCCCCCCOC=O                                                                                                                                                                                                               :     -1.6467:      1.5270:      2.0260:     -0.4990:      0.0000:    YES   
*:          25607:CCCCCCCCSCCCCCCCCCCC(O)=O                                                                                                                                                                                                            :      1.3761:      6.2640:      5.3678:      0.8962:      0.0000:    YES   
*:          25609:CCCCCCCCCC[N+]1(C)C[CH]2CCCC[CH]2C1                                                                                                                                                                                                  :      4.6526:     11.4450:      8.9901:      2.4549:      0.0000:    YES   
*:          25610:CCCCCCCCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                                       :      3.2210:      6.4470:      7.4074:     -0.9604:      0.0000:    YES   
*:          25614:CCCCCCCCN(CCCCCCCC)C(=O)[CH](C)O                                                                                                                                                                                                     :      2.7970:      6.2290:      6.9386:     -0.7096:      0.0000:    YES   
*:          25617:CCCCCCCCCCCCCCN1COCC1(CO)CO                                                                                                                                                                                                          :      2.6767:      9.4520:      6.8057:      2.6463:      0.0000:    YES   
*:          25620:CCCCCCCCCCCCCCCCNC1=NOC[CH]1N                                                                                                                                                                                                        :      3.5889:      8.8700:      7.8142:      1.0558:      0.0001:    YES   
*:          25621:CCCCCCCCCCCCCCCCCCNC(N)=O                                                                                                                                                                                                            :      2.8864:      7.0040:      7.0376:     -0.0336:      0.0000:    YES   
*:          25623:CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                                :     10.7183:     21.4090:     15.6959:      5.7131:      0.0000:    YES   
*:          25625:CCCCCCCCCCCCCCCCSC(NC)=NC                                                                                                                                                                                                            :      2.4106:      6.0860:      6.5115:     -0.4255:      0.0000:    YES   
*:          25627:CCCCCCC(O)(CCCCCC)CCCCCC                                                                                                                                                                                                             :     -0.0737:      3.1550:      3.7650:     -0.6100:      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   
*:          25632:CCCCN(CCCC)CCCN(CCCC)CCCC                                                                                                                                                                                                            :      2.3081:      6.0200:      6.3981:     -0.3781:      0.0000:    YES   
*:          25634:C[N+]1(CCCCCCC1)CCC[N+]2(C)CCCCCCC2                                                                                                                                                                                                  :     11.2101:     17.2600:     16.2396:      1.0204:      0.0000:    YES   
*:          25638:CCCCCCCCCCCCCCCC[N+](C)(C)C                                                                                                                                                                                                          :      3.9053:     10.7330:      8.1639:      2.5691:      0.0000:    YES   
*:          25641:[O-][N+]1=C(C(=O)C2=CSC3=C2C=CC=C3)C(=NO1)C(=O)C4=CSC5=C4C=CC=C5                                                                                                                                                                     :      9.8107:     18.1600:     14.6925:      3.4675:      0.0003:    YES   
*:          25644:O1C2=C3C(=CC=C2)C=CC4=C3C5=C6C(=CC=CC6=CC=C15)O4                                                                                                                                                                                     :      8.2799:      7.4100:     13.0002:     -5.5902:      0.0004:    YES   
*:          25646:O=C1C2=C(C=CC=C2)C(=O)C3=C4SC5=CC=CC=C5NC4=CC=C13                                                                                                                                                                                    :      8.1731:     13.7850:     12.8821:      0.9029:      0.0003:    YES   
*:          25650:[O-][N+](=O)C1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3=O                                                                                                                                                                            :      6.3980:     10.3120:     10.9196:     -0.6076:      0.0001:    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   
*:          25653:O=C1N(CC#CCN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=C1C=CC=C4                                                                                                                                                                                  :     10.0374:     18.2010:     14.9432:      3.2578:      0.0002:    YES   
*:          25658:OC1=C2C=CC3=CC=CC4=CC=C(C5=C1C=CC=C5)C2=C34                                                                                                                                                                                          :      4.6226:     10.0740:      8.9570:      1.1170:      0.0002:    YES   
*:          25659:O=C1C=CC(=O)C2=C1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                       :      4.8554:     11.5820:      9.2143:      2.3677:      0.0002:    YES   
*:          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   
*:          25668:OC(=O)C1=CC=C(C=C1)N=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                     :      5.5958:     10.2540:     10.0328:      0.2212:      0.0001:    YES   
*:          25674:COC1=CC=C(C=C1)N=C2C3=CC=CC(=C3C4=C2C=C(C=C4)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                               :      7.8822:     11.5930:     12.5605:     -0.9675:      0.0002:    YES   
*:          25677:C1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                           :      2.7536:      5.7140:      6.8907:     -1.1767:      0.0001:    YES   
*:          25678:C1=CC2=CC=CC(=C2C=C1)C3=CC=CC4=C3C=CC=C4                                                                                                                                                                                             :      3.4029:      5.4050:      7.6085:     -2.2035:      0.0001:    YES   
*:          25680:C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                                                             :      3.1723:      5.4050:      7.3536:     -1.9486:      0.0001:    YES   
*:          25683:C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)C4=C(C=CC=C4)C=C3                                                                                                                                                                                      :      5.4193:      6.8540:      9.8377:     -2.9837:      0.0001:    YES   
*:          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   
*:          25692:O=NN(C1=CC2=C(C=CC=C2)C=C1)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                                     :      6.1311:      7.9360:     10.6246:     -2.6886:      0.0001:    YES   
*:          25699:CC1=CC(=CC=C1)N=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+]([O-])=O                                                                                                                                                                              :      5.5592:      7.9170:      9.9924:     -2.0754:      0.0002:    YES   
*:          25701:O(C1=CC=CC=C1)C2=NC3=CC=CC=C3C(=N2)OC4=CC=CC=C4                                                                                                                                                                                      :      8.2179:      7.9470:     12.9317:     -4.9847:      0.0001:    YES   
*:          25703:COC1=CC=C(C=C1)N=C2C3=CC=CC=C3C4=CC=C(C=C24)[N+]([O-])=O                                                                                                                                                                             :      5.4436:      9.1890:      9.8646:     -0.6756:      0.0002:    YES   
*:          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   
*:          25726:OC1=CC=C2C=CC=CC2=C1N=NC3=CC4=C(C=C(C=C4C=C3)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                                   :     15.4408:     23.4980:     20.9168:      2.5812:      0.0002:    YES   
*:          25740:OC1=C(SC2=CC3=C(C=CC=C3)C=C2)C4=C(C=CC=C4)C=C1                                                                                                                                                                                       :      4.1915:     10.5070:      8.4803:      2.0267:      0.0001:    YES   
*:          25746:OC1=C(C2=C(C=CC=C2)C=C1)C3=C4C=CC=CC4=CC=C3O                                                                                                                                                                                         :      4.6541:     13.3700:      8.9918:      4.3782:      0.0001:    YES   
*:          25747:OC(=O)CC1=C2C=C3C=CC4=C(C=CC=C4)C3=CC2=CC=C1                                                                                                                                                                                         :      4.8803:     10.3860:      9.2418:      1.1442:      0.0001:    YES   
*:          25750:O=C1C=CC(=O)[CH]2[CH]1C3C4=C(C=CC=C4)C2C5=C3C=CC=C5                                                                                                                                                                                  :      4.2076:     11.1230:      8.4981:      2.6249:      0.0002:    YES   
*:          25752:O=C1O[C](SC2=CC=CC=C2)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                                      :      5.0886:      8.6600:      9.4721:     -0.8121:      0.0001:    YES   
*:          25759:OC(=O)C1(OC2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                      :      6.5524:     10.4190:     11.0903:     -0.6713:      0.0001:    YES   
*:          25762:OC1=CC=C(C=C1)C2(OC(=O)C3=C2C=CC=C3)C4=CC=C(O)C=C4                                                                                                                                                                                   :      9.0235:     15.0470:     13.8223:      1.2247:      0.0001:    YES   
*:          25765:OC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(=O)C3=CC=C(O)C=C3                                                                                                                                                                                  :      7.8315:     17.1200:     12.5045:      4.6155:      0.0001:    YES   
*:          25772:N#CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      4.0045:      7.7930:      8.2737:     -0.4807:      0.0001:    YES   
*:          25780:NC(=O)C1(C2=CC=CC=C2)C3=C(C=CC=C3)C4=CC=CC=C14                                                                                                                                                                                       :      6.1046:     11.6880:     10.5954:      1.0926:      0.0001:    YES   
*:          25781:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)C4=CC=CC=C4                                                                                                                                                                                        :      7.0411:     11.5020:     11.6306:     -0.1286:      0.0001:    YES   
*:          25784:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)C=CC4=CC=CO4                                                                                                                                                                                       :      7.7384:     12.4270:     12.4016:      0.0254:      0.0001:    YES   
*:          25785:ON=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C4=C1C=CC=C4                                                                                                                                                                                  :     10.4214:     18.9670:     15.3677:      3.5993:      0.0002:    YES   
*:          25787:OC(=O)CN1C(=O)[CH]2[CH](C3C4=C(C=CC=C4)C2C5=C3C=CC=C5)C1=O                                                                                                                                                                           :      8.4475:     13.8960:     13.1855:      0.7105:      0.0002:    YES   
*:          25789:OC1=C2C=CC(=CC2=CC(=C1)S(O)(=O)=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(O)(=O)=O                                                                                                                                                                :     19.1553:     28.6250:     25.0233:      3.6017:      0.0002:    YES   
*:          25792:NS(=O)(=O)C1=CC=CC2=C1C=CC(=C2)N=NC3=CC=CC4=C(C=CC=C34)S(O)(=O)=O                                                                                                                                                                    :     12.4039:     17.2900:     17.5594:     -0.2694:      0.0002:    YES   
*:          25798:O=C(C[N+]1=C2C=CC=CC2=NC=C1)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                                    :     11.4790:     16.1020:     16.5369:     -0.4349:      0.0001:    YES   
*:          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   
*:          25808:OC1=C(C=CC=C1)C=NC2=CC=C(C=C2)N=CC3=C(O)C=CC=C3                                                                                                                                                                                      :      7.7718:     13.7100:     12.4385:      1.2715:      0.0001:    YES   
*:          25833:COC1=CC=C2C=CC=CC2=C1C(=O)C=CC3=CC=CC=C3                                                                                                                                                                                             :      3.9814:      8.8730:      8.2481:      0.6249:      0.0001:    YES   
*:          25839:CC1=CC=C(SC2=CC(=O)C(=CC2=O)SC3=CC=C(C)C=C3)C=C1                                                                                                                                                                                     :      5.0899:     13.1210:      9.4736:      3.6474:      0.0001:    YES   
*:          25841:OC(=O)[C](O)(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=CC=C3                                                                                                                                                                                    :      6.5674:     10.3690:     11.1069:     -0.7379:      0.0001:    YES   
*:          25843:O=C(OC1=CC=C(OCC2=CC=CC=C2)C=C1)C3=CC=CC=C3                                                                                                                                                                                          :      5.5355:      7.2130:      9.9662:     -2.7532:      0.0001:    YES   
*:          25845:COC(=O)C1=C(C2C3=C(C=CC=C3)C1C4=C2C=CC=C4)C(=O)OC                                                                                                                                                                                    :      7.4398:      9.5260:     12.0715:     -2.5455:      0.0001:    YES   
*:          25848:C1=CC=C(C=C1)[CH]2[CH](N2C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                     :      4.1495:      6.6090:      8.4339:     -1.8249:      0.0001:    YES   
*:          25851:CN1C2=C(C=CC=C2)C(O)(C3=CC=CC=C3)C4=C1C=CC=C4                                                                                                                                                                                        :      7.1320:     10.5900:     11.7312:     -1.1412:      0.0001:    YES   
*:          25855:O[C](CC1=CC=CC=N1)(C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      5.1376:     10.7620:      9.5263:      1.2357:      0.0001:    YES   
*:          25856:CC1(C)CC2=C(C(O)=O)C3=CC=CC=C3N=C2C4=C1C=CC=C4                                                                                                                                                                                       :      6.5796:     11.9960:     11.1205:      0.8755:      0.0001:    YES   
*:          25860:CC1=CC=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                 :      9.9677:      9.1790:     14.8661:     -5.6871:      0.0002:    YES   
*:          25863:COC(=O)CCC1=CC=C(C=C1)C(=O)CN2C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                 :      8.3486:     12.6820:     13.0761:     -0.3941:      0.0001:    YES   
*:          25867:OC1=C(CN(CC2=C(O)C(=CC=C2)[N+]([O-])=O)C3=CC=CC=C3)C=CC=C1[N+]([O-])=O                                                                                                                                                               :     10.6708:     12.0260:     15.6435:     -3.6175:      0.0001:    YES   
*:          25870:C1CC2=C(C=CC=C2)C(=C1)C3=CCCC4=C3C=CC=C4                                                                                                                                                                                             :      2.3768:      4.0420:      6.4741:     -2.4321:      0.0001:    YES   
*:          25872:C(C1=CC=CC=C1)C2=CC=C(CC3=CC=CC=C3)C=C2                                                                                                                                                                                              :      1.8399:      4.3690:      5.8806:     -1.5116:      0.0001:    YES   
*:          25882:CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2N)C4=C(C3)C=CC=C4                                                                                                                                                                               :      9.8241:     11.5500:     14.7073:     -3.1573:      0.0001:    YES   
*:          25887:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=CC=C3)C                                                                                                                                                                                      :      6.8224:      7.3110:     11.3889:     -4.0779:      0.0001:    YES   
*:          25888:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=CC=C(O)C=C3)C                                                                                                                                                                                   :      9.3043:     11.2930:     14.1327:     -2.8397:      0.0001:    YES   
*:          25892:CC1=C(C=CC=C1)N=NC2=CC(=C(C=C2)N=NC3=C(O)C=C(O)C=C3)C                                                                                                                                                                                :     11.7862:     15.2770:     16.8765:     -1.5995:      0.0001:    YES   
*:          25902:S=C(NC1=CC=CC=C1)NC2=CC=C(NC(=S)NC3=CC=CC=C3)C=C2                                                                                                                                                                                    :      9.8810:     12.3680:     14.7703:     -2.4023:      0.0001:    YES   
*:          25908:NC1=NC=CC(=N1)NC2=CC=C(OC3=CC=C(NC4=CC=NC(=N4)N)C=C3)C=C2                                                                                                                                                                            :     18.5686:     21.2350:     24.3747:     -3.1397:      0.0002:    YES   
*:          25909:COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      2.7351:      6.3430:      6.8702:     -0.5272:      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   
*:          25918:OC(COC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      3.4981:      9.9960:      7.7138:      2.2822:      0.0001:    YES   
*:          25921:COC1=CC=C(C=CC(=O)C=CC=CC2=CC=CC=C2)C=C1                                                                                                                                                                                             :      2.5642:      8.6860:      6.6813:      2.0047:      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   
*:          25924:OC(=O)C[CH]1CCCC2=C1C=C3C=CC4=C(C=CC=C4)C3=C2                                                                                                                                                                                        :      3.7768:      9.3190:      8.0219:      1.2971:      0.0001:    YES   
*:          25928:O=S(=O)(SCC1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      2.9647:      8.2950:      7.1241:      1.1709:      0.0001:    YES   
*:          25931:OC([CH](C1=CC=CC=C1)S(O)(=O)=O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :      8.1292:     15.4920:     12.8337:      2.6583:      0.0001:    YES   
*:          25938:OCC1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1)OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                                     :     14.3274:     17.4670:     19.6859:     -2.2189:      0.0001:    YES   
*:          25939:COC(=O)[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)C(=O)OC                                                                                                                                                                         :     10.7346:     11.2100:     15.7139:     -4.5039:      0.0001:    YES   
*:          25947:CC1=CC=C(C=C1)C(O)(C2=CC=C(C)C=C2)C3=CC=CC=N3                                                                                                                                                                                        :      4.9103:     11.6460:      9.2750:      2.3710:      0.0001:    YES   
*:          25948:CC1=CC2=CC=CC=C2C=[N+]1[CH]3CCC4=C(C=CC=C4)C3=O                                                                                                                                                                                      :      9.2174:     14.8570:     14.0366:      0.8204:      0.0002:    YES   
*:          25949:O=C(C1=CC=CC=C1)C2=C[N+](=CC=C2)CCC3=CC=CC=C3                                                                                                                                                                                        :      9.0113:     14.2360:     13.8088:      0.4272:      0.0001:    YES   
*:          25963:CC1=C(N)C=CC(=C1)C(C2=CC=C(N)C=C2)=C3C=CC(=N)C=C3                                                                                                                                                                                    :      7.7621:     12.1770:     12.4277:     -0.2507:      0.0001:    YES   
*:          25970:C1CCC2(CC1)N=C(C3=CC=CC=C3)C(=N2)C4=CC=CC=C4                                                                                                                                                                                         :      3.3587:      3.2770:      7.5597:     -4.2827:      0.0001:    YES   
*:          25976:CC(=O)N(CC1=CC=CC=C1)[CH]2CC(=O)N(CC3=CC=CC=C3)C2=O                                                                                                                                                                                  :      8.5907:     14.2760:     13.3438:      0.9322:      0.0001:    YES   
*:          25977:CC(=O)CC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CC(C)=O)C=C2                                                                                                                                                                                 :     10.0714:     18.4100:     14.9807:      3.4293:      0.0001:    YES   
*:          25992:CN1C(=C(NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N(C)C1=O)N                                                                                                                                                                              :     13.5379:     17.5880:     18.8131:     -1.2251:      0.0001:    YES   
*:          26000:COC1=C(O)C=C2[CH]([CH]3COC(=O)[CH]3CC2=C1)C4=CC=C(O)C(=C4)OC                                                                                                                                                                         :     11.2793:     16.7850:     16.3161:      0.4689:      0.0001:    YES   
*:          26001:CCOC(=O)[CH]([CH](OC(C)=O)C1=CC2=C(OCO2)C=C1)C3=CC=CC=C3                                                                                                                                                                             :      8.2201:     11.2540:     12.9341:     -1.6801:      0.0001:    YES   
*:          26015:OCCN[CH](CC1=CC=CC=C1)C2=C(O)C=CC3=CC=CC=C23                                                                                                                                                                                         :      7.1378:     16.1490:     11.7375:      4.4115:      0.0001:    YES   
*:          26018:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)OC4CCCCC4                                                                                                                                                                                          :      7.5235:      9.9910:     12.1639:     -2.1729:      0.0001:    YES   
*:          26020:C1CN(CCO1)CCOC2=C(C3=CC=CC=C3)C4=C(O2)C=CC=C4                                                                                                                                                                                        :      7.6701:     10.9670:     12.3261:     -1.3591:      0.0001:    YES   
*:          26023:CCN(CC)CCOC1=C(O)C2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                                    :      8.7230:     13.5440:     13.4900:      0.0540:      0.0001:    YES   
*:          26027:CCC1(CC)C(=O)N=C(NC2=CC=CC=C2)N(C1=O)C3=CC=CC=C3                                                                                                                                                                                     :      9.3986:     11.9430:     14.2369:     -2.2939:      0.0001:    YES   
*:          26030:CN(C)C1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=[N+]2C                                                                                                                                                                                         :     11.3380:     14.2710:     16.3810:     -2.1100:      0.0001:    YES   
*:          26031:CN(C)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=[N+](C)C=C2                                                                                                                                                                                       :     10.9035:     14.2710:     15.9007:     -1.6297:      0.0001:    YES   
*:          26035:N#CC(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.4736:     11.9240:      9.8977:      2.0263:      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   
*:          26042:O=C(N(CCN1CCOCC1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      7.3194:     13.6520:     11.9384:      1.7136:      0.0001:    YES   
*:          26048:CC(=O)NC1=CC=C(C=C1)C=NCCN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                                                     :     10.4643:     14.2400:     15.4151:     -1.1751:      0.0001:    YES   
*:          26050:O=C(CCSCCC(=O)NN=CC1=CC=CC=C1)NN=CC2=CC=CC=C2                                                                                                                                                                                        :      8.3883:     14.6270:     13.1201:      1.5069:      0.0001:    YES   
*:          26052:CC(=NNC(=O)CSCC(=O)NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      9.6135:     14.6270:     14.4745:      0.1525:      0.0001:    YES   
*:          26061:CC(=O)NC1=CC=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                                           :     15.8237:     22.0440:     21.3401:      0.7039:      0.0001:    YES   
*:          26067:O=C(CCCCCCC(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                               :      1.6765:      8.2680:      5.7000:      2.5680:      0.0000:    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   
*:          26087:O[CH](COC(=O)C1=CC=CC=C1)[CH](O)[CH](O)[CH](O)COC(=O)C2=CC=CC=C2                                                                                                                                                                     :     12.8372:     15.9170:     18.0385:     -2.1215:      0.0001:    YES   
*:          26088:COCOC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OCOC)C(=C2)OC                                                                                                                                                                                   :      8.4236:     16.8860:     13.1590:      3.7270:      0.0001:    YES   
*:          26089:COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(OC)C(=C2)OC)OC                                                                                                                                                                              :     12.0834:     13.2230:     17.2050:     -3.9820:      0.0001:    YES   
*:          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   
*:          26095:CC(=C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                                                  :      3.6042:      8.2920:      7.8311:      0.4609:      0.0001:    YES   
*:          26101:O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      2.7798:      9.2690:      6.9196:      2.3494:      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   
*:          26107:CCN(CC)C[CH](O)C1=CC2=C3C=C(O)C=CC3=CC=C2C=C1                                                                                                                                                                                        :      8.7170:     15.6020:     13.4835:      2.1185:      0.0001:    YES   
*:          26108:CN1CCC[CH](C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      5.5416:      9.2330:      9.9729:     -0.7399:      0.0001:    YES   
*:          26110:COC1=C(O)C=CC(=C1)C=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C                                                                                                                                                                                   :     11.6122:     17.5640:     16.6842:      0.8798:      0.0001:    YES   
*:          26118:CCN(CC)CCOC(=O)C1C2=C(C=CC=C2)C3=CC=CC=C13                                                                                                                                                                                           :      4.3237:      9.3350:      8.6265:      0.7085:      0.0001:    YES   
*:          26122:CCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                            :      6.6567:      9.6350:     11.2057:     -1.5707:      0.0001:    YES   
*:          26124:C[C](O)([CH](C(=O)N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      6.7696:     15.8100:     11.3305:      4.4795:      0.0001:    YES   
*:          26129:COC1=C(OC)C(=C2C(=C1)CC[CH](N)C3=CC(=O)C(=CC=C23)SC)OC                                                                                                                                                                               :      8.8594:     15.5230:     13.6409:      1.8821:      0.0001:    YES   
*:          26134:OCCN[CH](CC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2                                                                                                                                                                                      :      8.8104:     15.1020:     13.5867:      1.5153:      0.0001:    YES   
*:          26136:COC1=CC(=CC(=C1OC)OC)C2=[N+](C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                   :     13.0832:     19.5730:     18.3104:      1.2626:      0.0001:    YES   
*:          26137:COC1=CC(=CC(=C1OC)OC)[CH]2N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                    :      7.6190:     13.5540:     12.2695:      1.2845:      0.0001:    YES   
*:          26140:COC1=CC(=CC(=C1OC)OC)[C]2(O)N(C)CCC3=C2C=C4OCOC4=C3                                                                                                                                                                                  :     10.3983:     16.6930:     15.3422:      1.3508:      0.0001:    YES   
*:          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   
*:          26145:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3=CC=CC=C3                                                                                                                                                                                           :      9.2029:     13.1880:     14.0206:     -0.8326:      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   
*:          26156:CN(C(=O)CCCCC(=O)N(C)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      7.1783:      9.0940:     11.7824:     -2.6884:      0.0001:    YES   
*:          26160:COC1=CC(=CC=C1)C[CH]2N(CCN(C)C)C(=O)C3=C2C=CC=C3                                                                                                                                                                                     :      7.2733:     13.7880:     11.8874:      1.9006:      0.0001:    YES   
*:          26161:COC(C(=O)N1CCN(C)CC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      7.0009:     14.0730:     11.5862:      2.4868:      0.0001:    YES   
*:          26164:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCNCC(C)(C)O)C=C1                                                                                                                                                                                       :     10.6779:     17.9470:     15.6512:      2.2958:      0.0001:    YES   
*:          26171:CC1=CC=CC(=C1C)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)C                                                                                                                                                                                     :     10.1127:     10.6950:     15.0264:     -4.3314:      0.0001:    YES   
*:          26172:C(CNC[CH]1COC2=C(O1)C=CC=C2)NC[CH]3COC4=C(O3)C=CC=C4                                                                                                                                                                                 :     11.5211:     15.9510:     16.5835:     -0.6325:      0.0002:    YES   
*:          26183:COC1=C(NC(=O)N2CCN(CC2)C(=O)NC3=C(OC)C=CC=C3)C=CC=C1                                                                                                                                                                                 :     14.8648:     22.7830:     20.2801:      2.5029:      0.0001:    YES   
*:          26187:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=C(C=CC=C2)[N+]([O-])=O)C=C1                                                                                                                                                                         :     12.3066:     16.1440:     17.4519:     -1.3079:      0.0001:    YES   
*:          26188:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1                                                                                                                                                                         :     12.3066:     17.4840:     17.4519:      0.0321:      0.0001:    YES   
*:          26189:CCOC1=C(C=CC=C1)C=NNC(=N)C(=N)NN=CC2=C(OCC)C=CC=C2                                                                                                                                                                                   :     10.3570:     15.5720:     15.2965:      0.2755:      0.0001:    YES   
*:          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   
*:          26198:CCC(=C(CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                            :      3.3017:      5.7280:      7.4966:     -1.7686:      0.0000:    YES   
*:          26204:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)OCC(O)=O)[CH]1CCC2=O                                                                                                                                                                               :      6.8261:     10.9430:     11.3930:     -0.4500:      0.0002:    YES   
*:          26218:CC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                             :      3.1230:      6.4440:      7.2991:     -0.8551:      0.0001:    YES   
*:          26221:C1CCN(CC1)C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      4.8433:      8.4180:      9.2010:     -0.7830:      0.0001:    YES   
*:          26227:CC(C)C1=CC=C(C=C1)C=NC2=C(C)C=C(O)C(=C2)C(C)C                                                                                                                                                                                        :      4.1780:      7.3700:      8.4654:     -1.0954:      0.0000:    YES   
*:          26230:COC1=CC=C(C=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                            :      3.7134:      7.7140:      7.9518:     -0.2378:      0.0001:    YES   
*:          26234:O[CH]([CH](CC1=CC=CC=C1)N2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                         :      4.4720:     10.8010:      8.7904:      2.0106:      0.0001:    YES   
*:          26235:O[CH]([CH](CN1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      4.4851:     10.8010:      8.8049:      1.9961:      0.0001:    YES   
*:          26238:O[CH]([CH](NC1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      5.0506:     11.0190:      9.4301:      1.5889:      0.0001:    YES   
*:          26245:C[C](CN1CCCC1)(OC2=CC=CC=C2)[CH](O)C3=CC=CC=C3                                                                                                                                                                                       :      6.8464:     12.0720:     11.4154:      0.6566:      0.0001:    YES   
*:          26246:CCCCN(CCO)[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      5.3326:     12.0510:      9.7418:      2.3092:      0.0001:    YES   
*:          26257:COC1=C(C=CC=C1)[CH](O)[CH](N2CCCC2)C3=C(OC)C=CC=C3                                                                                                                                                                                   :      7.4858:     13.5030:     12.1223:      1.3807:      0.0001:    YES   
*:          26260:C(COC1=C(OCC2=CC=CC=C2)C=CC=C1)CN3CCOCC3                                                                                                                                                                                             :      6.2001:     11.0400:     10.7009:      0.3391:      0.0001:    YES   
*:          26263:COC(OCCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                             :      5.7694:     11.8270:     10.2248:      1.6022:      0.0001:    YES   
*:          26265:CCN(CC)CCCOC(=O)C1=CC2=CC=CC(=C2OC1=O)CC=C                                                                                                                                                                                           :      6.8993:     10.6350:     11.4739:     -0.8389:      0.0001:    YES   
*:          26266:CCN(CCO)[CH](C(=O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                    :      8.3463:     14.7520:     13.0736:      1.6784:      0.0001:    YES   
*:          26275:C[CH](N1CCN(CC1)[CH](C)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      4.8704:      9.9140:      9.2309:      0.6831:      0.0001:    YES   
*:          26277:C1CN(CCN1CCC2=CC=CC=C2)CCC3=CC=CC=C3                                                                                                                                                                                                 :      5.3513:      9.9140:      9.7625:      0.1515:      0.0001:    YES   
*:          26280:CNC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      6.1977:     12.7300:     10.6983:      2.0317:      0.0001:    YES   
*:          26286:CN(C)C1=CC=C(C=C1)C(C)(C(C)=O)C2=CC=C(C=C2)N(C)C                                                                                                                                                                                     :      6.2561:      9.9670:     10.7629:     -0.7959:      0.0001:    YES   
*:          26289:C[CH]1CN(CCO)CCN1C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      6.7200:     14.3520:     11.2756:      3.0764:      0.0001:    YES   
*:          26291:CC(C)(C)C1=CC=C(C=C1)N=[N+]([O-])C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                                               :      1.9138:     11.1040:      5.9622:      5.1418:      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   
*:          26301:CCN(CC)CCCNC1=C2N=C3C=CC=CC3=NC2=CC(=C1)OC                                                                                                                                                                                           :     10.3433:     14.7060:     15.2814:     -0.5754:      0.0001:    YES   
*:          26304:OC1=C(C=CC=C1)C=NCCNCCNCCN=CC2=C(O)C=CC=C2                                                                                                                                                                                           :     11.9712:     20.5700:     17.0811:      3.4889:      0.0001:    YES   
*:          26313:CN1C(=O)N(C)C2=C(N=C(CCCCCCC3=NC4=C(N3)N(C)C(=O)N(C)C4=O)N2)C1=O                                                                                                                                                                     :     19.5192:     24.9170:     25.4256:     -0.5086:      0.0002:    YES   
*:          26318:C[C]12CC[CH]3[CH](CCC4=C3CCC(=O)C4)[CH]1CC[C]2(O)C#C                                                                                                                                                                                 :      4.2751:      8.8930:      8.5728:      0.3202:      0.0002:    YES   
*:          26321:CC[CH]([CH](CC)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                       :      2.8316:      5.1590:      6.9770:     -1.8180:      0.0001:    YES   
*:          26325:CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C                                                                                                                                                                                  :      3.1409:      5.7800:      7.3188:     -1.5388:      0.0001:    YES   
*:          26326:CCCC1=C(O)C=C(CSCC2=CC=C(C(C)C)C(=C2)O)C=C1                                                                                                                                                                                          :      5.8504:     12.6780:     10.3143:      2.3637:      0.0001:    YES   
*:          26329:CCCCCCCCCCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                              :      4.1627:      7.3110:      8.4485:     -1.1375:      0.0000:    YES   
*:          26336:CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC                                                                                                                                                                               :      5.8486:      9.8600:     10.3124:     -0.4524:      0.0001:    YES   
*:          26339:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2                                                                                                                                                                                     :      2.3419:      5.0030:      6.4356:     -1.4326:      0.0001:    YES   
*:          26340:CCN(CC)CCCC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                                  :      2.4690:      6.0080:      6.5760:     -0.5680:      0.0000:    YES   
*:          26342:CCN(CC)C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                                             :      5.6766:     10.6330:     10.1222:      0.5108:      0.0001:    YES   
*:          26343:COC1=C(C[CH](C)N(CC2=CC=CC=C2)C(C)C)C=CC=C1                                                                                                                                                                                          :      2.3310:      7.3600:      6.4235:      0.9365:      0.0000:    YES   
*:          26349:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(N=C=O)[CH]3CC2                                                                                                                                                                                   :      2.1451:      3.5210:      6.2180:     -2.6970:      0.0001:    YES   
*:          26354:C[CH]1CCCN1CCSC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      4.2509:      8.2620:      8.5461:     -0.2841:      0.0001:    YES   
*:          26355:OC[CH]1O[CH](OC[CH]2O[CH](O[CH](C#N)C3=CC=CC=C3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                                                            :     23.0650:     22.5000:     29.3456:     -6.8456:      0.0002:    YES   
*:          26359:COC1=C(C[CH](C)N[CH](C)CC2=C(OC)C=CC=C2)C=CC=C1                                                                                                                                                                                      :      3.7581:      8.9280:      8.0012:      0.9268:      0.0001:    YES   
*:          26360:C[CH](CN1CCCC1)OC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      4.8189:      7.8120:      9.1740:     -1.3620:      0.0001:    YES   
*:          26367:CCOCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)NCCO                                                                                                                                                                                            :      4.8499:     14.0690:      9.2082:      4.8608:      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   
*:          26374:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)N4CCCCC4                                                                                                                                                                                      :      8.9383:     15.8510:     13.7281:      2.1229:      0.0001:    YES   
*:          26379:CCCCNC1=CC=C(C=C1)C2=CC=C(NCCCC)C=C2                                                                                                                                                                                                 :      5.3819:      8.8660:      9.7964:     -0.9304:      0.0000:    YES   
*:          26381:C(CCCNCC1=CC=CC=C1)CCNCC2=CC=CC=C2                                                                                                                                                                                                   :      5.8059:      9.9960:     10.2651:     -0.2691:      0.0000:    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   
*:          26389:CCOC(=O)C1=C(C)NC(=C1C)C(C)C2=C(C)C(=C(C)N2)C(=O)OCC                                                                                                                                                                                 :      8.4515:     12.7080:     13.1899:     -0.4819:      0.0001:    YES   
*:          26390:CCOC(=O)C1=C(C)C(=C(C)N1)C(C)C2=C(C)NC(=C2C)C(=O)OCC                                                                                                                                                                                 :      8.6967:     12.7080:     13.4610:     -0.7530:      0.0001:    YES   
*:          26391:CCCNS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NCCC)C=C1                                                                                                                                                                             :     10.4826:     12.7750:     15.4353:     -2.6603:      0.0001:    YES   
*:          26392:CC(C)NS(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C=C1                                                                                                                                                                         :     10.0001:     12.7750:     14.9020:     -2.1270:      0.0001:    YES   
*:          26394:C1CCC(CC1)N(CSC2=NC3=C(S2)C=CC=C3)C4CCCCC4                                                                                                                                                                                           :      5.0810:      8.0780:      9.4637:     -1.3857:      0.0001:    YES   
*:          26395:C1CCCN(CC1)C2=C(N=C3C=CC=CC3=N2)N4CCCCCC4                                                                                                                                                                                            :      7.7378:      9.8700:     12.4009:     -2.5309:      0.0001:    YES   
*:          26396:CC(C)C1=C2C(=O)CCC2=C3C(=C1)C(C)(C)CCC3(C)C                                                                                                                                                                                          :      2.3046:      4.5640:      6.3943:     -1.8303:      0.0001:    YES   
*:          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   
*:          26406:COC1=CC2=C(C=C1)[CH]3CC[C]4(C)C[C](C)(O)C[CH]4[CH]3CC2                                                                                                                                                                               :      3.4043:      7.5610:      7.6101:     -0.0491:      0.0002:    YES   
*:          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   
*:          26409:C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                            :      4.6005:     11.7470:      8.9325:      2.8145:      0.0002:    YES   
*:          26414:CCOC(=O)C(C1CCCCCC1)(C(=O)OCC)C2=CC=CC=C2                                                                                                                                                                                            :      3.6742:      6.7210:      7.9084:     -1.1874:      0.0000:    YES   
*:          26431:CCN(CC)CCOC(=O)[CH]1CCCC[CH]1C(=O)C2=CC=CC=C2                                                                                                                                                                                        :      4.2656:     10.3070:      8.5623:      1.7447:      0.0001:    YES   
*:          26446:C[CH]1CN(C[CH](C)O1)C(=O)[CH]2CCCN(CCC3=CC=CC=C3)C2                                                                                                                                                                                  :      7.4459:     13.4470:     12.0782:      1.3688:      0.0001:    YES   
*:          26449:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(CO)[CH]3CC2                                                                                                                                                                                      :      1.3807:      5.9360:      5.3729:      0.5631:      0.0001:    YES   
*:          26452:C[CH](CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C)C(C)=O                                                                                                                                                                                         :     -0.2982:      4.6400:      3.5168:      1.1232:      0.0000:    YES   
*:          26456:O=C(CCCCCC1CCCCC1)OCCC2=CC=CC=C2                                                                                                                                                                                                     :      0.8749:      3.8510:      4.8137:     -0.9627:      0.0000:    YES   
*:          26463:CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1                                                                                                                                                                                  :      3.1209:      5.1700:      7.2968:     -2.1268:      0.0001:    YES   
*:          26471:CCCCCC(=CC1=CC=CC=C1)[CH]2O[CH](C)CC(C)(C)O2                                                                                                                                                                                         :      2.7727:      4.7030:      6.9118:     -2.2088:      0.0001:    YES   
*:          26487:CCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCC                                                                                                                                                                                                :      3.4164:      5.4200:      7.6235:     -2.2035:      0.0000:    YES   
*:          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   
*:          26491:CCCCCC(CCC1=CC=CC=C1)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                              :      4.5057:      6.3650:      8.8277:     -2.4627:      0.0000:    YES   
*:          26502:CCCN(CCC)C(=O)[CH](C1=CC=CC=C1)C2(O)CCCCC2                                                                                                                                                                                           :      5.3509:     11.9240:      9.7621:      2.1619:      0.0001:    YES   
*:          26507:CCCOC1=CC(=C(C(=O)OCC[CH](C)N2CCCC2)C(=C1)C)C                                                                                                                                                                                        :      4.5283:      8.4010:      8.8527:     -0.4517:      0.0001:    YES   
*:          26511:CCCOC1=CC(=C(C(=O)OCCCN2CCC[CH]2C)C(=C1)C)C                                                                                                                                                                                          :      5.0960:      8.4010:      9.4804:     -1.0794:      0.0001:    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   
*:          26517:CCN(CC)CCC[CH](C)NC1=C2C=C(C)C=CC2=NC=C1C                                                                                                                                                                                            :      6.1625:     11.7520:     10.6594:      1.0926:      0.0001:    YES   
*:          26520:CCC(C)(C)NCCCCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                              :      7.6694:     13.1620:     12.3253:      0.8367:      0.0001:    YES   
*:          26523:COC1=CC(=C2N=CC=CC2=C1)NCCCCCCCCCCN                                                                                                                                                                                                  :      5.6063:     13.3810:     10.0444:      3.3366:      0.0001:    YES   
*:          26537:C[CH](N1CCN(C)CC1)[C](O)(C2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                        :      6.6499:     12.8760:     11.1982:      1.6778:      0.0001:    YES   
*:          26541:CC(C)CNCCCCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                           :      8.1696:     12.9390:     12.8782:      0.0608:      0.0000:    YES   
*:          26542:CCCCOC(=O)C1=CC=C(NC(=O)CCCCN(CC)CC)C=C1                                                                                                                                                                                             :      6.3772:     12.7210:     10.8967:      1.8243:      0.0000:    YES   
*:          26549:C[CH]1CN2COC(=S)SSSSC(=S)OCN3C[CH](C)N(COC(=S)SSSSC(=S)OCN1C[CH]2C)C[CH]3C                                                                                                                                                           :      9.3094:     20.9140:     14.1383:      6.7757:      0.0003:    YES   
*:          26552:CC(C)CCOCC1=CC2=C(C=C1)C(C)(C)CCC2(C)C                                                                                                                                                                                               :      0.0741:      3.1970:      3.9284:     -0.7314:      0.0000:    YES   
*:          26556:CCCCCCCCCCCCC1=CC=C(C=C1)C(C)=O                                                                                                                                                                                                      :     -0.8053:      3.6130:      2.9563:      0.6567:      0.0000:    YES   
*:          26564:CC(C)[CH]1CC[CH]2C(=C1)CC[CH]3[C]2(C)CCC[C]3(C)C(O)=O                                                                                                                                                                                :      1.8059:      5.0970:      5.8429:     -0.7459:      0.0001:    YES   
*:          26566:C[CH]1C[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)CC1=O                                                                                                                                                                        :      2.1958:      8.0730:      6.2740:      1.7990:      0.0002:    YES   
*:          26569:C[CH]1C[CH]2[CH]3CC[CH](O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C[CH]14                                                                                                                                                                        :      2.2018:      8.0730:      6.2806:      1.7924:      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   
*:          26572:CCCCCCCCCCC[CH]1OC[CH](O1)C2=CC=CC=C2                                                                                                                                                                                                :      1.0691:      4.3910:      5.0284:     -0.6374:      0.0000:    YES   
*:          26580:CCCCCC[C](O)(C[CH]1CCCCN1C)C2=CC=CC=C2                                                                                                                                                                                               :      3.0110:      8.9710:      7.1753:      1.7957:      0.0001:    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   
*:          26584:CCCCCCCCCCCCN1C(=O)[CH]2CC=CC[CH]2C1=O                                                                                                                                                                                               :      2.4249:      5.8210:      6.5273:     -0.7063:      0.0001:    YES   
*:          26592:CCN(CC)CCC(CCN(CC)CC)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                             :      7.1192:     12.9790:     11.7170:      1.2620:      0.0000:    YES   
*:          26595:C[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](O)[C]4(C)CC[CH]23)C1                                                                                                                                                                          :      1.0925:      4.6540:      5.0543:     -0.4003:      0.0002:    YES   
*:          26597:CC1(C)CCC[C]2(C)[CH](CC[C](C)(O)C=C)C(=C)CC[CH]12                                                                                                                                                                                    :      0.3920:      4.1270:      4.2799:     -0.1529:      0.0001:    YES   
*:          26598:CC[CH](C)OC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)O[CH](C)CC                                                                                                                                                                      :     12.5826:      9.5300:     17.7569:     -8.2269:      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   
*:          26618:CCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C(O)=O                                                                                                                                                                                                 :      8.3416:     12.9210:     13.0684:     -0.1474:      0.0000:    YES   
*:          26623:O=C(CCCCCCCCC(=O)N1CCCCC1)N2CCCCC2                                                                                                                                                                                                   :      3.0553:      9.3150:      7.2242:      2.0908:      0.0000:    YES   
*:          26626:CCCCCCCCC=CCCCCCCCC(=O)OC=C                                                                                                                                                                                                          :      0.5717:      1.0200:      4.4785:     -3.4585:      0.0000:    YES   
*:          26631:CCCCCC=CCC=CCCCCCCCC(=O)OCC                                                                                                                                                                                                          :      0.5717:      1.7750:      4.4785:     -2.7035:      0.0000:    YES   
*:          26632:CCCCCCCCCC[C]1(OC12CCCCC2)C(=O)OCC                                                                                                                                                                                                   :      2.6288:      4.0800:      6.7528:     -2.6728:      0.0001:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                                                                                                            :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26635:CCCCCCC(C1CCCCCC1)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                                 :      3.4025:      4.8890:      7.6081:     -2.7191:      0.0000:    YES   
*:          26636:CCCCOCCOCCOC(=O)CCCCC[CH]1CCCC=C1                                                                                                                                                                                                    :      0.3540:      6.1850:      4.2379:      1.9471:      0.0000:    YES   
*:          26639:CC(C)[CH]1CC[CH]2[CH](CC[CH]3[C](C)(CN)CCC[C]23C)C1                                                                                                                                                                                  :      0.5093:      3.8510:      4.4096:     -0.5586:      0.0001:    YES   
*:          26648:CCN(CC)CCOC(=O)C(C1CCCC1)C(=O)OCCN(CC)CC                                                                                                                                                                                             :      7.2911:     11.9910:     11.9071:      0.0839:      0.0000:    YES   
*:          26649:CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1                                                                                                                                                                                                      :      0.9405:      4.5470:      4.8863:     -0.3393:      0.0001:    YES   
*:          26660:CCC[CH](CC)C(=O)OCCCSCCCOC(=O)[CH](CC)CCC                                                                                                                                                                                            :      2.6908:      6.6290:      6.8213:     -0.1923:      0.0000:    YES   
*:          26663:CC1CCC(CC1)CCN(C)CCC2CCCCCCC2                                                                                                                                                                                                        :      0.6112:      3.0570:      4.5222:     -1.4652:      0.0000:    YES   
*:          26670:CC(C)(C)CC(C)(C)NCC#CCNC(C)(C)CC(C)(C)C                                                                                                                                                                                              :      3.2797:      7.5380:      7.4723:      0.0657:      0.0001:    YES   
*:          26674:CCCCCCCCCCCCCCCCNC(=S)NCC=C                                                                                                                                                                                                          :      1.8306:      4.1540:      5.8703:     -1.7163:      0.0000:    YES   
*:          26676:CCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                                            :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26677:CCCCCCCCCCCCCCCCCCOC(C)=O                                                                                                                                                                                                            :     -1.7641:      1.6640:      1.8962:     -0.2322:      0.0000:    YES   
*:          26678:CCCCCCCCCCCCCCCCCC(=O)OCC                                                                                                                                                                                                            :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26679:CCCCCCCCCCC1OCC(CC)(CCCC)CO1                                                                                                                                                                                                         :     -1.2723:      2.5590:      2.4399:      0.1191:      0.0000:    YES   
*:          26680:CCCCCCCCCCCCCCCC(=O)O[CH](C)COC                                                                                                                                                                                                      :      1.3819:      3.7190:      5.3742:     -1.6552:      0.0000:    YES   
*:          26684:CCCCCCCCCCCC(=O)OCCOCCOCCCC                                                                                                                                                                                                          :      1.1938:      5.7750:      5.1663:      0.6087:      0.0000:    YES   
*:          26696:CCCCCCCCCCCCCCCCNC(=O)NCCC                                                                                                                                                                                                           :      3.9082:      6.6640:      8.1672:     -1.5032:      0.0000:    YES   
*:          26698:CCCCCCCCCCC(CO)CCCCCCCC                                                                                                                                                                                                              :     -1.3090:      3.0320:      2.3993:      0.6327:      0.0000:    YES   
*:          26702:CCCCCCCCCCCCCCCCCCN(C)C                                                                                                                                                                                                              :     -0.3269:      2.3460:      3.4851:     -1.1391:      0.0000:    YES   
*:          26709:CC(C)[N+]1(CC[N+](C(C)C)(C(C)C)[CH]2CCCC[CH]12)C(C)C                                                                                                                                                                                 :     11.0390:     17.1380:     16.0505:      1.0875:      0.0001:    YES   
*:          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   
*:          26717:C1=CC=C2N=C3C4=CC=CC=C4C5=C(C=CC=C5)C3=CC2=C1                                                                                                                                                                                        :      3.9025:      9.1940:      8.1608:      1.0332:      0.0002:    YES   
*:          26719:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=S)SC1=CC5=CC=CS5                                                                                                                                                                               :      6.6505:     11.7990:     11.1988:      0.6002:      1.0002:          No
*:          26720:O=C1N(C2C3=C(OC4=C2C=CC=C4)C=CC=C3)C(=O)C5=C1C=CC=C5                                                                                                                                                                                 :      7.9813:     10.8390:     12.6701:     -1.8311:      0.0002:    YES   
*:          26730:NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(=O)C4=CC=CC=C4)C=C1                                                                                                                                                                               :     10.9268:     18.5930:     15.9264:      2.6666:      0.0001:    YES   
*:          26742:O=C(NC1=C2C=CC=CC2=CC=C1)C3=C4C=CC=CC4=CC=C3                                                                                                                                                                                         :      6.0065:     10.9360:     10.4869:      0.4491:      0.0001:    YES   
*:          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   
*:          26751:O=CC1=CC=C(C=C1)N(C2=CC=C(C=O)C=C2)C3=CC=C(C=O)C=C3                                                                                                                                                                                  :      6.7939:     13.0770:     11.3574:      1.7196:      0.0001:    YES   
*:          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   
*:          26765:O=C(NC1=CC=CC=C1)NC2=C3C=CC=CC3=C4C=CC=CC4=C2                                                                                                                                                                                        :      8.2463:     11.9750:     12.9631:     -0.9881:      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   
*:          26776:COC1=CC=C(C=C1)C=C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                                         :      3.1979:      6.9430:      7.3819:     -0.4389:      0.0001:    YES   
*:          26777:COC1=CC=C(C=C1)C23C(C4=CC=CC=C24)C5=CC=CC=C35                                                                                                                                                                                        :      2.4895:      6.3880:      6.5987:     -0.2107:      0.0002:    YES   
*:          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   
*:          26789:OC1=C(C=CC=C1)C(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                                    :      5.1165:     13.9590:      9.5030:      4.4560:      0.0001:    YES   
*:          26796:C1=CC=C(C=C1)C=CC2=NC(=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                          :      3.6525:      8.4290:      7.8845:      0.5445:      0.0001:    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   
*:          26806:OC(=O)C1=CC(=C(O)C(=C1)OC(=O)C2=C(CNC3=CC=C(C=C3)S(O)(=O)=O)C(=C(O)C(=C2)O)O)O                                                                                                                                                       :     27.0079:     40.0350:     33.7046:      6.3304:      0.0001:    YES   
*:          26818:OC(=O)C1=CC=C(N[CH](C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                                :      6.9205:     13.7450:     11.4973:      2.2477:      0.0001:    YES   
*:          26821:O=C(NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)OCC4=CC=CC=C4                                                                                                                                                                                      :      8.4604:     11.3430:     13.1997:     -1.8567:      0.0001:    YES   
*:          26822:COC1=CC=C(C=C1)[C]2(O)[CH](C(=O)C3=C2C=CC=C3)C4=CC=CC=N4                                                                                                                                                                             :      8.3196:     16.0550:     13.0441:      3.0109:      0.0001:    YES   
*:          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   
*:          26831:C1=CC=C(C=C1)C=NC(N=CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      4.3808:      4.2740:      8.6896:     -4.4156:      0.0001:    YES   
*:          26834:C1[CH](N(N=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                     :      5.5931:      6.4000:     10.0298:     -3.6298:      0.0001:    YES   
*:          26837:OC(C(=O)NN=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.8593:     11.6090:     11.4297:      0.1793:      0.0001:    YES   
*:          26845:[O-][N+](=O)C1=CC(=C(OC2=CC=C(CCCC3=CC=CC=C3)C=C2)C=C1)[N+]([O-])=O                                                                                                                                                                  :      6.5004:      9.5410:     11.0329:     -1.4919:      0.0001:    YES   
*:          26852:CC(C)(C)C1=C2C=CC=C3C4=C(C=CC=C4)C(=O)C(=C23)C=C1                                                                                                                                                                                    :      3.7259:      5.6090:      7.9656:     -2.3566:      0.0001:    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   
*:          26855:OC(=O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      4.0255:      9.4170:      8.2968:      1.1202:      0.0001:    YES   
*:          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   
*:          26863:OC1=C(C=CC=C1)C2SC(SC(S2)C3=C(O)C=CC=C3)C4=C(O)C=CC=C4                                                                                                                                                                               :      9.0622:     22.7540:     13.8651:      8.8889:      0.0002:    YES   
*:          26867:COC1=CC=CC(=C1)C2=C(C)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC2=O                                                                                                                                                                             :      8.7276:     11.3790:     13.4951:     -2.1161:      0.0001:    YES   
*:          26871:C=CC1=CC=[N+](CC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C=C1                                                                                                                                                                                    :      9.7357:     15.1030:     14.6097:      0.4933:      0.0001:    YES   
*:          26873:COC1=C(C=CC=C1)C2=C3C=CC=CC3=[N+](C)C4=C2C=CC=C4                                                                                                                                                                                     :     10.3081:     14.1860:     15.2424:     -1.0564:      0.0001:    YES   
*:          26879:O=C1[CH]2CCCC[CH]2C(=O)N1C3=CC4=C(C=C3)C5=CC=CC=C5C4                                                                                                                                                                                 :      5.4609:      8.2560:      9.8837:     -1.6277:      0.0002:    YES   
*:          26880:C[CH]1OC2=CC=C3C=CC=CC3=C2[CH](C)N1C(=O)C4=CC=CC=C4                                                                                                                                                                                  :      5.4474:     10.2360:      9.8687:      0.3673:      0.0001:    YES   
*:          26881:CN(C1=CC2=C(C=C1)C3=CC=CC=C3C2)S(=O)(=O)C4=CC=C(C)C=C4                                                                                                                                                                               :      7.8823:      6.7850:     12.5607:     -5.7757:      0.0001:    YES   
*:          26883:CC1=CC(=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3)C                                                                                                                                                                              :     10.1209:      9.1360:     15.0355:     -5.8995:      0.0002:    YES   
*:          26885:CC1=C(C)C=C(C=C1)S(=O)(=O)NC2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                              :      9.7632:      9.1360:     14.6400:     -5.5040:      0.0002:    YES   
*:          26891:CC1=C(CCCC1)C2=C3C=CC=CC3=C4C=CC=CC4=C2                                                                                                                                                                                              :      2.1601:      4.1030:      6.2346:     -2.1316:      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   
*:          26903:CCN(CC1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=CC=C(C=C3)[N+]([O-])=O)S(O)(=O)=O                                                                                                                                                               :     13.1240:     16.3350:     18.3555:     -2.0205:      0.0001:    YES   
*:          26910:CC1=C(C=CC=C1)C(O)(C2=CC=CC=C2)C3=C(C)C=CC=C3                                                                                                                                                                                        :      4.4221:      8.7620:      8.7353:      0.0267:      0.0001:    YES   
*:          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   
*:          26928:C(SC(SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                           :      2.8750:      8.3560:      7.0249:      1.3311:      0.0001:    YES   
*:          26929:CC1=CC=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                                            :      4.0078:      6.2100:      8.2773:     -2.0673:      0.0001:    YES   
*:          26930:C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      4.0078:      7.7170:      8.2773:     -0.5603:      0.0001:    YES   
*:          26933:O[CH]([CH](NCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.0078:     12.3720:     10.4883:      1.8837:      0.0001:    YES   
*:          26940:O=C(C=C(N1CCCCC1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      4.3149:     11.0340:      8.6168:      2.4172:      0.0001:    YES   
*:          26947:COC1=CC=C(C=C1OC)C2=CC(=CC3=CC=C(C=C3)N(C)C)C(=O)O2                                                                                                                                                                                  :      7.8641:     10.4650:     12.5406:     -2.0756:      0.0001:    YES   
*:          26966:OC(C[N+]1=C2C=CC=CC2=CC=C1)C[N+]3=C4C=CC=CC4=CC=C3                                                                                                                                                                                   :     16.8281:     18.7240:     22.4505:     -3.7265:      0.0001:    YES   
*:          26978:COC(=O)C(CCC1=CC=C(C=C1)[N+]([O-])=O)(CCC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OC                                                                                                                                                            :      8.4994:     12.8790:     13.2428:     -0.3638:      0.0001:    YES   
*:          26979:CCOC(=O)C(CC1=CC=C(C=C1)[N+]([O-])=O)(CC2=CC=C(C=C2)[N+]([O-])=O)C(=O)OCC                                                                                                                                                            :      8.4994:     12.8790:     13.2428:     -0.3638:      0.0001:    YES   
*:          26982:O=C(C=CC1=CC=CC=C1)C2=CC=C(C=C2)C3CCCCC3                                                                                                                                                                                             :      1.9459:      6.3330:      5.9978:      0.3352:      0.0001:    YES   
*:          26984:CCC(=O)OC1=CC=C(C=C1)C(=CC)C2=CC=C(OC(=O)CC)C=C2                                                                                                                                                                                     :      5.7416:      7.3050:     10.1940:     -2.8890:      0.0001:    YES   
*:          26988:COC1=CC(=CC(=C1OC)OC)C[CH](CC(=O)C2=CC3=C(OCO3)C=C2)C(O)=O                                                                                                                                                                           :     10.3155:     17.6020:     15.2506:      2.3514:      0.0001:    YES   
*:          26994:O=C(C[CH](N1CCOCC1)C2=CC=CC=C2)C=CC3=CC=CC=C3                                                                                                                                                                                        :      3.5033:     12.3710:      7.7195:      4.6515:      0.0001:    YES   
*:          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   
*:          26999:COC1=CC2=NC(=CC(=C2C=C1OC)C3=CC(=C(OC)C(=C3)OC)OC)C                                                                                                                                                                                  :      9.2429:     13.3740:     14.0649:     -0.6909:      0.0001:    YES   
*:          27000:COC1=CC2=C(C=C1OC)C(=O)CC3=CC=C4OCOC4=C3CN(C)CC2                                                                                                                                                                                     :      7.8739:     15.0670:     12.5513:      2.5157:      0.0001:    YES   
*:          27002:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](OC(=O)NC3=CC=CC=C3)[CH]1O)C4=CC=CC=C4                                                                                                                                                                 :     13.0666:     21.4600:     18.2921:      3.1679:      0.0002:    YES   
*:          27006:OC(=O)C1C2CCC(O2)C1C(=O)NC3=NC(=CC=C3)NC(=O)C4C5CCC(O5)C4C(O)=O                                                                                                                                                                      :     19.0009:     29.2920:     24.8526:      4.4394:      0.0003:    YES   
*:          27008:CC[N+]1=C2C=CC=CC2=CC=C1C=CC3=CC=C(C=C3)N(C)C                                                                                                                                                                                        :     10.8362:     14.1480:     15.8263:     -1.6783:      0.0001:    YES   
*:          27011:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCOCC3                                                                                                                                                                                       :      6.0355:     11.8010:     10.5189:      1.2821:      0.0001:    YES   
*:          27015:CC1=C2SC3=CC=CC=C3C(=O)C2=C(NCCN4CCCCC4)C=C1                                                                                                                                                                                         :      9.0087:     13.5240:     13.8059:     -0.2819:      0.0002:    YES   
*:          27017:O=C(N[CH](CC1=CC=CC=C1)C(=O)N2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                     :      6.4318:     10.9070:     10.9571:     -0.0501:      0.0001:    YES   
*:          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   
*:          27029:CC(C)(C1=CC=C(OC[CH]2CO2)C=C1)C3=CC=C(OC[CH]4CO4)C=C3                                                                                                                                                                                :      6.2114:     10.3580:     10.7134:     -0.3554:      0.0002:    YES   
*:          27030:CCOC(=O)C(CC1=CC=CC=C1)(CC2=CC=CC=C2)C(=O)OCC                                                                                                                                                                                        :      5.0340:      8.0730:      9.4118:     -1.3388:      0.0001:    YES   
*:          27033:CCOC(=O)[CH]([CH](C(=O)OCC)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                               :      6.0346:      9.4240:     10.5180:     -1.0940:      0.0001:    YES   
*:          27040:CCOC(=O)C[C](O)(C1=CC2=C(OCO2)C=C1)C3=CC(=C(OC)C(=C3)OC)OC                                                                                                                                                                           :     12.5957:     16.7520:     17.7714:     -1.0194:      0.0001:    YES   
*:          27044:O=C1CCCC[CH]1CN(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                                            :      3.5180:      9.6600:      7.7357:      1.9243:      0.0001:    YES   
*:          27051:CCN(CC)CCOC(=O)C=C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      4.4563:      9.6680:      8.7730:      0.8950:      0.0000:    YES   
*:          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   
*:          27054:CCN1CCC2(CC1)O[CH]([CH](O2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                   :      7.7184:     10.0060:     12.3794:     -2.3734:      0.0001:    YES   
*:          27055:CCN(CC)C[CH]1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.2318:      9.1100:     10.7360:     -1.6260:      0.0001:    YES   
*:          27059:C1CCC(CC1)N2COC3=CC=C(OCC4=CC=CC=C4)C=C3C2                                                                                                                                                                                           :      5.3688:      8.0000:      9.7818:     -1.7818:      0.0001:    YES   
*:          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   
*:          27061:CN(C)CCOC(=O)C(OCC=C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                        :      6.1359:     10.0870:     10.6299:     -0.5429:      0.0001:    YES   
*:          27062:CN1CCC[CH](COC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                                    :      6.8354:      9.9170:     11.4033:     -1.4863:      0.0001:    YES   
*:          27063:CCOC(=O)N1CCCC[CH]1C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      6.6628:     13.0820:     11.2124:      1.8696:      0.0001:    YES   
*:          27067:CCOC(=O)[CH](NC(=O)C1=CC=CC=C1)C(C)(C)SCC2=CC=CC=C2                                                                                                                                                                                  :      6.1140:     12.2090:     10.6058:      1.6032:      0.0001:    YES   
*:          27089:COC1=CC(=C(NC=CC2=[N+](C)C3=C(C=CC=C3)C2(C)C)C=C1)OC                                                                                                                                                                                 :     13.0386:     17.3860:     18.2611:     -0.8751:      0.0001:    YES   
*:          27092:CC=C1CN2CC[CH]1C[CH]2[CH](O)C3=C4C=C(OCCO)C=CC4=NC=C3                                                                                                                                                                                :      9.8427:     16.2370:     14.7279:      1.5091:      0.0001:    YES   
*:          27093:COC(=O)[CH]1[CH](O)CC[CH]2CN3CCC4=C(NC5=CC=CC=C45)[CH]3C[CH]12                                                                                                                                                                       :     10.3998:     16.5380:     15.3439:      1.1941:      0.0003:    YES   
*:          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   
*:          27106:CC(=O)C1=CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C                                                                                                                                                                              :      2.9501:      7.7750:      7.1079:      0.6671:      0.0002:    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   
*:          27112:CC[CH](C)C1=CC=C(OC[CH](C)OC(=O)CC2=CC=CC=C2)C=C1                                                                                                                                                                                    :      3.7274:      6.5540:      7.9673:     -1.4133:      0.0001:    YES   
*:          27114:CC(=O)C1=CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                           :      3.9345:     10.8630:      8.1963:      2.6667:      0.0002:    YES   
*:          27117:CC(C)=C[CH]1[CH](C(=O)OCC2=C(CC=C)C=C3OCOC3=C2)C1(C)C                                                                                                                                                                                :      4.4102:      6.9790:      8.7221:     -1.7431:      0.0001:    YES   
*:          27118:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=CC(O)=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                                        :      5.8449:     12.6970:     10.3082:      2.3888:      0.0002:    YES   
*:          27120:CC(=O)OC1=CC2=CC[CH]3[CH]4CCC(=O)[C]4(C)CC(=O)[C]3(S)[C]2(C)CC1                                                                                                                                                                      :      4.9874:     10.4790:      9.3603:      1.1187:      0.0002:    YES   
*:          27125:CC(C)N1CC[CH](CC(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                                          :      1.9027:      6.2410:      5.9500:      0.2910:      0.0001:    YES   
*:          27128:CCCCN(CCCC)C1=CC2=C(C=C1)C3=CC=CC=C3[CH]2O                                                                                                                                                                                           :      4.3680:      9.2740:      8.6755:      0.5985:      0.0001:    YES   
*:          27129:CCC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      3.1387:      9.3040:      7.3165:      1.9875:      0.0001:    YES   
*:          27130:CC1=CC=C(C=C1)[C](O)(CNC2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                          :      6.5530:     10.9750:     11.0910:     -0.1160:      0.0001:    YES   
*:          27131:CCC(=O)C(CCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      3.7009:      9.3040:      7.9380:      1.3660:      0.0001:    YES   
*:          27134:C1CCN(CC1)CCOC2=CC=C(CCC3=CC=CC=C3)C=C2                                                                                                                                                                                              :      3.7284:      7.5920:      7.9684:     -0.3764:      0.0001:    YES   
*:          27137:C[CH]1CCN([CH](C)C1)[CH]([CH](O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :      5.6590:     10.6780:     10.1027:      0.5753:      0.0001:    YES   
*:          27141:CCOC(=O)C(C[CH](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      3.7291:      8.7540:      7.9691:      0.7849:      0.0001:    YES   
*:          27143:C[CH]1COC[CH](C)N1C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      3.9749:     10.3500:      8.2409:      2.1091:      0.0001:    YES   
*:          27145:CC[N+](C)(CC)CC[C]1(C(=O)OC2=C1C=CC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      9.9267:     16.6720:     14.8208:      1.8512:      0.0001:    YES   
*:          27146:OCCOC1=C(C=CC=C1)[CH](CC2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                          :      4.3304:     12.0290:      8.6339:      3.3951:      0.0001:    YES   
*:          27148:CC(C)C1=CC(=C(C)C=C1O)C=NC2=CC(=C(O)C=C2C)C(C)C                                                                                                                                                                                      :      5.8794:     11.3090:     10.3463:      0.9627:      0.0001:    YES   
*:          27158:CC[N+](C)(CC)CCOC(=O)C1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                    :     10.5384:     18.0230:     15.4971:      2.5259:      0.0001:    YES   
*:          27160:C[CH](O)CN(C[CH](C)O)[CH](C(=O)CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                              :      8.3086:     13.8760:     13.0319:      0.8441:      0.0001:    YES   
*:          27161:COC1=C(OC)C=C(C[CH]2N(C)CCC3=C2C=C(OC)C(=C3)OC)C=C1                                                                                                                                                                                  :      7.6554:     11.7260:     12.3098:     -0.5838:      0.0001:    YES   
*:          27166:CC=C1CN2CC[CH]1C[CH]2[CH](O)C3=C4C=C(NCCO)C=CC4=NC=C3                                                                                                                                                                                :     10.8248:     18.1190:     15.8136:      2.3054:      0.0001:    YES   
*:          27167:CN(C)CCC(C(=O)NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2                                                                                                                                                                                       :      9.9453:     16.1310:     14.8413:      1.2897:      0.0001:    YES   
*:          27168:OCCN1CCN(CC1)C[CH](O)CN2C3=C(SC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                   :     12.0468:     18.5920:     17.1647:      1.4273:      0.0002:    YES   
*:          27170:CC[CH]1CN1C(=O)C2=CC(=CC(=C2)C(=O)N3C[CH]3CC)C(=O)N4C[CH]4CC                                                                                                                                                                         :     10.8939:     16.5060:     15.8901:      0.6159:      0.0002:    YES   
*:          27171:CCC(=N)C([CH](C)CN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                      :      3.5366:      7.4080:      7.7563:     -0.3483:      0.0001:    YES   
*:          27174:CCN(CC)[CH](C)CC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      5.8589:     12.8270:     10.3237:      2.5033:      0.0001:    YES   
*:          27185:CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC                                                                                                                                                                                        :      6.0543:      8.8180:     10.5397:     -1.7217:      0.0001:    YES   
*:          27186:CCOC1=CC2=C(C=CN=C2C=C1)[CH](O)[CH]3C[CH]4CCN3C[CH]4CC                                                                                                                                                                               :      7.8484:     14.8150:     12.5231:      2.2919:      0.0002:    YES   
*:          27197:CCOC(=O)C1=C(C)C(=C(CC2=C(C)NC(=C2C(=O)OCC)C)N1)C(=O)OCC                                                                                                                                                                             :     11.4382:     14.9390:     16.4918:     -1.5528:      0.0001:    YES   
*:          27203:CCCCCC[CH](O)C1=CC2=C(C=C1)C=C3CCCCC3=C2                                                                                                                                                                                             :      2.9471:      6.9590:      7.1046:     -0.1456:      0.0001:    YES   
*:          27208:CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C=C[C]12C                                                                                                                                                                            :      2.3724:      7.2430:      6.4693:      0.7737:      0.0002:    YES   
*:          27210:CC(C)(C)C1=CC(=C(O)C=C1)CC2=C(O)C=CC(=C2)C(C)(C)C                                                                                                                                                                                    :      5.4278:     10.4610:      9.8471:      0.6139:      0.0001:    YES   
*:          27211:OC(=O)CCCCCCCCCCSC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                               :      2.5180:      8.8360:      6.6302:      2.2058:      0.0000:    YES   
*:          27221:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=CCO                                                                                                                                                                           :      4.7950:      9.9550:      9.1475:      0.8075:      0.0002:    YES   
*:          27223:CC(=O)[CH]1CC[CH]2[CH]3C[CH](O)C4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                   :      5.7006:     15.0430:     10.1487:      4.8943:      0.0002:    YES   
*:          27227:CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                       :      5.8235:     11.4120:     10.2846:      1.1274:      0.0002:    YES   
*:          27228:CC(=O)S[CH]1CC(=O)C=C2CC[CH]3[CH]4CCC(=O)O[C]4(C)CC[CH]3[C]12C                                                                                                                                                                       :      4.5977:      9.9590:      8.9294:      1.0296:      0.0002:    YES   
*:          27229:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CS)[C]4(C)CC(=O)[CH]23                                                                                                                                                                    :      5.8585:     12.8630:     10.3232:      2.5398:      0.0002:    YES   
*:          27234:C[C]12CCC(=O)C[CH]1CC[CH]3[CH]4CC[C](O)(C(=O)C=O)[C]4(C)CC(=O)[CH]23                                                                                                                                                                 :      6.1516:     13.4190:     10.6473:      2.7717:      0.0002:    YES   
*:          27250:COC1=CC=C(C=C1)C(C#N)(C2CCCCC2)C3CCCCC3                                                                                                                                                                                              :      3.7105:      6.0710:      7.9486:     -1.8776:      0.0001:    YES   
*:          27253:CC[CH]([CH](CC)C1=CC=C(C=C1)N(C)C)C2=CC=C(OC)C=C2                                                                                                                                                                                    :      3.2437:      5.7300:      7.4325:     -1.7025:      0.0001:    YES   
*:          27254:CCCCC[CH](C)N[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      4.1974:     10.5410:      8.4869:      2.0541:      0.0001:    YES   
*:          27258:C[CH]1CCN(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)[CH]1C                                                                                                                                                                                :      4.3958:      7.6900:      8.7062:     -1.0162:      0.0001:    YES   
*:          27263:C[CH]1CCCN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      3.6511:      7.6900:      7.8829:     -0.1929:      0.0001:    YES   
*:          27264:C[CH]1C[CH](C)N(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)C1                                                                                                                                                                              :      3.4615:      7.6900:      7.6733:      0.0167:      0.0001:    YES   
*:          27265:C[CH]1CN(CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3)C[CH]1C                                                                                                                                                                                :      4.2906:      7.6900:      8.5899:     -0.8999:      0.0001:    YES   
*:          27271:CN(C)CC1=CC2=C(CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)C=C1O                                                                                                                                                                                :      5.2149:     12.6820:      9.6118:      3.0702:      0.0002:    YES   
*:          27273:CCN(CC)CC[C](CCC1=CC=CC=C1)(C(=O)OC)C2=CC=CS2                                                                                                                                                                                        :      5.0210:      8.7720:      9.3974:     -0.6254:      0.0001:    YES   
*:          27274:CCN(CC)CCOC(COC1=CC=CC=C1)COC2=CC=CC=C2                                                                                                                                                                                              :      4.0939:     10.4810:      8.3725:      2.1085:      0.0000:    YES   
*:          27278:CN(C)CCOC(COC1=CC=C(C)C=C1)COC2=CC=C(C)C=C2                                                                                                                                                                                          :      3.9770:     10.6420:      8.2432:      2.3988:      0.0000:    YES   
*:          27284:CCCN1CCN(CCOC(=O)NC2=C3C=CC=CC3=CC=C2)C[CH]1C                                                                                                                                                                                        :      9.4280:     15.0210:     14.2695:      0.7515:      0.0001:    YES   
*:          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   
*:          27294:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=CC=C(OC)C=C2                                                                                                                                                                                          :      6.2390:     11.0050:     10.7439:      0.2611:      0.0001:    YES   
*:          27301:CCN(CC)C1=CC(=C(CC2=C(O)C=C(C=C2)N(CC)CC)C=C1)O                                                                                                                                                                                      :      9.0391:     14.3890:     13.8396:      0.5494:      0.0001:    YES   
*:          27302:CCO[CH](C)C(O)(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C                                                                                                                                                                                 :      8.3898:     12.9170:     13.1217:     -0.2047:      0.0001:    YES   
*:          27308:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C=C                                                                                                                                                                              :      3.3516:      8.3340:      7.5518:      0.7822:      0.0002:    YES   
*:          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   
*:          27315:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO                                                                                                                                                                            :      3.0697:      7.9960:      7.2402:      0.7558:      0.0002:    YES   
*:          27322:C[CH]1C[C]2(C)C(=CC1=O)CC[CH]3[CH]4CC[C](C)(O)[C]4(C)C[CH]5O[C]235                                                                                                                                                                   :      3.7058:     11.1170:      7.9434:      3.1736:      0.0003:    YES   
*:          27332:C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)C(=O)CO                                                                                                                                                                          :      5.0991:      5.8010:      9.4837:     -3.6827:      0.0002:    YES   
*:          27334:CC(=O)[CH]1CC[CH]2[CH]3C[CH](O)C4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                                 :      6.8124:     13.0610:     11.3778:      1.6832:      0.0002:    YES   
*:          27340:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23                                                                                                                                                                  :      7.9793:      7.2390:     12.6678:     -5.4288:      0.0002:    YES   
*:          27341:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1C[CH](O)[CH]2C(=O)CO                                                                                                                                                                :      7.6453:     10.8700:     12.2986:     -1.4286:      0.0002:    YES   
*:          27347:C[CH]1CC[CH](C)N1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                                                                                    :      3.0915:      7.6350:      7.2643:      0.3707:      0.0001:    YES   
*:          27349:CCCCN(CCCC)C[CH](O)C1=C2C=CC=CC2=C(OC)C=C1                                                                                                                                                                                           :      5.9887:     11.3450:     10.4672:      0.8778:      0.0001:    YES   
*:          27350:CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                   :      8.4788:     15.9550:     13.2201:      2.7349:      0.0001:    YES   
*:          27352:CC[CH]1CCCN1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                                                                                         :      3.6537:      7.6350:      7.8858:     -0.2508:      0.0001:    YES   
*:          27353:O=C(OCCCN1CCCC1)[CH](C2CCCCC2)C3=CC=CC=C3                                                                                                                                                                                            :      3.9828:      7.6350:      8.2496:     -0.6146:      0.0001:    YES   
*:          27359:COC1=CC(=C2N=CC=CC2=C1)NCCCCCC[CH]3CCCCN3                                                                                                                                                                                            :      6.5712:     13.3950:     11.1112:      2.2838:      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   
*:          27363:CCCCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)C3CCCC3                                                                                                                                                                                             :      8.4648:     13.1770:     13.2046:     -0.0276:      0.0001:    YES   
*:          27364:CC(C)N(C(C)C)C(=O)C1CCN(CC1)CC2=CNC3=C2C=CC=C3                                                                                                                                                                                       :      9.0970:     14.9430:     13.9036:      1.0394:      0.0001:    YES   
*:          27386:CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                           :      2.9280:      7.9320:      7.0835:      0.8485:      0.0002:    YES   
*:          27391:CCCCCC(=CC1=CC=CC=C1)C2OCC(C)(CCC)CO2                                                                                                                                                                                                :      1.1552:      4.5800:      5.1236:     -0.5436:      0.0000:    YES   
*:          27394:CC(=O)[CH]1[CH](S)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                     :      2.8414:      9.3830:      6.9878:      2.3952:      0.0002:    YES   
*:          27399:CC(=O)[C]12O[CH]1C[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                                    :      3.3686:     10.0100:      7.5706:      2.4394:      0.0003:    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   
*:          27415:CCN(CC)CCOC(=O)[CH](C1=CC=CC=C1)[C]2(O)CCC[CH](C)C2                                                                                                                                                                                  :      5.1961:     11.7170:      9.5909:      2.1261:      0.0001:    YES   
*:          27416:CCCCCCCCCCCC(=O)O[CH](C)C(=O)NC1=CC=CC=C1                                                                                                                                                                                            :      5.5540:      8.6290:      9.9866:     -1.3576:      0.0000:    YES   
*:          27426:CC[CH](C)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC(C)C                                                                                                                                                                                        :      6.7884:     12.8210:     11.3513:      1.4697:      0.0001:    YES   
*:          27427:COC1=CC(=C2N=CC=CC2=C1)NCCCN(CC(C)C)CC(C)C                                                                                                                                                                                           :      5.9516:     12.8210:     10.4262:      2.3948:      0.0001:    YES   
*:          27429:CCCCN(CCCNC1=C2N=CC=CC2=CC(=C1)OC)CC(C)C                                                                                                                                                                                             :      7.3506:     12.8210:     11.9729:      0.8481:      0.0001:    YES   
*:          27430:CCC(CC)N(CCNC1=C2N=CC=CC2=CC(=C1)OC)CC(C)C                                                                                                                                                                                           :      6.9266:     12.8210:     11.5041:      1.3169:      0.0001:    YES   
*:          27435:COC1=CC(=C2N=CC=CC2=C1)NC[C](C)(O)CN(CC(C)C)C(C)C                                                                                                                                                                                    :      8.2890:     17.2570:     13.0103:      4.2467:      0.0001:    YES   
*:          27445:CCOC(=O)N1CCN(CCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                                                                         :      5.2286:     11.7170:      9.6269:      2.0901:      0.0001:    YES   
*:          27448:CCCCCOC1=CC=C(OCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                                            :      8.4311:     12.9870:     13.1674:     -0.1804:      0.0001:    YES   
*:          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   
*:          27463:CC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                       :      4.9771:      5.7570:      9.3489:     -3.5919:      0.0002:    YES   
*:          27465:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCCO[C]4(C)CC[CH]23)C1                                                                                                                                                                         :      2.0537:      5.9170:      6.1170:     -0.2000:      0.0002:    YES   
*:          27469:CCCCCCCCCC[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                                               :      1.6914:      6.9590:      5.7164:      1.2426:      0.0000:    YES   
*:          27474:CCCN1CCN(CCCCOC(=O)NC2=CC=C(OCC)C=C2)C[CH]1C                                                                                                                                                                                         :      9.3276:     14.8700:     14.1585:      0.7115:      0.0001:    YES   
*:          27476:CC(C)(C)C1=CC=C(OCCCCCCCN2CCNCC2)C=C1                                                                                                                                                                                                :      5.4915:      9.5300:      9.9176:     -0.3876:      0.0001:    YES   
*:          27477:CCC[CH](C)C1=CC=C(OCCCCCCN2CCNCC2)C=C1                                                                                                                                                                                               :      5.2391:      9.5300:      9.6385:     -0.1085:      0.0000:    YES   
*:          27479:CCCCCCCCCCCC(=O)N(CCO)C(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                           :     10.8710:     18.6720:     15.8647:      2.8073:      0.0000:    YES   
*:          27481:CCCCCCCCCCCCCCCC1=CC(=CC=C1)O                                                                                                                                                                                                        :      0.4124:      4.4850:      4.3024:      0.1826:      0.0000:    YES   
*:          27489:C[CH](O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                       :      3.5905:      5.9670:      7.8159:     -1.8489:      0.0002:    YES   
*:          27495:CCCCCCCCCCCCC1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                                   :      3.6452:      8.1170:      7.8764:      0.2406:      0.0000:    YES   
*:          27512:CCCCCCCCOC(=O)C(=CC)C(=O)OCCCCCCCC                                                                                                                                                                                                   :      2.0291:      4.9390:      6.0898:     -1.1508:      0.0000:    YES   
*:          27519:CCCCCCCCC=CCCCCCCCC1=NC[CH](C)O1                                                                                                                                                                                                     :      0.5622:      2.4420:      4.4681:     -2.0261:      0.0000:    YES   
*:          27524:CCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                             :      6.5632:      9.8330:     11.1023:     -1.2693:      0.0000:    YES   
*:          27526:CCCCCCCCCCCCCCCCCC(=O)OCC=C                                                                                                                                                                                                          :      0.1464:      1.6700:      4.0084:     -2.3384:      0.0000:    YES   
*:          27529:CCCCCCCCCCCCCC(=O)OCCC[CH]1CCCO1                                                                                                                                                                                                     :      0.4699:      4.8510:      4.3660:      0.4850:      0.0000:    YES   
*:          27535:C[CH](CCN(CC[CH](C)CC(C)(C)C)CC#C)CC(C)(C)C                                                                                                                                                                                          :     -0.3427:      3.1300:      3.4677:     -0.3377:      0.0001:    YES   
*:          27545:CCCCCCCCCCCCCCCCSC1=NCCCCN1                                                                                                                                                                                                          :      1.7838:      6.1960:      5.8186:      0.3774:      0.0000:    YES   
*:          27546:CCCCCCCCCCCCCCCCCCSCCC(O)=O                                                                                                                                                                                                          :      1.0840:      6.0190:      5.0449:      0.9741:      0.0000:    YES   
*:          27557:CCCCCCCCN(CCCCCCCC)CCCC(=O)OC                                                                                                                                                                                                        :      2.3561:      5.0920:      6.4513:     -1.3593:      0.0000:    YES   
*:          27564:CCCCCCCCN(CCCCCCCC)C(=N)OCCCC                                                                                                                                                                                                        :      2.2157:      5.8010:      6.2960:     -0.4950:      0.0000:    YES   
*:          27566:CCCCCCCCCCCCCCCCCCC(CO)CO                                                                                                                                                                                                            :     -0.6920:      4.5450:      3.0815:      1.4635:      0.0000:    YES   
*:          27573:O=C1C2=CC=CC3=C2C4=C(C=C3)C(=O)C5=CC=CC6=C5C4=C1C=C6                                                                                                                                                                                 :      6.7576:     10.9750:     11.3172:     -0.3422:      0.0003:    YES   
*:          27576:O=C1C2=C(C=CC=C2)C(=O)C3=C1C4=C(C=CC=C4)C5=C3C=CC=C5                                                                                                                                                                                 :      4.6740:     10.5190:      9.0138:      1.5052:      0.0002:    YES   
*:          27581:CC1=C2C(=O)OC3=C(C=CC=C3)C2=CC(=N1)C4=CC5=C(OC4=O)C=CC=C5                                                                                                                                                                            :      9.4449:     12.4280:     14.2882:     -1.8602:      0.0002:    YES   
*:          27583:O=C1C2=CC=CC=C2C3=C1C=C(C=C3)N=CC4=CNC5=C4C=CC=C5                                                                                                                                                                                    :      7.4199:     11.6930:     12.0495:     -0.3565:      0.0002:    YES   
*:          27591:CC1=CC=CC2=C1OC3=C(C=CC=C3)[CH]2N4C(=S)SC(=CC5=CC=CS5)C4=O                                                                                                                                                                           :      6.3280:     11.7540:     10.8423:      0.9117:      1.0003:          No
*:          27594:CC1=CC=CC2=C1OC3=C(C=CC=C3)[CH]2N4C(=S)SC(=CC5=CC=CO5)C4=O                                                                                                                                                                           :      7.7169:     11.4910:     12.3778:     -0.8868:      0.0003:    YES   
*:          27595:[O-][N+](=O)C1=C(C=CC=C1)C=C2[CH](OC3=CC=CC=C3C2=O)C4=CC=CC=C4                                                                                                                                                                       :      7.3047:     11.6440:     11.9221:     -0.2781:      0.0001:    YES   
*:          27597:[O-][N+](=O)C1=CC(=C(NN(C2=CC=CC=C2)C3=C4C=CC=CC4=CC=C3)C(=C1)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                              :     11.8072:     12.0980:     16.8998:     -4.8018:      0.0002:    YES   
*:          27606:CN(C(=O)C1=CC=CC=C1)C2=CC=CC3=C2C(=O)C4=CC=CC(=C4C3=O)N                                                                                                                                                                              :     10.4478:     17.2820:     15.3969:      1.8851:      0.0001:    YES   
*:          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   
*:          27610:O=C(OCCCCOC(=O)N1C(=O)C2=CC=CC=C2C1=O)N3C(=O)C4=CC=CC=C4C3=O                                                                                                                                                                         :     13.2693:     21.5590:     18.5161:      3.0429:      0.0002:    YES   
*:          27611:OC1=C(N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)C4=C(C=CC=C4)C=C1                                                                                                                                                                               :      8.2054:     12.3890:     12.9178:     -0.5288:      0.0001:    YES   
*:          27618:OC1=C(N=NC2=C(C=C(C=C2)N=NC3=C(C=CC=C3)S(O)(=O)=O)S(O)(=O)=O)C4=C(C=CC=C4)C=C1                                                                                                                                                       :     18.5793:     25.0510:     24.3865:      0.6645:      0.0002:    YES   
*:          27622:OC1=CC=C2C=C(C=C(C2=C1N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                           :     17.8771:     25.0510:     23.6103:      1.4407:      0.0002:    YES   
*:          27624:NC1=C2C(=C(C=CC2=C(C=C1N=NC3=CC=C(C=C3)S(O)(=O)=O)S(O)(=O)=O)N=NC4=CC=C(C=C4)[N+]([O-])=O)O                                                                                                                                          :     23.2964:     30.9070:     29.6014:      1.3056:      0.0002:    YES   
*:          27627:O=C(C1=CC=CC=C1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                                     :      3.7429:     10.7120:      7.9844:      2.7276:      0.0001:    YES   
*:          27629:O=C(C=C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      3.6557:     10.7120:      7.8881:      2.8239:      0.0001:    YES   
*:          27635:C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC4=CC=CC=C4C=C3                                                                                                                                                                                       :      5.1392:      6.2770:      9.5281:     -3.2511:      0.0001:    YES   
*:          27641:OC1=C(CC2=C3C=CC=CC3=CC=C2N=C)C4=CC=CC=C4C=C1                                                                                                                                                                                        :      3.9046:      9.9670:      8.1632:      1.8038:      0.0001:    YES   
*:          27646:CC1=C(NC(=O)C2=CC3=C(C=C2O)C=C4C=CC=CC4=C3)C=CC=C1                                                                                                                                                                                   :      8.1950:     11.7750:     12.9063:     -1.1313:      0.0001:    YES   
*:          27647:COC1=CC=CC(=C1OC)C=C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+]([O-])=O                                                                                                                                                                           :      5.6836:     10.5730:     10.1300:      0.4430:      0.0002:    YES   
*:          27650:OC1=C(C=CC2=CC=CN=C12)[CH](NC3=CC=C(C=C3)[N+]([O-])=O)C4=CC=CC=C4                                                                                                                                                                    :      9.2543:     17.8450:     14.0774:      3.7676:      0.0002:    YES   
*:          27657:N(C1=CC=CC=C1)C2=CC=CC3=C(NC4=CC=CC=C4)C=CC=C23                                                                                                                                                                                      :      6.9843:     10.6990:     11.5679:     -0.8689:      0.0001:    YES   
*:          27661:CC(=O)NC1=CC=C(C=C1)C=NC2=CC3=C(C=C2)C4=CC=CC=C4C3                                                                                                                                                                                   :      7.6702:     11.4560:     12.3261:     -0.8701:      0.0001:    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   
*:          27674:CC(=O)NC1=CC=C2C=CC=CC2=C1S[CH]3CC(=O)N(C3=O)C4=CC=CC=C4                                                                                                                                                                             :     11.7554:     16.5070:     16.8425:     -0.3355:      0.0002:    YES   
*:          27677:O=C(NC(=S)NC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                          :     11.4670:     15.0370:     16.5236:     -1.4866:      0.0001:    YES   
*:          27678:O=C(NC(=S)NC1=CC=C(NC(=S)NC(=O)C2=CC=CC=C2)C=C1)C3=CC=CC=C3                                                                                                                                                                          :     11.3799:     15.0370:     16.4273:     -1.3903:      0.0001:    YES   
*:          27701:N#C[CH]([CH](CC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                    :      3.4361:      7.5480:      7.6452:     -0.0972:      0.0001:    YES   
*:          27703:CC1=CC2=CC=CC=C2C=[N+]1CC(=O)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                                   :     11.0555:     15.6760:     16.0687:     -0.3927:      0.0001:    YES   
*:          27710:C(NCOC1=CC2=C(C=CC=C2)C=C1)OC3=CC4=CC=CC=C4C=C3                                                                                                                                                                                      :      7.3812:      8.9280:     12.0066:     -3.0786:      0.0001:    YES   
*:          27714:O=C(OC1=CC2=C(OCN(CC3=CC=CC=C3)C2)C=C1)C4=CC=CC=C4                                                                                                                                                                                   :      8.6266:      9.6540:     13.3834:     -3.7294:      0.0001:    YES   
*:          27717:CCOC(=O)CN1C(=O)[CH]2[CH](C3C4=C(C=CC=C4)C2C5=C3C=CC=C5)C1=O                                                                                                                                                                         :      7.9827:     11.2670:     12.6717:     -1.4047:      0.0002:    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   
*:          27733:O=C(NC1=CC=C(NC(=O)OCC2=CC=CC=C2)C=C1)OCC3=CC=CC=C3                                                                                                                                                                                  :     11.6020:     12.0390:     16.6729:     -4.6339:      0.0001:    YES   
*:          27736:CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)=NNC3=C(C=C(C=C3)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                             :      7.9000:     10.5780:     12.5803:     -2.0023:      0.0001:    YES   
*:          27740:CC(CC(=O)C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                        :      3.1164:      6.9470:      7.2918:     -0.3448:      0.0001:    YES   
*:          27743:CC1=CC=C(C=C1)[CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      2.9782:      7.0280:      7.1390:     -0.1110:      0.0001:    YES   
*:          27745:O=C(C[CH](SCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      2.4990:      9.0430:      6.6093:      2.4337:      0.0001:    YES   
*:          27748:CCOC(=O)CCCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34                                                                                                                                                                                        :      4.3535:      7.2920:      8.6594:     -1.3674:      0.0001:    YES   
*:          27750:CC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      4.6817:      6.9140:      9.0223:     -2.1083:      0.0001:    YES   
*:          27751:C[CH](C1=CC=CC=C1)C(C(O)=O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      5.4601:      9.2940:      9.8828:     -0.5888:      0.0001:    YES   
*:          27756:COC1=CC=CC(=C1)C(C2=CC=CC(=C2)OC)C3=C(C=CC=C3)C(O)=O                                                                                                                                                                                 :      7.1653:     11.5640:     11.7680:     -0.2040:      0.0001:    YES   
*:          27758:COC1=C(OC(=O)C2=CC=CC=C2)C=CC(=C1)[CH](C)S(=O)(=O)C3=CC=CC=C3                                                                                                                                                                        :      7.8676:     10.7260:     12.5444:     -1.8184:      0.0001:    YES   
*:          27760:COC1=CC=C(C=C1OC(C)=O)[CH]2CC(=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3O2                                                                                                                                                                     :     10.5846:     14.6720:     15.5481:     -0.8761:      0.0001:    YES   
*:          27763:O=C(C[CH](NCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      4.5220:     10.7170:      8.8457:      1.8713:      0.0001:    YES   
*:          27769:COC1=CC=C(C=C1)C(=NCC2=CC=CC=C2)C3=CC=C(OC)C=C3                                                                                                                                                                                      :      5.3245:      8.0490:      9.7329:     -1.6839:      0.0001:    YES   
*:          27771:C1OC2=CC=C(OCC3=CC=CC=C3)C=C2CN1CC4=CC=CC=C4                                                                                                                                                                                         :      6.6997:      9.3510:     11.2532:     -1.9022:      0.0001:    YES   
*:          27774:CCN(C1=CC=CC=C1)S(=O)(=O)[CH](C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                           :      8.2307:      9.4670:     12.9458:     -3.4788:      0.0001:    YES   
*:          27775:CN(C1C2=C(OC3=C1C=CC=C3)C=CC=C2)S(=O)(=O)C4=CC(=C(C)C=C4)C                                                                                                                                                                           :      9.3187:      8.7960:     14.1486:     -5.3526:      0.0002:    YES   
*:          27777:CC1=C(O)C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(OC(C)(C)CC4)C=C3                                                                                                                                                                         :     13.9244:     19.3680:     19.2404:      0.1276:      0.0002:    YES   
*:          27780:CNC(=NC1=CC=C(C)C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      6.0817:      8.5800:     10.5701:     -1.9901:      0.0001:    YES   
*:          27783:O=C(C(CCC1=CC=CC=N1)CCC2=CC=CC=N2)C3=CC=CC=C3                                                                                                                                                                                        :      2.6162:     12.4690:      6.7388:      5.7302:      0.0001:    YES   
*:          27785:CCOC(=O)C1=C(C2=C3C=CC=CC3=NC=C2)C(=C(C)N=C1C)C(=O)OCC                                                                                                                                                                               :      8.2423:     14.2100:     12.9586:      1.2514:      0.0001:    YES   
*:          27787:CC1=CC=C(C)N1C2=CC=C(C=C2)S(=O)(=O)C3=CC=C(NC(=O)CCC(O)=O)C=C3                                                                                                                                                                       :     13.1736:     22.6780:     18.4104:      4.2676:      0.0001:    YES   
*:          27788:O=C(NOC(=O)C1=CC=CC=C1)[CH]2CCCC[CH]2C(=O)NOC(=O)C3=CC=CC=C3                                                                                                                                                                         :     10.8457:     14.4870:     15.8367:     -1.3497:      0.0002:    YES   
*:          27794:CCOC(=O)[CH](CCCCNC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)NC(=O)C2=CC(=CC(=C2)[N+]([O-])=O)[N+]([O-])=O                                                                                                                         :     16.4439:     22.6180:     22.0258:      0.5922:      0.0002:    YES   
*:          27795:OCCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCO                                                                                                                                                                              :     13.5713:     20.2240:     18.8500:      1.3740:      0.0002:    YES   
*:          27808:COC1=CC=C(C=C1)C(O)(C2=CC=C(OC)C=C2)C3=C(OC)C=CC=C3                                                                                                                                                                                  :      7.9386:     12.5330:     12.6229:     -0.0899:      0.0001:    YES   
*:          27817:CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]2O1                                                                                                                                                                  :     10.3079:     14.0000:     15.2422:     -1.2422:      0.0002:    YES   
*:          27824:COC1=CC=C(C=C1OC)C2=C(C=C(O)C3=C(OC)C(=C(OC)C=C23)OC)C(O)=O                                                                                                                                                                          :     12.7270:     19.2130:     17.9166:      1.2964:      0.0001:    YES   
*:          27829:C(CC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3                                                                                                                                                                                           :      3.8618:      7.5930:      8.1159:     -0.5229:      0.0001:    YES   
*:          27833:O[CH](CN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      5.8272:     12.0300:     10.2887:      1.7413:      0.0001:    YES   
*:          27838:COC1=CC=C(C=C1)[C](O)(CNCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      7.7518:     13.6000:     12.4163:      1.1837:      0.0001:    YES   
*:          27839:CC[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=C(OC)C=C3                                                                                                                                                                                :      5.8708:     12.5900:     10.3369:      2.2531:      0.0001:    YES   
*:          27848:NC1=NC2=NC(=NC(=C2N=C1C3=CC=C(C=C3)N(CCO)CCO)N)C4=CC=CC=C4                                                                                                                                                                           :     16.3999:     26.3710:     21.9772:      4.3938:      0.0002:    YES   
*:          27859:COC1=CC=C(C=C1)C2=CC(=C3C=CC=CC3=N2)[CH](O)[CH]4CCCCN4                                                                                                                                                                               :      8.8394:     16.4090:     13.6187:      2.7903:      0.0002:    YES   
*:          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   
*:          27868:OC(=O)[CH](CSSC[CH](NC(=O)CC1=CC=CC=C1)C(O)=O)NC(=O)CC2=CC=CC=C2                                                                                                                                                                     :     14.1651:     22.2670:     19.5065:      2.7605:      0.0001:    YES   
*:          27870:OC(=O)CC[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N[CH](CC2=CC=CC=C2)C(O)=O                                                                                                                                                                      :     13.6065:     19.8120:     18.8889:      0.9231:      0.0001:    YES   
*:          27881:CCC(=O)C(CC)(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2                                                                                                                                                                               :      6.6072:      9.9630:     11.1510:     -1.1880:      0.0001:    YES   
*:          27883:COC1=CC=C(C=C1OC)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                                                                                                         :      7.8120:     11.2770:     12.4829:     -1.2059:      0.0001:    YES   
*:          27886:COC1=C(OC)C(=CC(=C1)[CH]2[CH]3COC[CH]3[CH](O)C4=C2C=C5OCOC5=C4)OC                                                                                                                                                                    :     11.2118:     17.5060:     16.2415:      1.2645:      0.0003:    YES   
*:          27889:COC1=CC(=CC(=C1OC)OC)C[CH]2[CH](COC2=O)[CH](O)C3=CC4=C(OCO4)C=C3                                                                                                                                                                     :     10.9757:     16.9830:     15.9805:      1.0025:      0.0002:    YES   
*:          27890:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]([CH](CO)[CH](O)C3=C2C=C4OCOC4=C3)C(O)=O                                                                                                                                                               :     12.7551:     20.8830:     17.9477:      2.9353:      0.0002:    YES   
*:          27894:CCCCCCCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC=C1                                                                                                                                                                                          :      6.2716:     10.7470:     10.7800:     -0.0330:      0.0001:    YES   
*:          27896:COC1=CC=C2C=CC=CC2=C1[CH](CC3=CC=C(C)C=C3)NCCO                                                                                                                                                                                       :      5.5776:     13.3520:     10.0127:      3.3393:      0.0001:    YES   
*:          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   
*:          27902:CCN(CC)C(=CC(=O)C1=CC=C(OC)C=C1)C(=O)C2=CC=C(OC)C=C2                                                                                                                                                                                 :      8.0845:     13.2570:     12.7842:      0.4728:      0.0001:    YES   
*:          27903:CC1(C)O[CH]2O[CH]3[CH](CNC4=CC=CC=C4)O[CH](O[CH]3[CH]2O1)C5=CC=CC=C5                                                                                                                                                                 :     11.7453:     16.9030:     16.8313:      0.0717:      0.0003:    YES   
*:          27904:CO[CH]1O[CH]2CO[CH](O[CH]2[CH](NC(=S)SCC3=CC=CC=C3)[CH]1O)C4=CC=CC=C4                                                                                                                                                                :      9.5229:     19.1660:     14.3743:      4.7917:      0.0002:    YES   
*:          27906:O=C(NCC1=CC=CC=C1)C2CCN(CC2)CC3=CNC4=C3C=CC=C4                                                                                                                                                                                       :     10.5076:     16.8700:     15.4630:      1.4070:      0.0001:    YES   
*:          27908:N#CC(CCCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                            :      4.5911:      9.6230:      8.9222:      0.7008:      0.0001:    YES   
*:          27909:C[CH](CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3                                                                                                                                                                                       :      5.2991:      9.6230:      9.7048:     -0.0818:      0.0001:    YES   
*:          27911:CCN(CC)C[CH](O)C1=C2C=C(OC)C=CC2=NC(=C1)C3=CC=CC=C3                                                                                                                                                                                  :      9.2104:     15.8360:     14.0289:      1.8071:      0.0001:    YES   
*:          27916:C1OC2=C(O[CH]1CN3CCN(CC3)C[CH]4COC5=C(O4)C=CC=C5)C=CC=C2                                                                                                                                                                             :     10.9238:     15.6230:     15.9231:     -0.3001:      0.0003:    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   
*:          27924:COC1=CC=C(C=C1)C=NNC(=O)[CH](C)S[CH](C)C(=O)NN=CC2=CC=C(OC)C=C2                                                                                                                                                                      :     10.1301:     17.0830:     15.0456:      2.0374:      0.0001:    YES   
*:          27926:CCOC(=O)[C](CC1=C(C[C](NC(C)=O)(C#N)C(=O)OCC)C=CC=C1)(NC(C)=O)C#N                                                                                                                                                                    :     14.8999:     20.8570:     20.3188:      0.5382:      0.0002:    YES   
*:          27928:COC1=C(O[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)C=CC(=C1)C=O                                                                                                                                                      :     13.0733:     20.5160:     18.2995:      2.2165:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                                :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27935:COC1=CC=C(C=C1OC)[CH]2[CH]3COC[CH]3CC4=C2C=C(OC)C(=C4)OC                                                                                                                                                                             :      6.5164:     11.3620:     11.0506:      0.3114:      0.0001:    YES   
*:          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   
*:          27948:CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(C#N)[CH]3CC2=O                                                                                                                                                                          :      5.8891:     10.5320:     10.3571:      0.1749:      0.0001:    YES   
*:          27955:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC3=CC=CC=C3                                                                                                                                                                                         :      8.9108:     14.5290:     13.6977:      0.8313:      0.0001:    YES   
*:          27963:CNCC1=C(O)C(=CC(=C1)C2=CC(=C(O)C(=C2)CC=C)CNC)CC=C                                                                                                                                                                                   :     11.6119:     18.2340:     16.6838:      1.5502:      0.0001:    YES   
*:          27968:CC=C1CN2CC[CH]1C[CH]2[CH](O)C3=C4C=C(OC[CH](O)CO)C=CC4=NC=C3                                                                                                                                                                         :     12.0403:     17.5500:     17.1575:      0.3925:      0.0001:    YES   
*:          27969:CC[CH]1CN2CC[C]3([CH]2C[CH]1C(=COC)C(=O)OC)C(=O)NC4=CC=CC=C34                                                                                                                                                                        :      9.8003:     15.5380:     14.6810:      0.8570:      0.0001:    YES   
*:          27972:O=S(=O)(N1CCOCC1)C2=CC=C(OCCOC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C=C2                                                                                                                                                                     :     12.1325:     16.9100:     17.2594:     -0.3494:      0.0002:    YES   
*:          27974:CCN(CC)C[CH](O)CNC1=C2C=C(OC)C(=CC2=NC3=CC(=CC=C13)[N+]([O-])=O)OC                                                                                                                                                                   :     14.5532:     22.3930:     19.9356:      2.4574:      0.0001:    YES   
*:          27979:CCCCCCCCCC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                              :      2.4093:      3.8630:      6.5101:     -2.6471:      0.0000:    YES   
*:          27981:CC1=CC(C=C(C1=O)C(C)(C)C)=C2C=C(C)C(=O)C(=C2)C(C)(C)C                                                                                                                                                                                :      2.6641:      7.3910:      6.7917:      0.5993:      0.0001:    YES   
*:          27982:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[CH]4[CH]3CC[C]12C)C#C                                                                                                                                                                          :      3.8513:      7.4240:      8.1042:     -0.6802:      0.0002:    YES   
*:          27983:COC(=O)C=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                                         :      4.1134:     10.1910:      8.3940:      1.7970:      0.0002:    YES   
*:          27985:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C]5(OC(=O)[CH](O)[CH]5O)[C]4(C)CC(=O)[CH]23                                                                                                                                                          :      9.1641:     12.5330:     13.9777:     -1.4447:      0.0004:    YES   
*:          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   
*:          27989:CN(C)CC1=CC(=CC(=C1O)C2CCCCC2)CC3=CC=CC=C3                                                                                                                                                                                           :      5.2052:     10.2610:      9.6010:      0.6600:      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   
*:          28001:CC(=O)O[CH]1C[N+](C)(C)CCCC1(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                 :     10.0577:     17.2520:     14.9656:      2.2864:      0.0001:    YES   
*:          28003:COC1=CC2=C(C=C1OCC3=CC=CC=C3)C(=[N+](C)CC2)CC(C)C                                                                                                                                                                                    :      9.2006:     14.9170:     14.0180:      0.8990:      0.0001:    YES   
*:          28005:CN1[CH](CCC[CH]1CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3                                                                                                                                                                                    :      7.3044:     14.0830:     11.9218:      2.1612:      0.0001:    YES   
*:          28009:CC[N+]1(C)CCC[CH](C1)OC(=O)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :     12.4884:     18.0590:     17.6528:      0.4062:      0.0001:    YES   
*:          28010:C1CCN(CC1)CCOC(COC2=CC=CC=C2)COC3=CC=CC=C3                                                                                                                                                                                           :      4.8951:     10.7140:      9.2582:      1.4558:      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   
*:          28023:C[CH]1CCCCN(CCN(CC2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                                          :      5.2936:      8.0820:      9.6988:     -1.6168:      0.0001:    YES   
*:          28025:CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C                                                                                                                                                                                     :      5.6570:     12.7030:     10.1005:      2.6025:      0.0001:    YES   
*:          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   
*:          28029:CC[C]12CCCN3CC[C]4([CH](CC1)N(C(C)=O)C5=C4C=CC=C5OC)[CH]23                                                                                                                                                                           :      7.4547:     11.7030:     12.0879:     -0.3849:      0.0004:    YES   
*:          28036:CSCC[CH](N)C(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)[CH](N)CCSC)C=C2                                                                                                                                                                :     16.1884:     24.1120:     21.7433:      2.3687:      0.0001:    YES   
*:          28038:CC(C=O)=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                              :      2.2593:      6.9910:      6.3443:      0.6467:      0.0002:    YES   
*:          28042:C[CH]1C[CH]2[CH]3CC[CH](C(C)=O)[C]3(C)CC(=O)[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                                 :      2.1706:     10.4830:      6.2462:      4.2368:      0.0002:    YES   
*:          28043:C[CH]1C[C]2(C)[CH]3[CH](CCC2=CC1=O)[CH]4CC[CH](C(C)=O)[C]4(C)CC3=O                                                                                                                                                                   :      2.4190:     10.4830:      6.5208:      3.9622:      0.0002:    YES   
*:          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   
*:          28054:CCC(=O)C(C[CH](C)[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                :      7.6172:     17.4450:     12.2675:      5.1775:      0.0001:    YES   
*:          28060:O=C(SCCCCN1CCCC1)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                                       :      2.7933:      8.0160:      6.9346:      1.0814:      0.0001:    YES   
*:          28071:C[CH](CN1[CH](C)CC[CH]1C)OC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                          :      4.1920:      7.5670:      8.4809:     -0.9139:      0.0001:    YES   
*:          28073:C=CC[N+]1(CCCC1)CCOC(=O)[CH]([CH]2CCC=C2)C3=CC=CC=C3                                                                                                                                                                                 :      8.6120:     15.9590:     13.3674:      2.5916:      0.0001:    YES   
*:          28080:CCOC1=CC=C(C=C1OCC)[CH](CC2=CC=CC=C2)N(CCO)CCO                                                                                                                                                                                       :      5.7504:     14.3380:     10.2037:      4.1343:      0.0001:    YES   
*:          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   
*:          28100:CC[CH](C)N(C(=O)C=CC)C1=CC=C(C=C1)N([CH](C)CC)C(=O)C=CC                                                                                                                                                                              :      5.5535:      7.7540:      9.9861:     -2.2321:      0.0001:    YES   
*:          28101:C[CH](CC(C(=O)NCCO)(C1=CC=CC=C1)C2=CC=CC=C2)[N+](C)(C)C                                                                                                                                                                              :     12.1326:     25.1870:     17.2595:      7.9275:      0.0001:    YES   
*:          28102:CC[N+](C)(CC)CC1=C(OC(=O)N(C)C)C=CC(=C1)CC2=CC=CC=C2                                                                                                                                                                                 :     11.2442:     19.3600:     16.2774:      3.0826:      0.0001:    YES   
*:          28107:CCCCCCC[N+]1=CC=C(CCS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)C=C1                                                                                                                                                                               :     13.0770:     19.6310:     18.3036:      1.3274:      0.0001:    YES   
*:          28108:CCN(CC)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(CC)CC)C=C1                                                                                                                                                                       :     11.7000:     12.0900:     16.7812:     -4.6912:      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   
*:          28119:C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O                                                                                                                                                                      :      3.4885:      8.9000:      7.7032:      1.1968:      0.0002:    YES   
*:          28123:C[CH]1C[CH]2[CH](CC[C]3(C)[CH]2CC[C]3(O)C(C)=O)[C]4(C)CCC(=O)C=C14                                                                                                                                                                   :      4.3866:      7.8730:      8.6960:     -0.8230:      0.0002:    YES   
*:          28125:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3CCC2=CC1=O                                                                                                                                                                 :      3.5723:     11.5020:      7.7958:      3.7062:      0.0002:    YES   
*:          28129:C[CH]1C[C]2(C)[CH]3[CH](O)C[C]4(C)[CH](CC[C]4(O)C(=O)CO)[CH]3CCC2=CC1=O                                                                                                                                                              :      7.7309:      7.1150:     12.3933:     -5.2783:      0.0002:    YES   
*:          28140:CCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                           :      6.1947:     14.2810:     10.6949:      3.5861:      0.0001:    YES   
*:          28144:CC(=O)C(C)(C1=CC=C(C=C1)[N+](C)(C)C)C2=CC=C(C=C2)[N+](C)(C)C                                                                                                                                                                         :     14.8475:     22.1890:     20.2608:      1.9282:      0.0001:    YES   
*:          28148:CCOC(=O)N1CCN(CCCOC2=C(C=CC=C2)C3CCCCC3)CC1                                                                                                                                                                                          :      6.3530:     11.9510:     10.8700:      1.0810:      0.0001:    YES   
*:          28151:C[N+]1(CCC[CH]1C2=CN=CC=C2)CC[N+]3(C)CCC[CH]3C4=CN=CC=C4                                                                                                                                                                             :     16.8408:     26.0740:     22.4645:      3.6095:      0.0001:    YES   
*:          28152:CCN(CC)C1=CC(=C(CCC2=C(N)C=C(C=C2)N(CC)CC)C=C1)N                                                                                                                                                                                     :      8.3117:     13.2040:     13.0354:      0.1686:      0.0001:    YES   
*:          28159:CCCCCC(=CC1=CC=CC=C1)[CH]2OCC(C)(C)[CH](O2)C(C)C                                                                                                                                                                                     :      2.0225:      4.4570:      6.0824:     -1.6254:      0.0001:    YES   
*:          28162:CC1(C)[CH]2CC[CH]3[CH](CC[C]4(C)[CH](O)CC[C]34C)[C]2(C)C=CC1=O                                                                                                                                                                       :      2.1393:      8.1560:      6.2116:      1.9444:      0.0002:    YES   
*:          28163:C[CH](CO)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                                    :      4.4276:      9.5200:      8.7414:      0.7786:      0.0002:    YES   
*:          28165:CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[C](C)(O)C[C]12C                                                                                                                                                                   :      3.6538:     11.2450:      7.8859:      3.3591:      0.0002:    YES   
*:          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   
*:          28173:CCCCCC[CH]1C=C[CH](CCCCCCCC(O)=O)[CH]2[CH]1C(=O)OC2=O                                                                                                                                                                                :      4.8050:      8.2520:      9.1586:     -0.9066:      0.0001:    YES   
*:          28175:CCOC(=O)[CH]1CC[CH](OC(C)=O)[CH](C1)O[CH]2C[CH](CC[CH]2OC(C)=O)C(=O)OCC                                                                                                                                                              :      9.1130:     12.7930:     13.9212:     -1.1282:      0.0001:    YES   
*:          28182:CC1(C)CCC[N+]1(C)CCOC(=O)[C](O)(C2CCCC2)C3=CC=CC=C3                                                                                                                                                                                  :     10.8110:     16.5830:     15.7984:      0.7846:      0.0001:    YES   
*:          28183:CCCCCCCCOC(=O)C1=CC=C(OCCCN2CCOCC2)C=C1                                                                                                                                                                                              :      4.8211:     10.0490:      9.1764:      0.8726:      0.0000:    YES   
*:          28190:CCCCN(CCCC)C[C](C)(O)CNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                       :      9.6004:     17.1340:     14.4601:      2.6739:      0.0001:    YES   
*:          28192:CCCCN(CC(C)C)C[CH](O)CNC1=C2N=C(C)C=CC2=CC(=C1)OC                                                                                                                                                                                    :      9.4898:     17.2150:     14.3378:      2.8772:      0.0001:    YES   
*:          28197:CC1=CC=CC=[N+]1CCCCCCCCCC[N+]2=C(C)C=CC=C2                                                                                                                                                                                           :     12.8868:     11.3200:     18.0933:     -6.7733:      0.0000:    YES   
*:          28203:CCOC(=O)N1CCN(CCCCOC2=CC=C(C=C2)C(C)(C)CC)CC1                                                                                                                                                                                        :      5.0826:     11.5930:      9.4654:      2.1276:      0.0001:    YES   
*:          28204:CCCCOC1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                                           :      8.2851:     12.8630:     13.0060:     -0.1430:      0.0001:    YES   
*:          28206:CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C                                                                                                                                                                                   :      1.1313:      6.8010:      5.0972:      1.7038:      0.0000:    YES   
*:          28207:CCC(=O)O[CH]1CC[CH]2[CH]3CC[CH]4CCCC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                             :      1.6374:      2.8420:      5.6567:     -2.8147:      0.0002:    YES   
*:          28217:CCCCCCCC[C](CCN(CC)CC)(C(O)=O)C1=CC=CC=C1                                                                                                                                                                                            :      4.0794:      9.1820:      8.3564:      0.8256:      0.0000:    YES   
*:          28219:CC[N+](C)(CC)CCOC(=O)[CH](C1=CC=CC=C1)C2(O)CCC(C)CC2                                                                                                                                                                                 :      9.6769:     19.8570:     14.5446:      5.3124:      0.0001:    YES   
*:          28223:CCCCCN(CCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                                              :      5.3524:     10.7670:      9.7638:      1.0032:      0.0001:    YES   
*:          28225:CCN(CC)CCOC(=O)NC1=CC(=C(NC(=O)OCCN(CC)CC)C(=C1)C)C                                                                                                                                                                                  :     13.2545:     15.6380:     18.4997:     -2.8617:      0.0001:    YES   
*:          28229:CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC)S(O)(=O)=O                                                                                                                                                                                           :      4.4783:      8.0610:      8.7974:     -0.7364:      0.0000:    YES   
*:          28233:CCCCCCCCCCCCCCCCNC1=CC=CC=C1                                                                                                                                                                                                         :      0.9023:      3.5330:      4.8440:     -1.3110:      0.0000:    YES   
*:          28238:C[N+]1(CCCCCC1)CC2=CC=C(C[N+]3(C)CCCCCC3)C=C2                                                                                                                                                                                        :     12.9699:     18.8040:     18.1851:      0.6189:      0.0001:    YES   
*:          28253:CCCC[CH](CC)C(=O)OCCCNC(=O)[CH](C)OC(=O)[CH](CC)CCCC                                                                                                                                                                                 :      6.4824:     10.1610:     11.0130:     -0.8520:      0.0001:    YES   
*:          28255:CCCCCCCCCCCCCCCCCC1=NC=CN1CCO                                                                                                                                                                                                        :      2.0410:      6.3990:      6.1029:      0.2961:      0.0000:    YES   
*:          28259:CCCCCCCCC=CCCCCCCCCCCCC(O)=O                                                                                                                                                                                                         :      0.1731:      3.8570:      4.0379:     -0.1809:      0.0000:    YES   
*:          28276:CCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1                                                                                                                                                                                                    :      2.5451:      8.1370:      6.6601:      1.4769:      0.0000:    YES   
*:          28283:CCCCCCCCCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                                          :     -0.2789:      1.4180:      3.5382:     -2.1202:      0.0000:    YES   
*:          28284:CCCCCCCCCCCC(=O)OC[CH](C)CCC[CH](C)CC                                                                                                                                                                                                :     -0.6722:      1.4180:      3.1034:     -1.6854:      0.0000:    YES   
*:          28287:CCCCCC[CH](O)CCCCCCCCCCC(=O)OCCCC                                                                                                                                                                                                    :      2.0648:      5.8540:      6.1292:     -0.2752:      0.0000:    YES   
*:          28292:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCO                                                                                                                                                                                                   :      7.9114:     17.9000:     12.5928:      5.3072:      0.0000:    YES   
*:          28294:CCCCCCCC(O)(CCCCCCC)CCCCCCC                                                                                                                                                                                                          :     -0.5118:      2.7850:      3.2807:     -0.4957:      0.0000:    YES   
*:          28295:CCCCCCCCCCCCCCCCCCCCCCO                                                                                                                                                                                                              :     -2.3449:      2.7850:      1.2541:      1.5309:      0.0000:    YES   
*:          28297:CCCC[CH](CC)CSCCO[CH](C)OCCSC[CH](CC)CCCC                                                                                                                                                                                            :      1.5211:      6.1480:      5.5281:      0.6199:      0.0001:    YES   
*:          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   
*:          28328:O=C(O[CH](C1=CC=CC=C1)C2=CC=C3C=CC=CC3=N2)C4=CC=CC=C4                                                                                                                                                                                :      6.0433:     10.5390:     10.5276:      0.0114:      0.0001:    YES   
*:          28329:C[CH]1CN1C2=CC(=O)C3=C(C4C5=C(C=CC=C5)C3C6=C4C=CC=C6)C2=O                                                                                                                                                                            :      7.3588:     13.4990:     11.9819:      1.5171:      0.0003:    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   
*:          28337:OC(=O)C1=CC=C(N[CH](C2=CC=CC=C2)C3=C(O)C4=NC=CC=C4C=C3)C=C1                                                                                                                                                                          :     10.3049:     20.1370:     15.2389:      4.8981:      0.0001:    YES   
*:          28343:OC1=C(C=NNC(=S)NN=CC2=C3C=CC=CC3=CC=C2O)C4=C(C=CC=C4)C=C1                                                                                                                                                                            :     10.1410:     18.1190:     15.0577:      3.0613:      0.0002:    YES   
*:          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   
*:          28349:OC1=C(O)C2=CC=CC=C2C(=C1)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                   :      6.4624:     13.3870:     10.9909:      2.3961:      0.0001:    YES   
*:          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   
*:          28389:OC1=CC=C(O)C2=C1CN(CC3=CC=CC=C3)C(=S)N(CC4=CC=CC=C4)C2                                                                                                                                                                               :      9.1285:     17.1160:     13.9384:      3.1776:      0.0002:    YES   
*:          28392:OC1=C(CC2CCC(CC2)C3=CC=CC=C3)C(=O)C4=C(C=CC=C4)C1=O                                                                                                                                                                                  :      4.8414:      9.1280:      9.1989:     -0.0709:      0.0001:    YES   
*:          28394:CCCCCOC(=O)C(C1=CC=CC=C1)=C2OC(=O)C(=C2O)C3=CC=CC=C3                                                                                                                                                                                 :      7.4022:     12.0790:     12.0299:      0.0491:      0.0001:    YES   
*:          28399:CC1=CC=C(SC=C(SC2=CC=C(C)C=C2)SC3=CC=C(C)C=C3)C=C1                                                                                                                                                                                   :      3.0300:      7.5200:      7.1963:      0.3237:      0.0001:    YES   
*:          28401:O[CH]([CH](N1CCC2=C(C1)C=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      5.3549:     12.3430:      9.7666:      2.5764:      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   
*:          28406:O[C]1(OCCN(CC2=CC=CC=C2)[CH]1C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                 :      6.9033:     14.3180:     11.4783:      2.8397:      0.0001:    YES   
*:          28409:O[C]1(CN(C[CH](O1)C2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      7.0013:     14.3180:     11.5867:      2.7313:      0.0001:    YES   
*:          28415:CN(C)C1=CC2=C(C=C1)N(C(=O)C3=CC=CC=C3)C4=C(S2)C=C(C=C4)N(C)C                                                                                                                                                                         :     10.4696:     13.3760:     15.4210:     -2.0450:      0.0002:    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   
*:          28419:CC1=CC=C(C=C1)N=C(NCCO)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.6828:     12.8930:     11.2346:      1.6584:      0.0001:    YES   
*:          28427:CC(C)(O)CC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                      :      4.3028:      8.3570:      8.6033:     -0.2463:      0.0001:    YES   
*:          28437:CCOC1=CC=C(N[CH](CC2=CC=CC=C2)C3=CC=C(OC)C=C3)C=C1                                                                                                                                                                                   :      5.4351:      9.7750:      9.8551:     -0.0801:      0.0001:    YES   
*:          28450:CCC1=C(NC2=C3C=NN(C4=CC=CC=C4)C3=NC(=N2)CC)C(=CC=C1)CC                                                                                                                                                                               :      9.5966:     15.3620:     14.4559:      0.9061:      0.0002:    YES   
*:          28452:CCN(CC)C1=CC=C(C=CC2=CC(=C3C=C(C)C=CC3=N2)C)C=C1                                                                                                                                                                                     :      4.0336:      9.2680:      8.3057:      0.9623:      0.0001:    YES   
*:          28454:C(CC[N+]1=CC2=C(C=CC=C2)C=C1)CC[N+]3=CC4=CC=CC=C4C=C3                                                                                                                                                                                :     15.5708:     14.0410:     21.0605:     -7.0195:      0.0001:    YES   
*:          28458:CN(C)C1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C3=CC=C(C=C3)N(C)C                                                                                                                                                                                :      8.8403:     11.9910:     13.6197:     -1.6287:      0.0001:    YES   
*:          28459:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)CCC4=CC=CC=C4                                                                                                                                                                                 :      6.6684:     14.9910:     11.2187:      3.7723:      0.0001:    YES   
*:          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   
*:          28465:CO[CH]1[CH](OC(N)=O)[CH](OC(C)=O)[CH](OC2=CC=C3C(=C2C)OC(=O)C4=C3OC(=N4)C)OC1(C)C                                                                                                                                                    :     18.1730:     22.7720:     23.9374:     -1.1654:      0.0002:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                                                                               :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          28480:CCOC(=O)[CH](CC(=O)C1=CC2=C(OCO2)C=C1)CC3=CC(=C(OC)C(=C3)OC)OC                                                                                                                                                                       :     11.2060:     14.9750:     16.2351:     -1.2601:      0.0001:    YES   
*:          28481:CC1=CC=C(C=C1)S(=O)(=O)OC[CH]2O[CH](O[CH]3[CH]2O[CH]4OC(C)(C)O[CH]34)C5=CC=CC=C5                                                                                                                                                     :     11.8344:     17.5770:     16.9298:      0.6472:      0.0003:    YES   
*:          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   
*:          28485:CC1(C)O[CH]2O[CH]3[CH](CNCC4=CC=CC=C4)O[CH](O[CH]3[CH]2O1)C5=CC=CC=C5                                                                                                                                                                :     11.5992:     17.3980:     16.6698:      0.7282:      0.0003:    YES   
*:          28493:CCC(=O)OCC(CC(=O)NCCC1=CC=CC=C1)=NCCC2=CC=CC=C2                                                                                                                                                                                      :      7.7294:     12.9870:     12.3917:      0.5953:      0.0001:    YES   
*:          28495:CCOC(=O)CC[CH](NC(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(C)C=C2)C=C1)C(=O)OCC                                                                                                                                                                  :     11.0788:     16.0890:     16.0945:     -0.0055:      0.0001:    YES   
*:          28500:CC1=CC2=C(OC3(CC2(C)C)CC(C)(C)C4=C(O3)C=CC(=C4)C)C=C1                                                                                                                                                                                :      4.7021:      5.6620:      9.0448:     -3.3828:      0.0002:    YES   
*:          28501:OC1=C(CCC[CH]2CC[CH]3CCCC[CH]3C2)C(=O)C4=C(C=CC=C4)C1=O                                                                                                                                                                              :      3.8613:      7.6540:      8.1153:     -0.4613:      0.0001:    YES   
*:          28502:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                               :      8.6398:     13.5160:     13.3981:      0.1179:      0.0002:    YES   
*:          28504:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3C=CC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]12C                                                                                                                                                              :      9.1940:     12.8240:     14.0108:     -1.1868:      0.0004:    YES   
*:          28506:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4C(=O)C[C]13C                                                                                                                                                           :      8.7275:     16.0960:     13.4950:      2.6010:      0.0003:    YES   
*:          28507:CC(=O)OCC(=O)[C]1(O)C[CH]2O[C]23[CH]4C=CC5=CC(=O)CC[C]5(C)[CH]4[CH](O)C[C]13C                                                                                                                                                        :     10.3187:     14.2600:     15.2541:     -0.9941:      0.0003:    YES   
*:          28509:CCN(CC)CCOC1=CC=C(C=C1)C=C2CCCC3=C2C=CC=C3                                                                                                                                                                                           :      4.3401:      8.0660:      8.6446:     -0.5786:      0.0001:    YES   
*:          28526:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)C=[N+]=[N-]                                                                                                                               :     18.0502:     20.1190:     23.8016:     -3.6826:      0.0002:    YES   
*:          28531:OC1=C(CN2CCOCC2)C=C(OCC3=CC=CC=C3)C=C1CN4CCOCC4                                                                                                                                                                                      :     10.0981:     19.4250:     15.0103:      4.4147:      0.0001:    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   
*:          28536:CC1=CC(=CC(=C1O)CC2=C(O)C(=CC(=C2)C(C)(C)C)C=O)C(C)(C)C                                                                                                                                                                              :      5.5628:      9.9210:      9.9963:     -0.0753:      0.0001:    YES   
*:          28540:CC(=O)OCC(=O)[C]12O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                                 :      5.7268:     11.0210:     10.1777:      0.8433:      0.0003:    YES   
*:          28545:CC(=O)OCC(=O)[C]1(O)CC[C]2(O)[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C                                                                                                                                                                 :     10.0368:     11.5330:     14.9425:     -3.4095:      0.0002:    YES   
*:          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   
*:          28552:CC[CH]([CH](CC)C1=CC=C(C=C1)N2CCCC2)C3=CC=C(OC)C=C3                                                                                                                                                                                  :      3.7443:      5.8390:      7.9859:     -2.1469:      0.0001:    YES   
*:          28557:CCCOC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                       :      5.5645:      9.7120:      9.9983:     -0.2863:      0.0001:    YES   
*:          28558:CCN(CC)CCOC(=O)C(OC(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      5.5061:      9.7120:      9.9336:     -0.2216:      0.0001:    YES   
*:          28559:CC(C)CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      5.5061:      9.7120:      9.9336:     -0.2216:      0.0001:    YES   
*:          28569:CC(C)(CC(C(N)=O)(C1=CC=CC=C1)C2=CC=CC=C2)[N+]3(C)CCCC3                                                                                                                                                                               :     11.1405:     21.2010:     16.1627:      5.0383:      0.0001:    YES   
*:          28571:CCOC(=O)[CH](N(CCCN(CC)CC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                    :      6.0429:      9.1730:     10.5271:     -1.3541:      0.0001:    YES   
*:          28573:OC(=O)C1=C2CN(COC2=C(O)C3=C1CN(CO3)C4CCCCC4)C5CCCCC5                                                                                                                                                                                 :     11.2921:     17.7640:     16.3303:      1.4337:      0.0003:    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   
*:          28575:C[CH](O)CNS(=O)(=O)C1=CC=C(NC(=O)CCCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC[CH](C)O)C=C1                                                                                                                                                      :     20.1985:     24.7500:     26.1766:     -1.4266:      0.0002:    YES   
*:          28580:CC1=CC(=C(O)C(=C1)C(C)(C)C)CC2=C(O)C(=CC(=C2)C)C(C)(C)C                                                                                                                                                                              :      5.1930:     10.3750:      9.5875:      0.7875:      0.0001:    YES   
*:          28581:COC1=CC=C(C=C1)C(C[CH](C)CC(C)(C)C)C2=CC=C(OC)C=C2                                                                                                                                                                                   :      1.4398:      4.7900:      5.4382:     -0.6482:      0.0001:    YES   
*:          28586:CC(=O)OCC=C1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                                      :      6.0542:     10.8120:     10.5396:      0.2724:      0.0002:    YES   
*:          28588:CC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)=O                                                                                                                                                                     :      3.8054:      8.9630:      8.0535:      0.9095:      0.0002:    YES   
*:          28590:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC=C(C(C)=O)[C]4(C)CC(=O)[CH]23)C1                                                                                                                                                             :      3.9009:      9.8100:      8.1591:      1.6509:      0.0002:    YES   
*:          28592:CC(=O)O[CH]1C[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCC2=CC1=O)OC(C)=O                                                                                                                                                                :      5.6040:      8.4120:     10.0419:     -1.6299:      0.0002:    YES   
*:          28593:CC(=O)O[CH]1C[CH]2[CH]3CC[CH](OC(C)=O)[C]3(C)CC[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                              :      5.4554:      9.2620:      9.8777:     -0.6157:      0.0002:    YES   
*:          28604:CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                              :      7.6979:     12.9280:     12.3568:      0.5712:      0.0002:    YES   
*:          28606:CC(C)C1=CC2=C(C=C1)[C]3(C)CCC[C](C)(COCCC#N)[CH]3CC2                                                                                                                                                                                 :      2.4942:      6.6880:      6.6039:      0.0841:      0.0001:    YES   
*:          28609:CCCCN(CCCC)[CH](C)[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                                   :      5.3655:      7.9320:      9.7782:     -1.8462:      0.0001:    YES   
*:          28612:C[CH]1CC(C)(C)CN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                               :      3.4148:      7.4440:      7.6217:     -0.1777:      0.0001:    YES   
*:          28613:C[CH](CN1[CH](C)CC[CH]1C)OC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                         :      4.0460:      7.4440:      8.3195:     -0.8755:      0.0001:    YES   
*:          28620:CC(=NOCC(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                     :      6.2399:      9.7640:     10.7450:     -0.9810:      0.0002:    YES   
*:          28631:CC[N+](C)(CC)CCCN(C)C(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                :     12.5244:     21.2150:     17.6926:      3.5224:      0.0001:    YES   
*:          28635:CC(=O)O[CH]1CC[C]2(C)[CH](CC=C3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                                                 :      2.7809:      6.1200:      6.9208:     -0.8008:      0.0002:    YES   
*:          28637:CCC(=O)O[CH]1CC[CH]2[CH]3[CH](C)CC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                     :      3.2529:      6.3930:      7.4427:     -1.0497:      0.0002:    YES   
*:          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   
*:          28644:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C(C)=O)[CH]3C[CH]5O[C]25C1                                                                                                                                                            :      3.4757:      9.0460:      7.6890:      1.3570:      1.0003:          No
*:          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   
*:          28657:CCCCCCCCCCCC(=O)OC[C]1(C)COC(=N1)C2=CC=CC=C2                                                                                                                                                                                         :      2.2624:      6.8420:      6.3476:      0.4944:      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   
*:          28662:C[CH](OC(=O)NC1=CC=C(C)C(=C1)NC(=O)O[CH](C)N2CCCCC2)N3CCCCC3                                                                                                                                                                         :     14.9378:     13.5470:     20.3608:     -6.8138:      0.0001:    YES   
*:          28665:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]2CC[C]4(C)[CH]3CCC45SCCS5)C1                                                                                                                                                                    :      1.9399:      7.2640:      5.9912:      1.2728:      2.0003:          No
*:          28667:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                                               :      2.3634:      6.1360:      6.4593:     -0.3233:      0.0002:    YES   
*:          28681:CCCCOC1=C(C=CC=C1NC(=O)CN2CCOCC2)C(=O)OCCN(CC)CC                                                                                                                                                                                     :     10.8148:     18.3640:     15.8026:      2.5614:      0.0001:    YES   
*:          28682:C[N+](C)(C)CCOC(OCC[N+](C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                              :     14.9621:     23.1290:     20.3876:      2.7414:      0.0001:    YES   
*:          28686:CCC[CH](C)C1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                                      :      7.3521:     11.4700:     11.9745:     -0.5045:      0.0001:    YES   
*:          28689:CCCCCCCCCCCCC1=CC=C(OC(=O)OCCCC)C=C1                                                                                                                                                                                                 :      2.1793:      1.8730:      6.2557:     -4.3827:      0.0000:    YES   
*:          28690:CCCCCCCCCCCCCCCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                                 :      2.1793:      3.4960:      6.2557:     -2.7597:      0.0000:    YES   
*:          28692:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)C2CCCCC2                                                                                                                                                                                        :      3.6773:      8.3060:      7.9119:      0.3941:      0.0000:    YES   
*:          28693:CCCCCCCCCCCC[CH](CN(C)C)C(=O)C1=CC=CC=C1                                                                                                                                                                                             :      1.3994:      6.7120:      5.3935:      1.3185:      0.0000:    YES   
*:          28697:CCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                     :      6.0081:      9.9140:     10.4887:     -0.5747:      0.0001:    YES   
*:          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   
*:          28708:CCCCCC[CH](CC=CCCCCCCCC(=O)OCCOC)OC(C)=O                                                                                                                                                                                             :      2.2748:      6.2750:      6.3614:     -0.0864:      0.0000:    YES   
*:          28711:CCCCCCCCC(=O)OCCNC(=O)[CH](C)OC(=O)CCCCCCCC                                                                                                                                                                                          :      6.5569:     10.0380:     11.0954:     -1.0574:      0.0000:    YES   
*:          28712:CCCCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                           :      6.2711:      9.5880:     10.7794:     -1.1914:      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   
*:          28722:CCCCCCCCCCCC(=O)O[CH](C)C(=O)N(CCCC)CCCC                                                                                                                                                                                             :      3.7406:      6.9510:      7.9819:     -1.0309:      0.0000:    YES   
*:          28723:CCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                                   :      0.8500:      3.6360:      4.7862:     -1.1502:      0.0000:    YES   
*:          28726:CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)C                                                                                                                                                                                                     :     -0.3691:      1.2950:      3.4384:     -2.1434:      0.0000:    YES   
*:          28729:CCCCCCCCCCCCCCCC[N+]1(CCOCC1)C[CH]2CO2                                                                                                                                                                                               :      5.5877:     15.5620:     10.0239:      5.5381:      0.0000:    YES   
*:          28735:CCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(O)=O                                                                                                                                                                                                 :      6.3230:     15.4930:     10.8367:      4.6563:      0.0000:    YES   
*:          28742:O=C1C2=CC=CC3=C2C(=CC=C3)C1=C4CC5=CC=CC6=CC=CC4=C56                                                                                                                                                                                  :      6.2833:      9.5880:     10.7929:     -1.2049:      0.0003:    YES   
*:          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   
*:          28760:O=C(NC1=CC2=C(C=C1)C3=CC=CC=C3C2)C4=C5C=CC=CC5=CC=C4                                                                                                                                                                                 :      6.4479:     11.4320:     10.9749:      0.4571:      0.0002:    YES   
*:          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   
*:          28774:O=C(CC1=C2C=CC=CC2=CC=C1)OC(=O)CC3=C4C=CC=CC4=CC=C3                                                                                                                                                                                  :      5.8501:      8.6560:     10.3139:     -1.6579:      0.0001:    YES   
*:          28787:C1=CC=C(C=C1)N(N(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                 :      7.4251:      6.9360:     12.0552:     -5.1192:      0.0001:    YES   
*:          28789:O=C(NCCNC(=O)OC1=C2C=CC=CC2=CC=C1)OC3=C4C=CC=CC4=CC=C3                                                                                                                                                                               :     12.8758:     12.5510:     18.0811:     -5.5301:      0.0001:    YES   
*:          28795:CC1=C(C=CC(=C1)NC(=O)C2=CC=C(N)C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                   :     20.8048:     28.5580:     26.8468:      1.7112:      0.0002:    YES   
*:          28802:COC1=C(C=CC=C1)C(=O)OC2=C(C(C)=O)C(=CC=C2)OC(=O)C3=C(OC)C=CC=C3                                                                                                                                                                      :     10.4356:     12.7100:     15.3834:     -2.6734:      0.0001:    YES   
*:          28805:C[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                           :      5.5228:     12.4960:      9.9522:      2.5438:      0.0002:    YES   
*:          28810:NC1=C(CC(C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5)C=CC=C1                                                                                                                                                                                 :     10.8907:     15.3090:     15.8866:     -0.5776:      0.0002:    YES   
*:          28812:C(OC1=NC(=NC(=N1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                             :     10.5434:     10.0010:     15.5025:     -5.5015:      0.0001:    YES   
*:          28818:CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3C4=C2C=C(NC(C)=O)C=C4                                                                                                                                                                               :      9.0566:     13.4530:     13.8588:     -0.4058:      0.0001:    YES   
*:          28822:N=C(NC1=C2C=CC=CC2=CC=C1)SCCSC(=N)NC3=C4C=CC=CC4=CC=C3                                                                                                                                                                               :     10.8029:     18.5110:     15.7895:      2.7215:      0.0002:    YES   
*:          28825:COC1=CC(=CC=C1O)C(CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3                                                                                                                                                                                :      6.2094:     14.9430:     10.7112:      4.2318:      0.0001:    YES   
*:          28838:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=C(C=C4)C5=NCCN5                                                                                                                                                          :     19.2105:     21.2770:     25.0844:     -3.8074:      0.0004:    YES   
*:          28842:COC1=CC2=C(C=C1OC(C)=O)[CH]([CH]3COC(=O)[CH]3C2)C4=CC=C(OC(C)=O)C(=C4)OC                                                                                                                                                             :     10.5216:     12.6600:     15.4784:     -2.8184:      0.0002:    YES   
*:          28844:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)[CH](OC(C)=O)C4=C2C=C5OCOC5=C4                                                                                                                                                            :     11.1196:     15.6070:     16.1396:     -0.5326:      0.0003:    YES   
*:          28848:CN(C)C[CH](OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                               :      6.5677:     10.2170:     11.1073:     -0.8903:      0.0001:    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   
*:          28863:CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC4=C(OCO4)C=C3                                                                                                                                                                            :      9.0969:     10.9430:     13.9034:     -2.9604:      0.0002:    YES   
*:          28867:C[CH](S[CH](C)C(=O)NN=CC=CC1=CC=CC=C1)C(=O)NN=CC=CC2=CC=CC=C2                                                                                                                                                                        :      7.8195:     14.9030:     12.4912:      2.4118:      0.0001:    YES   
*:          28880:CCOCC1=C(C=CC=C1)C(O)(C2=C(OC)C=CC=C2)C3=C(OC)C=CC=C3                                                                                                                                                                                :      7.6465:     13.0710:     12.3000:      0.7710:      0.0001:    YES   
*:          28885:COC1=C(O)C=C2OC3=CC(=C(CC=C(C)C)C(=C3C(=O)C2=C1CC=C(C)C)O)O                                                                                                                                                                          :     10.8257:     15.6880:     15.8147:     -0.1267:      0.0001:    YES   
*:          28889:CCO[CH]1[CH]2COC(=O)[CH]2[CH](C3=CC(=C(OC)C(=C3)OC)OC)C4=C1C=C5OCOC5=C4                                                                                                                                                              :     10.6572:     14.7900:     15.6284:     -0.8384:      0.0003:    YES   
*:          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   
*:          28899:CN=C1C=CC(C=C1)=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                                              :      7.0703:      8.5720:     11.6629:     -3.0909:      0.0001:    YES   
*:          28903:CCN(CC)CCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)N                                                                                                                                                                           :     13.2098:     17.8730:     18.4503:     -0.5773:      0.0002:    YES   
*:          28909:CN(C)C1=CC=C(C=C1)C([CH](O)C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C                                                                                                                                                                            :      8.7288:     12.3230:     13.4965:     -1.1735:      0.0001:    YES   
*:          28911:COC1=CC(=CC=C1O)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                                              :      8.0824:     13.2200:     12.7819:      0.4381:      0.0001:    YES   
*:          28924:C[CH]1C[CH](C)C(=O)[CH](C1)[CH](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)C3=CC=CC=C3                                                                                                                                                            :      9.6958:     16.5160:     14.5656:      1.9504:      0.0001:    YES   
*:          28930:CC(=O)CC(=NCCNCCN=C(CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                  :      7.7854:     15.1800:     12.4535:      2.7265:      0.0001:    YES   
*:          28931:C[CH](CN1CCCCCCC1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      4.7692:      9.3770:      9.1190:      0.2580:      0.0001:    YES   
*:          28933:CN(CCCC[CH]1CCCN(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                                :      7.7688:     11.1050:     12.4351:     -1.3301:      0.0001:    YES   
*:          28938:CC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                                                           :      8.2722:     15.5730:     12.9917:      2.5813:      0.0001:    YES   
*:          28945:C[CH](CN(C)C)OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(O[CH](C)CN(C)C)C=C1                                                                                                                                                                     :     11.6984:     17.0710:     16.7795:      0.2915:      0.0001:    YES   
*:          28954:CCOC(=O)[CH](O[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)C2=CC=CC=C2                                                                                                                                                 :     12.6269:     18.2960:     17.8059:      0.4901:      0.0001:    YES   
*:          28959:CC(=O)C[CH](SCCSCCS[CH](CC(C)=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                              :      3.6817:     15.0860:      7.9167:      7.1693:      0.0001:    YES   
*:          28967:O=C(OCCN1CCCCCCCC1)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                         :      4.2647:      8.7400:      8.5612:      0.1788:      0.0001:    YES   
*:          28969:CCCCCCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                                        :      6.0726:      9.1430:     10.5599:     -1.4169:      0.0001:    YES   
*:          28973:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)NC(=N)NC(=N)NC1=CC=CC=C1                                                                                                                                            :     22.7269:     30.3210:     28.9718:      1.3492:      0.0001:    YES   
*:          28976:CCN(CC)CCC(C(=O)N1CCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                     :      5.8264:     12.3760:     10.2878:      2.0882:      0.0001:    YES   
*:          28985:CCCCN(C(=O)OCCOC(=O)N(CCCC)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                   :      8.7499:      7.5040:     13.5197:     -6.0157:      0.0001:    YES   
*:          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   
*:          28993:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4C=CC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                               :      4.6521:      9.8790:      8.9895:      0.8895:      0.0003:    YES   
*:          29005:CC1=CC(=C(O)C(=C1)C)CN(CC2=C(O)C(=CC(=C2)C)C)C3CCCCC3                                                                                                                                                                                :      8.4800:     14.1580:     13.2214:      0.9366:      0.0001:    YES   
*:          29006:CCN(CC)CCOC(=O)C(O)(C1=CC(=CC(=C1)C)C)C2=CC(=CC(=C2)C)C                                                                                                                                                                              :      6.9108:      9.5130:     11.4866:     -1.9736:      0.0001:    YES   
*:          29013:CCN(CC)C[CH](OC)[CH](COC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                             :      6.6490:     12.4950:     11.1972:      1.2978:      0.0001:    YES   
*:          29016:CCOC1=CC=C(CCNC(=O)CC2=CC(=C(OCC)C=C2)OCC)C=C1OCC                                                                                                                                                                                    :      8.3080:     14.0930:     13.0312:      1.0618:      0.0001:    YES   
*:          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   
*:          29030:CC(C)CNCC(=O)NC1=CC=C(C=C1)C2=CC=C(NC(=O)CNCC(C)C)C=C2                                                                                                                                                                               :     12.6687:     16.0200:     17.8522:     -1.8322:      0.0001:    YES   
*:          29032:CCN(CC)C1=CC=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC=C(C=C2)N(CC)CC                                                                                                                                                                           :     12.6322:     16.4670:     17.8119:     -1.3449:      0.0001:    YES   
*:          29038:CC(=O)[C]12OC(C)(C)O[CH]1C[CH]3[CH]4CCC5=CC(=O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                                :      4.3728:      9.7330:      8.6808:      1.0522:      0.0003:    YES   
*:          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   
*:          29047:C[CH]1C[CH]2[CH]3CC[C](O)(C(=O)COC(C)=O)[C]3(C)C[CH](O)[CH]2[C]4(C)CCC(=O)C=C14                                                                                                                                                      :      7.3466:     11.0820:     11.9684:     -0.8864:      0.0002:    YES   
*:          29050:CCCCN(CCCC)C[CH](O)C1=CC=C(CCC2=CC=CC=C2)C=C1                                                                                                                                                                                        :      4.1208:     10.0330:      8.4022:      1.6308:      0.0001:    YES   
*:          29052:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                                       :      5.0706:      7.8100:      9.4523:     -1.6423:      0.0001:    YES   
*:          29053:CCCCN(CCCC)CCCC(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                           :      4.5394:      9.9550:      8.8650:      1.0900:      0.0001:    YES   
*:          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   
*:          29064:OC[CH](O)[CH](O)[CH](O)[CH](O)[CH](NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N[CH]([CH](O)[CH](O)[CH](O)[CH](O)CO)S(O)(=O)=O)C=C2)S(O)(=O)=O                                                                                                    :     38.9293:     37.1570:     46.8841:     -9.7271:      0.0002:    YES   
*:          29065:CC1=CC(=C(O)C(=C1)C)CNCCCCCCNCC2=C(O)C(=CC(=C2)C)C                                                                                                                                                                                   :     10.7613:     17.7900:     15.7434:      2.0466:      0.0001:    YES   
*:          29067:CCCCCCCCCCCCNC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(N)C=C2                                                                                                                                                                                    :      7.1373:     11.8120:     11.7370:      0.0750:      0.0001:    YES   
*:          29070:CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[C](O)(CC=C)C[C]12C                                                                                                                                                                :      3.6410:     11.1270:      7.8717:      3.2553:      0.0002:    YES   
*:          29071:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC(=O)[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                              :      4.8319:     11.8120:      9.1883:      2.6237:      0.0002:    YES   
*:          29072:CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                                 :      2.0670:      6.3530:      6.1316:      0.2214:      0.0000:    YES   
*:          29080:CCCCCCCN(CCCCCCC)C(=N)C1=C2C=CC=CC2=NC=C1                                                                                                                                                                                            :      4.0043:      9.4700:      8.2734:      1.1966:      0.0001:    YES   
*:          29086:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)C3=CC[C]12C                                                                                                                                                                  :      4.5560:      9.3980:      8.8833:      0.5147:      0.0002:    YES   
*:          29087:CCCCCC[CH](C)OC(=O)C1=C(C=CC=C1)C(=O)O[CH](C)CCCCCC                                                                                                                                                                                  :      4.3890:      4.9280:      8.6987:     -3.7707:      0.0000:    YES   
*:          29099:C[CH](CCC(O)=O)[CH]1CCC2=C3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                                                               :      7.7487:     10.7620:     12.4130:     -1.6510:      0.0002:    YES   
*:          29102:CCCCCCCCCCCCCCCCN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                                :      2.3027:      4.4960:      6.3922:     -1.8962:      0.0000:    YES   
*:          29103:CN(C)CCC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                   :      7.4454:      8.9210:     12.0776:     -3.1566:      0.0002:    YES   
*:          29108:C[CH]1[CH]2CC[CH]3[CH]4CC=C5C[CH](CC[C]5(C)[CH]4CC[C]23CN1C)N(C)C                                                                                                                                                                    :      2.6812:      7.1660:      6.8107:      0.3553:      0.0003:    YES   
*:          29114:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                  :      3.7916:      7.6840:      8.0382:     -0.3542:      0.0001:    YES   
*:          29120:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                                                          :      6.8651:     10.8510:     11.4361:     -0.5851:      0.0002:    YES   
*:          29126:CCCCCCCCCCCCCCCCOC(=N)C1=CC(=C(O)C=C1)OC                                                                                                                                                                                             :      3.9971:      9.0450:      8.2654:      0.7796:      0.0000:    YES   
*:          29127:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                                             :      4.8328:      9.2630:      9.1893:      0.0737:      0.0001:    YES   
*:          29133:CCCCCCCCCCCCCCCCCCC1=CC=CC=C1                                                                                                                                                                                                        :     -2.3027:      0.1340:      1.3007:     -1.1667:      0.0000:    YES   
*:          29136:CCCCCCCCCCCCCCCCNC(=O)NC1=C(OC)C=CC=C1                                                                                                                                                                                               :      5.9283:      8.7380:     10.4004:     -1.6624:      0.0000:    YES   
*:          29140:CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC                                                                                                                                                                                           :      4.4201:      7.4410:      8.7331:     -1.2921:      0.0000:    YES   
*:          29142:CCC(CC)COC(=O)CC(=CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC                                                                                                                                                                                     :      4.2447:      7.4410:      8.5392:     -1.0982:      0.0000:    YES   
*:          29143:CCCCOC(=O)C[CH](S[CH](CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC                                                                                                                                                                              :      6.5528:     11.8760:     11.0909:      0.7851:      0.0001:    YES   
*:          29147:CC(=C)C[N+](C)(C)CCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C                                                                                                                                                                                 :      6.3245:     15.4110:     10.8384:      4.5726:      0.0000:    YES   
*:          29148:CCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C(N)=O                                                                                                                                                                                             :      7.3989:     14.1170:     12.0263:      2.0907:      0.0000:    YES   
*:          29149:CCCCCCCCCCCCCCCCCC(=O)NC[N+]1=CC=CC=C1                                                                                                                                                                                               :      8.0278:     14.3310:     12.7215:      1.6095:      0.0000:    YES   
*:          29150:CCCCCCNCC1=C(O)C(=CC(=C1)C(C)(C)C)CNCCCCCC                                                                                                                                                                                           :      6.6285:     11.8150:     11.1745:      0.6405:      0.0000:    YES   
*:          29151:CCCCN(CCCC)C[CH](CN(CC)CC)N(CC)C(=O)NC1=CC=CC=C1                                                                                                                                                                                     :      8.4131:     14.2680:     13.1475:      1.1205:      0.0001:    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   
*:          29160:CCCCCC(=O)OCCCC[CH](COC(=O)CCCCC)OC(=O)CCCCC                                                                                                                                                                                         :      3.9155:      6.9100:      8.1753:     -1.2653:      0.0000:    YES   
*:          29163:CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C)C=C1                                                                                                                                                                                                  :      4.1582:      7.6880:      8.4435:     -0.7555:      0.0000:    YES   
*:          29167:OCCN1CCN=C1CCCCCS(=O)(=O)CCCCS(=O)(=O)CCCCCC2=NCCN2CCO                                                                                                                                                                               :     12.8179:     22.9870:     18.0171:      4.9699:      0.0001:    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   
*:          29185:CCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                                                                                                             :     -3.4001:     -0.4470:      0.0876:     -0.5346:      0.0000:    YES   
*:          29187:CCCCCCCCCCCCOCCCCCCCCCCCC                                                                                                                                                                                                            :     -2.8097:      0.3580:      0.7403:     -0.3823:      0.0000:    YES   
*:          29189:CCCCCCCCCCCCSCCCCCCCCCCCC                                                                                                                                                                                                            :     -2.3559:      0.3980:      1.2420:     -0.8440:      0.0000:    YES   
*:          29191:CCCCCCCCCCCCNCCCCCCCCCCCC                                                                                                                                                                                                            :     -0.4871:      2.0720:      3.3080:     -1.2360:      0.0000:    YES   
*:          29205:C1=CC=C(C=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C5=CC=CC=C25                                                                                                                                                                                :      2.6241:      5.9630:      6.7476:     -0.7846:      1.0002:          No
*:          29208:O=C(C1=CC=C(C=C1)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                                                :      3.3482:      7.9390:      7.5480:      0.3910:      0.0001:    YES   
*:          29209:OC(=O)C1=C(C=C(C=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      4.8953:     10.3090:      9.2585:      1.0505:      0.0001:    YES   
*:          29213:O=C(C[N+]1=CC2=CC=CC=C2C=C1)C3=CC4=C5C=CC=CC5=CC=C4C=C3                                                                                                                                                                              :     10.6118:     16.7300:     15.5782:      1.1518:      0.0002:    YES   
*:          29218:C1=CC=C(C=C1)N=NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                               :      5.3637:      7.5110:      9.7762:     -2.2652:      0.0001:    YES   
*:          29226:O=C(C[CH](C1=CC=CC=C1)C2=C3C=CC=CC3=CC=C2)C4=CC=CC=C4                                                                                                                                                                                :      2.9573:      8.0810:      7.1159:      0.9651:      0.0001:    YES   
*:          29228:OC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                 :      3.8511:      9.4880:      8.1040:      1.3840:      0.0001:    YES   
*:          29237:CC(=O)OC1=CC=C2C=CC=CC2=C1CN(C(C)=O)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                            :      9.1507:     11.9320:     13.9629:     -2.0309:      0.0001:    YES   
*:          29240:CC1=C(C(C2=CC=C(C=C2)[N+]([O-])=O)C3=C(C)NC4=C3C=CC=C4)C5=CC=CC=C5N1                                                                                                                                                                 :      9.6866:     14.2980:     14.5554:     -0.2574:      0.0003:    YES   
*:          29246:O=C1CC[CH](CC1=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                              :      3.6747:      9.9710:      7.9090:      2.0620:      0.0001:    YES   
*:          29252:NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(N)C=C4)C=C2                                                                                                                                                          :     17.7146:     22.6970:     23.4305:     -0.7335:      0.0002:    YES   
*:          29253:N=C(NC1=C2C=CC=CC2=CC=C1)SCCCSC(=N)NC3=C4C=CC=CC4=CC=C3                                                                                                                                                                              :     10.6569:     18.3890:     15.6280:      2.7610:      0.0002:    YES   
*:          29258:CN1CCC([CH](C1)C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      4.1949:      8.1480:      8.4841:     -0.3361:      0.0001:    YES   
*:          29264:O=C(C(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4                                                                                                                                                                                 :      7.0121:     14.0850:     11.5986:      2.4864:      0.0001:    YES   
*:          29266:CCOC1=CC(=C2C=C(CC3=CC4=C(C=C3)N=C(OCC)C=C4C)C=CC2=N1)C                                                                                                                                                                              :      5.8454:     11.3100:     10.3088:      1.0012:      0.0001:    YES   
*:          29270:CC1=NC2=C(C=C(NC(=O)CCCC(=O)NC3=CC4=C(N)C=C(C)N=C4C=C3)C=C2)C(=C1)N                                                                                                                                                                  :     15.7380:     26.4450:     21.2453:      5.1997:      0.0002:    YES   
*:          29278:CCN(CC)C(=O)[CH](C1=CC=CC=C1)C(O)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      7.6837:     14.6140:     12.3410:      2.2730:      0.0001:    YES   
*:          29281:C(CN1CCN(CC1)C2=CC=CC=C2)CN3C4=C(C=CC=C4)C5=CC=CC=C35                                                                                                                                                                                :      8.3978:     11.3510:     13.1305:     -1.7795:      0.0002:    YES   
*:          29287:COC1=CC=C(C=C1)N(CCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                              :      7.7083:     13.4930:     12.3683:      1.1247:      0.0001:    YES   
*:          29291:C[C]12CC[CH]3[CH](CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[CH]1CC[CH]2O                                                                                                                                                                    :      5.5200:      9.0790:      9.9491:     -0.8701:      0.0003:    YES   
*:          29305:CN1C2=C(C=CC=C2)C(C)(C)C1=CC=CC3=[N+](C)C4=CC=CC=C4C3(C)C                                                                                                                                                                            :     10.7118:     13.5110:     15.6887:     -2.1777:      0.0001:    YES   
*:          29306:CC1=CC2=C(C=CC=C2)C=[N+]1CCCCC[N+]3=CC4=CC=CC=C4C=C3C                                                                                                                                                                                :     15.7360:     13.9550:     21.2432:     -7.2882:      0.0001:    YES   
*:          29320:CCCCN(CCCC)CCC(=O)C1=CC2=C(C=C1)C3=C(C=CC=C3)C=C2                                                                                                                                                                                    :      4.3039:      9.4720:      8.6046:      0.8674:      0.0001:    YES   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                                                                                  :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29332:COC1=CC=C(C=C1)[CH]([CH](N2CCOCC2)C(=O)C3=CC=C(OC)C=C3)N4CCOCC4                                                                                                                                                                      :     10.2234:     18.0720:     15.1488:      2.9232:      0.0002:    YES   
*:          29343:CCCCN(CCCC)CC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                      :      5.5050:     11.0040:      9.9324:      1.0716:      0.0001:    YES   
*:          29345:CCC(=O)C(C[CH](C)N1CCCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                                  :      2.9948:      9.1670:      7.1573:      2.0097:      0.0001:    YES   
*:          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   
*:          29356:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC=C4C(=C)OC(C)=O)[CH]3CC=C2C1                                                                                                                                                               :      5.0149:      4.6250:      9.3906:     -4.7656:      0.0002:    YES   
*:          29357:CC(=O)OCC(=O)[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)OC(C)=O                                                                                                                                                              :      6.2911:     10.7350:     10.8016:     -0.0666:      0.0002:    YES   
*:          29358:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)COC(=O)CCC(O)=O                                                                                                                                                               :      6.5784:     13.9670:     11.1192:      2.8478:      0.0002:    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   
*:          29361:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)COC(=O)CCC(O)=O)[C]4(C)C[CH](O)[CH]23                                                                                                                                                     :     11.4879:     16.2100:     16.5468:     -0.3368:      0.0002:    YES   
*:          29372:CN(C)C(=O)C(CC[N+]1(C)CCCC1(C)C)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :     10.5717:     20.5190:     15.5339:      4.9851:      0.0001:    YES   
*:          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   
*:          29389:CC(=O)OCC(=O)[CH]1CC[CH]2[CH]3C[CH]4O[C]45CC6(CC[C]5(C)[CH]3CC[C]12C)OCCO6                                                                                                                                                           :      5.9971:     11.7140:     10.4764:      1.2376:      0.0005:    YES   
*:          29390:C[C]12CCC(C[CH]1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)CC(=O)[CH]23)(SCC(O)=O)SCC(O)=O                                                                                                                                                  :     12.8152:     19.7450:     18.0142:      1.7308:      0.0002:    YES   
*:          29399:CCC(C(C)C)C(=O)OCC(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)C4=CC=CC=C4                                                                                                                                                                        :     12.8600:     21.1870:     18.0636:      3.1234:      0.0001:    YES   
*:          29400:CN(C)CC(C)(C)CN(C)CC1=CC(=CC(=C1O)C2=CC=CC=C2)C(C)(C)C                                                                                                                                                                               :      6.4744:     13.0280:     11.0041:      2.0239:      0.0001:    YES   
*:          29404:CC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4C5(C)SCCS5)[CH]3CC=C2C1                                                                                                                                                               :      2.2498:      7.0010:      6.3337:      0.6673:      1.0003:          No
*:          29407:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](C(=C)OC(C)=O)[C]4(C)CC[CH]23)C1                                                                                                                                                         :      3.9446:      4.5690:      8.2074:     -3.6384:      0.0002:    YES   
*:          29408:CCOC(=O)C(=O)CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                            :      5.0442:     12.8510:      9.4230:      3.4280:      0.0002:    YES   
*:          29414:CCOC(=O)N1CCN(CCCCCCOC2=CC=C(C=C2)C3CCCCC3)CC1                                                                                                                                                                                       :      5.9149:     11.5800:     10.3856:      1.1944:      0.0001:    YES   
*:          29416:CCC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH](OC(=O)CC)[C]4(C)CC[CH]23)C1                                                                                                                                                            :      3.6367:      5.3410:      7.8669:     -2.5259:      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   
*:          29421:CCCCCCCCCCCCCCCCCCNC1=NC2=CC=CC=C2S1                                                                                                                                                                                                 :      2.9945:      7.4450:      7.1570:      0.2880:      0.0001:    YES   
*:          29422:CCCCCCCCCCCCCCCCCCSC1=NC2=CC=CC=C2N1                                                                                                                                                                                                 :      2.0655:      5.8790:      6.1300:     -0.2510:      0.0001:    YES   
*:          29424:COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                               :      2.3201:      6.9100:      6.4114:      0.4986:      0.0002:    YES   
*:          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   
*:          29433:CCCCN(CCC)CCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                                                 :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29437:CCN(CC)CC(=O)NC1=CC(=C(C)C(=C1)NC(=O)CN(CC)CC)NC(=O)CN(CC)CC                                                                                                                                                                         :     16.9608:     22.1240:     22.5972:     -0.4732:      0.0001:    YES   
*:          29439:CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                           :      0.8734:      3.9590:      4.8121:     -0.8531:      0.0000:    YES   
*:          29440:CCCCCC[CH](CC=CCCCCCCCC(=O)OC[CH](C)OC(C)=O)OC(C)=O                                                                                                                                                                                  :      4.0248:      6.8450:      8.2961:     -1.4511:      0.0000:    YES   
*:          29442:CCCCCC[CH](C)C1=CC(=C(O)C(=C1)CN(C)C)[CH](C)CCCCCC                                                                                                                                                                                   :      2.8691:      7.7060:      7.0184:      0.6876:      0.0000:    YES   
*:          29443:CCCCCC=CCC=CCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                               :      1.1165:      3.5020:      5.0808:     -1.5788:      0.0000:    YES   
*:          29446:CCCCCCCCCCCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                         :      5.9791:      9.3410:     10.4565:     -1.1155:      0.0000:    YES   
*:          29453:CCCCCCCCCCCCCCCCCC1=NC(C)(C)CN1C(C)C                                                                                                                                                                                                 :      0.5579:      3.3900:      4.4633:     -1.0733:      0.0000:    YES   
*:          29460:CCCCCCCCCCCCCCCC[N+](C)(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO                                                                                                                                                                          :     15.2504:     21.6160:     20.7063:      0.9097:      0.0001:    YES   
*:          29470:O=C1C2=CC=CC(=C2C(=O)C3=CC=CC(=C13)OC4=CC=CC=C4)OC5=CC=CC=C5                                                                                                                                                                         :      7.2876:     11.8180:     11.9031:     -0.0851:      0.0002:    YES   
*:          29473:C1=CC2=C(C=C1)C3=CC=CC=C3C2C4C5=CC=CC=C5C6=C4C=CC=C6                                                                                                                                                                                 :      4.8839:      6.2970:      9.2459:     -2.9489:      0.0003:    YES   
*:          29481:O=C(OC1=C(C=CC=C1)C2=CC=CC=C2)C3=C(C=CC=C3)C(=O)C4=CC=CC=C4                                                                                                                                                                          :      6.0312:      9.4500:     10.5142:     -1.0642:      0.0001:    YES   
*:          29482:O=C1O[C](OC2=C(C=CC=C2)C3=CC=CC=C3)(C4=CC=CC=C4)C5=C1C=CC=C5                                                                                                                                                                         :      6.5592:      9.4670:     11.0979:     -1.6309:      0.0002:    YES   
*:          29493:NC1=C2C(=C(C=CC2=C(C=C1)S(O)(=O)=O)N=NC3=C4C=CC=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(O)(=O)=O)O                                                                                                                                              :     22.5334:     29.5130:     28.7579:      0.7551:      0.0003:    YES   
*:          29496:C1=CC=C(C=C1)C(C2=CC=CC=C2)=C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      3.1357:      6.6060:      7.3131:     -0.7071:      0.0001:    YES   
*:          29499:C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=CC4=CC=CC=C4                                                                                                                                                                             :      5.3242:      6.8600:      9.7325:     -2.8725:      0.0001:    YES   
*:          29515:O=C(C=CC1=CC=CC=C1)[CH](C(=O)C=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3                                                                                                                                                                         :      4.6491:     14.6060:      8.9863:      5.6197:      0.0001:    YES   
*:          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   
*:          29526:CN1C2=C(C=CC=C2)[CH](C3=CC=CC=C3)C4=C1C=C(NC5=CC=CC=C5)C=C4                                                                                                                                                                          :      7.5774:      9.8630:     12.2235:     -2.3605:      0.0002:    YES   
*:          29527:COC1=CC=C(C=C1)C=CC2=C(C=CC3=CC=C(OC)C=C3)N=C4C=CC=CC4=N2                                                                                                                                                                            :      5.9659:     12.2790:     10.4420:      1.8370:      0.0001:    YES   
*:          29528:CC(C)=NN=C1[CH](C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C1C=CC=C4                                                                                                                                                                     :      5.8891:     11.5290:     10.3571:      1.1719:      0.0001:    YES   
*:          29530:N(N=C(C1=CC=CC=C1)C(=NNC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                           :      8.6656:     11.5160:     13.4266:     -1.9106:      0.0001:    YES   
*:          29533:S=C1N(CCSC2=C3N=CN(CC4=CC=CC=C4)C3=NC=N2)C=NC5=C1N=CN5CC6=CC=CC=C6                                                                                                                                                                   :     15.6850:     17.9240:     21.1868:     -3.2628:      0.0004:    YES   
*:          29535:C(OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      4.5074:      7.4370:      8.8295:     -1.3925:      0.0001:    YES   
*:          29536:O(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                :      4.5074:      7.4370:      8.8295:     -1.3925:      0.0001:    YES   
*:          29537:C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4                                                                                                                                                                                 :      4.9516:      7.9670:      9.3206:     -1.3536:      0.0001:    YES   
*:          29539:CC(C1=C2C=CC=CC2=CC=C1OC(C)=O)C3=C4C=CC=CC4=CC=C3OC(C)=O                                                                                                                                                                             :      5.4111:      9.0560:      9.8286:     -0.7726:      0.0002:    YES   
*:          29540:O=C(COC1=CC2=C(C=CC=C2)C=C1)OCCOC(=O)COC3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                         :      7.3004:     11.3050:     11.9173:     -0.6123:      0.0001:    YES   
*:          29545:C(C1=CC=CC=C1)C2=CC=C(SSC3=CC=C(CC4=CC=CC=C4)C=C3)C=C2                                                                                                                                                                               :      3.3603:      6.4150:      7.5615:     -1.1465:      0.0001:    YES   
*:          29547:C[C](O)([CH](C1=CC=CC=C1)C2=CC=CC=N2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                                        :      5.4533:     12.6000:      9.8753:      2.7247:      0.0001:    YES   
*:          29548:CC1=C(NS(=O)(=O)C2=CC=CC=C2)C=CC(=C1)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                       :      5.7514:      8.7330:     10.2049:     -1.4719:      0.0002:    YES   
*:          29550:CCN(CC)C1=CC2=C(C=C1)N=C3C(=CC(=O)C4=C3C=CC=C4)N2C5=CC=CC=C5                                                                                                                                                                         :      9.7080:     11.4180:     14.5790:     -3.1610:      0.0002:    YES   
*:          29557:CC1=CC(=CC=C1NS(=O)(=O)C2=CC=CC=C2)C3=CC=C(NS(=O)(=O)C4=CC=CC=C4)C(=C3)C                                                                                                                                                             :      8.3901:     12.0260:     13.1220:     -1.0960:      0.0003:    YES   
*:          29561:COC(=O)C1=NC(=C(N)C(=C1C)C2=C(O)C(=C(OC)C=C2)OC)C3=NC4=C(C=C3)C(=O)C(=C(N)C4=O)OC                                                                                                                                                    :     20.7585:     31.2900:     26.7957:      4.4943:      0.0002:    YES   
*:          29569:CC(=O)OC1=CC=C(C=C1OC(C)=O)[CH]2[CH]3COC(=O)[CH]3CC4=C2C=C(OC(C)=O)C(=C4)OC(C)=O                                                                                                                                                     :     12.4555:     14.0430:     17.6165:     -3.5735:      0.0002:    YES   
*:          29570:CC1=CC(=O)OC2=C1C=CC(=C2)OC[CH]3CO[CH](CO3)COC4=CC5=C(C=C4)C(=CC(=O)O5)C                                                                                                                                                             :     13.4975:     15.0990:     18.7685:     -3.6695:      0.0003:    YES   
*:          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   
*:          29573:CN(C)CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=C4C=CC=CC4=CC=N3                                                                                                                                                                               :      5.9674:     13.4180:     10.4436:      2.9744:      0.0001:    YES   
*:          29582:CC1=CC=C(C=C1)N=C(C(C2=CC=CC=C2)C3=CC=CC=C3)N4CCCCC4                                                                                                                                                                                 :      5.6957:      8.2250:     10.1433:     -1.9183:      0.0001:    YES   
*:          29592:CN(C1=CC=C(C=C1)C2=NCCN2)S(=O)(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C4=CC=C(C=C4)C5=NCCN5                                                                                                                                                    :     20.7313:     18.6540:     26.7657:     -8.1117:      0.0004:    YES   
*:          29595:CCC(CC)COC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C)C4=CC=CC=C24                                                                                                                                                                              :      8.9006:     13.5720:     13.6864:     -0.1144:      0.0001:    YES   
*:          29596:C1CN(CCC2=CC=CC=C2)C[CH]1COC(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                                 :      4.6188:      9.5110:      8.9528:      0.5582:      0.0001:    YES   
*:          29597:CN(C)CC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C                                                                                                                                                                            :      5.9907:      8.8570:     10.4694:     -1.6124:      0.0001:    YES   
*:          29607:CCOC1=C(C=CC=C1)N(CCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                             :      7.5622:     13.3710:     12.2068:      1.1642:      0.0001:    YES   
*:          29612:O=C(CCCSCCCC(=O)NN=CC=CC1=CC=CC=C1)NN=CC=CC2=CC=CC=C2                                                                                                                                                                                :      8.0706:     14.6560:     12.7689:      1.8871:      0.0001:    YES   
*:          29613:CC(C)C1=CC=C(C=C1)C=C2CCCC(=CC3=CC=C(C=C3)C(C)C)C2=O                                                                                                                                                                                 :      1.5754:      6.8240:      5.5881:      1.2359:      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   
*:          29618:CCCCCC(=O)CC1=CC(=CC2=C1C(=O)OC3=CC(=C(C(O)=O)C(=C3O2)CCCCC)O)O                                                                                                                                                                      :     13.4571:     17.5590:     18.7237:     -1.1647:      0.0001:    YES   
*:          29627:CC(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C                                                                                                                                                                            :      5.4378:      7.7210:      9.8582:     -2.1372:      0.0001:    YES   
*:          29636:C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)COC(=O)C5=CC=CO5)[C]4(C)C[CH](O)[CH]23                                                                                                                                                    :     10.3363:     11.9100:     15.2736:     -3.3636:      0.0004:    YES   
*:          29637:CCOC(=O)CCCC(=O)C(CCC1=C2C=CC=CC2=CC=C1)(C(=O)OCC)C(=O)OCC                                                                                                                                                                           :      8.2611:     13.4170:     12.9795:      0.4375:      0.0001:    YES   
*:          29639:CC(=O)OC[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)C(=O)N[CH]1CCC2=C(C1)C=CC=C2                                                                                                                                             :     14.6194:     20.5440:     20.0088:      0.5352:      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   
*:          29645:CCN(CC)CCN(C1CCCCC1)C(=O)C2C3=C(OC4=C2C=CC=C4)C=CC=C3                                                                                                                                                                                :      9.0359:     13.1330:     13.8360:     -0.7030:      0.0001:    YES   
*:          29646:COC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCCCC2)C3=CC=CC=C3)N4CCCCC4                                                                                                                                                                          :      7.3898:     12.4880:     12.0162:      0.4718:      0.0001:    YES   
*:          29650:CC(C)C1=CC=C(C=C1)C=NNC(=O)CCCCC(=O)NN=CC2=CC=C(C=C2)C(C)C                                                                                                                                                                           :      7.8917:     11.9550:     12.5711:     -0.6161:      0.0001:    YES   
*:          29667:C[CH]([CH](O)C1=CC=CC=C1)N(C)C(=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O                                                                                                                                       :     15.8949:     24.3260:     21.4188:      2.9072:      0.0001:    YES   
*:          29668:COC(=O)C=C1CC[CH]2[CH]3CC=C4C=C(CC[C]4(C)[CH]3C(=O)C[C]12C)N5CCCC5                                                                                                                                                                   :      4.8488:      9.7380:      9.2070:      0.5310:      0.0003:    YES   
*:          29672:C[N+]1(CCCC12CCCCC2)CCC(C(N)=O)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                              :     11.0175:     21.1880:     16.0268:      5.1612:      0.0001:    YES   
*:          29678:COC1=CC(=CC=C1NC(=O)NCN2CCOCC2)C3=CC=C(NC(=O)NCN4CCOCC4)C(=C3)OC                                                                                                                                                                     :     22.0820:     29.1490:     28.2588:      0.8902:      0.0002:    YES   
*:          29683:CCCCCCCCCCCCN[CH](C(=O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                       :      2.7767:      7.0940:      6.9163:      0.1777:      0.0001:    YES   
*:          29685:CCN(CC)CC1=CC(=CC(=C1O)C2=CC=CC=C2)[CH]3C[CH](C)CC(C)(C)C3                                                                                                                                                                           :      4.5362:      9.7100:      8.8615:      0.8485:      0.0001:    YES   
*:          29688:C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(COC(=O)CCC4CCCC4)C5=CC=CC=C5                                                                                                                                                                         :     12.0453:     21.4190:     17.1630:      4.2560:      0.0002:    YES   
*:          29692:C[CH]1CC(C)(C)[N+](C)(CCC(C(=O)N(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                                     :      9.9782:     20.3950:     14.8777:      5.5173:      0.0001:    YES   
*:          29694:CCN(CC)C1=C(C)C(=CC=C1)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)N(CC)CC                                                                                                                                                                       :     13.8957:     13.8860:     19.2086:     -5.3226:      0.0001:    YES   
*:          29695:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC5CCCC5                                                                                                                                                                    :      2.4715:      6.3790:      6.5788:     -0.1998:      0.0003:    YES   
*:          29700:CCCCCCCCCCCCN[CH]([CH](O)C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                     :      4.0294:      9.9240:      8.3011:      1.6229:      0.0001:    YES   
*:          29701:CC(C)[CH](NC(=O)OCC1=CC=CC=C1)C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3                                                                                                                                                                         :     12.3585:     14.1170:     17.5092:     -3.3922:      0.0001:    YES   
*:          29704:CN(C)CCCNCC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(=O)CNCCCN(C)C)C=C2                                                                                                                                                                  :     20.1766:     26.0950:     26.1523:     -0.0573:      0.0001:    YES   
*:          29705:CCCCCCC(=O)O[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                       :      2.9796:      6.0240:      7.1405:     -1.1165:      0.0002:    YES   
*:          29709:CCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]4(C)OC(=O)CC)[CH]3CC=C2C1                                                                                                                                                              :      4.1965:      5.2010:      8.4858:     -3.2848:      0.0002:    YES   
*:          29710:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](OC=O)[C]12C)OC=O                                                                                                                                                    :      6.2909:      9.9510:     10.8013:     -0.8503:      0.0002:    YES   
*:          29712:CCCCCCN(CCCCCC)CCC[CH](O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                         :      3.7517:      9.3780:      7.9941:      1.3839:      0.0001:    YES   
*:          29716:CCCCCCCCCCCCCCCCC[C]1(NC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                                        :      5.6009:      7.8040:     10.0385:     -2.2345:      0.0001:    YES   
*:          29721:CCCC[CH](CC)COC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCC(C)C                                                                                                                                                                                   :      2.3722:      4.6820:      6.4691:     -1.7871:      0.0000:    YES   
*:          29723:CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)CCSCCC(=O)O[CH]3C[CH]4CC[C]3(C)C4(C)C                                                                                                                                                              :      5.1323:      7.3120:      9.5204:     -2.2084:      0.0002:    YES   
*:          29727:CCN(CC)CCOC1=CC=C(CN[CH](C)CCC2=C(C)CCCC2(C)C)C=C1                                                                                                                                                                                   :      3.7507:      8.8270:      7.9931:      0.8339:      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   
*:          29733:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                :      3.5866:      7.4380:      7.8116:     -0.3736:      0.0001:    YES   
*:          29734:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                :      3.4995:      7.4380:      7.7153:     -0.2773:      0.0001:    YES   
*:          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   
*:          29740:CCCCCCCCCCCCCCCCCC(=O)C1=CC=C(OC)C(=C1)OC                                                                                                                                                                                            :      2.2801:      5.4960:      6.3673:     -0.8713:      0.0000:    YES   
*:          29742:CCCCCCCCCCCCCCCCCCOC(=N)C1=CC(=C(O)C=C1)OC                                                                                                                                                                                           :      3.7050:      8.7990:      7.9425:      0.8565:      0.0000:    YES   
*:          29743:C[CH](CCC(=O)NCCS(O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C                                                                                                                                        :     14.7207:     20.2800:     20.1207:      0.1593:      0.0002:    YES   
*:          29745:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=C(O)C=CC=C1                                                                                                                                                                                           :      4.5407:      9.0170:      8.8664:      0.1506:      0.0001:    YES   
*:          29751:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                                         :      4.6341:      7.0790:      8.9697:     -1.8907:      0.0001:    YES   
*:          29753:CC(C)CN(CC(C)C)CC(CN(CC(C)C)CC(C)C)OC(=O)NC1=CC=CC=C1                                                                                                                                                                                :      7.4673:     12.5470:     12.1019:      0.4451:      0.0001:    YES   
*:          29755:CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                                          :      5.5626:     14.8180:      9.9962:      4.8218:      0.0000:    YES   
*:          29756:CCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCC                                                                                                                                                                                                :      1.2703:      4.3980:      5.2509:     -0.8529:      0.0000:    YES   
*:          29757:CCCCCC(=O)OCCC[CH](CC[CH](C)OC(=O)CCCCC)OC(=O)CCCCC                                                                                                                                                                                  :      4.4018:      6.6660:      8.7129:     -2.0469:      0.0000:    YES   
*:          29763:CCCCCCCCCCCOC(=O)COCC(=O)OCCCCCCCCCCC                                                                                                                                                                                                :      1.5814:      4.1500:      5.5948:     -1.4448:      0.0000:    YES   
*:          29764:CCCCCCCCCCC(=O)N([CH](C)CC(C)C)[CH]1C[CH](C)CC(C)(C)C1                                                                                                                                                                               :     -0.5670:      4.9170:      3.2196:      1.6974:      0.0001:    YES   
*:          29766:CCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC                                                                                                                                                                                                 :      4.2958:      8.3030:      8.5956:     -0.2926:      0.0000:    YES   
*:          29769:CCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                                                                                                                                          :     -2.9291:      2.2930:      0.6083:      1.6847:      0.0000:    YES   
*:          29771:C[N+]1(CCCCCCCCCC[N+]2(C)CCCCCCC2)CCCCCCC1                                                                                                                                                                                           :     10.0802:     16.3990:     14.9905:      1.4085:      0.0000:    YES   
*:          29773:C1C2=C(C=CC=C2)C3=C4CC5=C(C=CC=C5)C4=C6CC7=CC=CC=C7C6=C13                                                                                                                                                                            :      4.6970:      6.7930:      9.0392:     -2.2462:      0.0003:    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   
*:          29775:OC1(C2=C(C=CC=C2)C3=CC=CC=C13)C4=C5C=CC=CC5=C6C=CC=CC6=C4                                                                                                                                                                            :      5.1379:     11.3270:      9.5266:      1.8004:      0.0003:    YES   
*:          29776:OC1=C2C=CC=CC2=C(C=C1)C(C3=CC=CC=C3)=C4C=CC(=O)C5=C4C=CC=C5                                                                                                                                                                          :      5.2681:     13.5690:      9.6706:      3.8984:      0.0002:    YES   
*:          29781:OC1=CC(=CC2=C1C=CC(=C2)N=NC3=C(C=C4C=C(NC(=O)C5=CC=CC=C5)C=CC4=C3O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                             :     21.6141:     34.1240:     27.7416:      6.3824:      0.0003:    YES   
*:          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   
*:          29791:COC1=CC=C(C=C1)C2(C3=CC=C(O)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=CC=C5                                                                                                                                                                      :      7.5691:     13.5020:     12.2144:      1.2876:      0.0002:    YES   
*:          29792:O=C(OC1=C(C=CC=C1)C(=O)OC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                        :      7.4505:      8.9960:     12.0833:     -3.0873:      0.0001:    YES   
*:          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   
*:          29812:O=C(CCN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                              :      5.3809:     11.3860:      9.7953:      1.5907:      0.0001:    YES   
*:          29813:CC1=CC=C(N[CH](C2=CC=CC=C2)C(O)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1                                                                                                                                                                         :      7.1385:     12.9280:     11.7384:      1.1896:      0.0001:    YES   
*:          29818:COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(OC)C=C(C=C2OC)C(=O)C3=CC4=C(OCO4)C=C3C                                                                                                                                                               :     13.8268:     17.3670:     19.1325:     -1.7655:      0.0002:    YES   
*:          29819:C1O[CH](O[CH]1[CH]2O[CH](O[CH]3CO[CH](O[CH]23)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                                    :     12.8930:     16.1220:     18.1002:     -1.9782:      0.0004:    YES   
*:          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   
*:          29831:CN(C)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](C)C)C3=C4C=CC(=CC4=CC(=C3O)S([O-])(=O)=O)S(O)(=O)=O                                                                                                                                           :     14.5064:     32.5700:     19.8838:     12.6862:      0.0002:    YES   
*:          29836:C1CCN(CC1)CCOC2=CC=C(CC3C4=C(C=CC=C4)C5=CC=CC=C35)C=C2                                                                                                                                                                               :      4.6528:      9.1430:      8.9903:      0.1527:      0.0002:    YES   
*:          29838:O=C(OCCN1CCCCC1)[CH](C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=CC=C4                                                                                                                                                                            :      5.5346:     10.2250:      9.9652:      0.2598:      0.0001:    YES   
*:          29839:CCCOC1=CC(=C(C(=O)OC2=C(C=CC=C2C(=O)N(C)C)C3=CC=CC=C3)C(=C1)C)C                                                                                                                                                                      :      8.2279:     12.6060:     12.9428:     -0.3368:      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   
*:          29843:O=C([CH]([CH](N1CCOCC1)C2=CC=CC=C2)N3CCOCC3)C4=CC5=C(C=CC=C5)C=C4                                                                                                                                                                    :      7.0504:     16.6270:     11.6410:      4.9860:      0.0003:    YES   
*:          29849:CC(=O)O[CH]1CO[CH](O[CH]1[CH](OC(C)=O)[CH]2O[CH](OC[CH]2OC(C)=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                              :     14.3577:     18.4340:     19.7194:     -1.2854:      0.0002:    YES   
*:          29850:C[CH]1O[CH](OC[CH]2O[CH](OC3=C(OC4=C(C(=CC(=C4)O)O)C3=O)C5=CC=C(O)C(=C5)O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O                                                                                                                  :     33.2524:     37.7990:     40.6081:     -2.8091:      0.0003:    YES   
*:          29853:CCN(CC)[CH](COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C=C                                                                                                                                                                             :      4.7277:      9.1610:      9.0731:      0.0879:      0.0001:    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   
*:          29861:CCN(CC)C1=C2C=CC=NC2=C(CC3=C4N=CC=CC4=C(C=C3)N(CC)CC)C=C1                                                                                                                                                                            :      9.1934:     14.2110:     14.0101:      0.2009:      0.0002:    YES   
*:          29867:CC(=O)O[CH]1CC[C]2(C)C3=CC[C]4(C)[CH](CC[CH]4[C]35C=C[C]2(C1)[CH]6[CH]5C(=O)OC6=O)C(C)=O                                                                                                                                             :      7.1474:     10.0790:     11.7482:     -1.6692:      0.0004:    YES   
*:          29869:CCCCN(C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1)CC4=CC=CC=C4                                                                                                                                                                                 :      6.6261:     11.6020:     11.1719:      0.4301:      0.0001:    YES   
*:          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   
*:          29881:C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC5=CC=CC=C5                                                                                                                                                                :      3.6469:      7.7330:      7.8783:     -0.1453:      0.0003:    YES   
*:          29883:CC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CCC(=C5OC(=O)C(=C5)OC(C)=O)[C]4(C)CC(=O)[CH]23)C1                                                                                                                                              :      8.2971:      9.4910:     13.0192:     -3.5282:      0.0004:    YES   
*:          29885:CN(C=C1C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]2(C)C1=O)C5=CC=CC=C5                                                                                                                                                               :      5.9564:     11.0000:     10.4315:      0.5685:      0.0003:    YES   
*:          29891:CCCCOC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                                                       :      8.4244:     16.4750:     13.1600:      3.3150:      0.0002:    YES   
*:          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   
*:          29900:CCCCCCCCCCCCOC(=O)N[CH]1C2=C(OC3=C1C=CC=C3C)C=CC=C2                                                                                                                                                                                  :      4.5334:      8.8540:      8.8583:     -0.0043:      0.0001:    YES   
*:          29901:CC[N+](C)(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C                                                                                                                                                                 :     17.0492:     19.7030:     22.6949:     -2.9919:      0.0001:    YES   
*:          29903:CC(C)(C1=CC=CC=C1)C2=CC(=C(O)C(=C2)CN3CCCCC3)CN4CCCCC4                                                                                                                                                                               :      9.0730:     13.5510:     13.8770:     -0.3260:      0.0001:    YES   
*:          29907:CCCCCC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                            :      7.7764:     12.6950:     12.4435:      0.2515:      0.0002:    YES   
*:          29915:CC(=NNC(=O)C1=CC=CN=C1)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                        :      7.1681:     14.5090:     11.7710:      2.7380:      0.0003:    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   
*:          29925:CCCC[CH](CC)COC(=O)C[N+](C)(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                           :      7.7807:     17.0360:     12.4483:      4.5877:      0.0001:    YES   
*:          29934:CC1(C)CC[C]23CC[C]4(C)[CH](CC[CH]5[C]6(C)CCC(=O)[CH]6CC[C]45C)[CH]2[CH]1OC3                                                                                                                                                          :      1.5514:      6.4400:      5.5616:      0.8784:      0.0004:    YES   
*:          29940:CC(C)(C)CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                    :      8.2814:     10.4560:     13.0018:     -2.5458:      0.0002:    YES   
*:          29948:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C                                                                                                                                                  :      4.5424:      8.8120:      8.8683:     -0.0563:      0.0004:    YES   
*:          29952:CCCCCCCCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                             :      5.2923:      8.7420:      9.6973:     -0.9553:      0.0000:    YES   
*:          29955:C[CH]1CC[C]2(NC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C                                                                                                                                                  :      5.5245:      9.9280:      9.9540:     -0.0260:      0.0004:    YES   
*:          29956:OC1=C(CNC2CCCCC2)C=C(CNC3CCCCC3)C=C1CNC4CCCCC4                                                                                                                                                                                       :      9.6488:     16.2820:     14.5136:      1.7684:      0.0001:    YES   
*:          29957:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                       :      5.0580:      7.9710:      9.4383:     -1.4673:      0.0001:    YES   
*:          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   
*:          29964:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4CC(CC[C]4(C)[CH]3CC[C]12C)=NO                                                                                                                                                                 :     -0.1570:      3.5770:      3.6729:     -0.0959:      0.0002:    YES   
*:          29970:CCCCCN(CCCCC)CCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                                               :      2.2786:      5.7170:      6.3655:     -0.6485:      0.0000:    YES   
*:          29971:COC1=CC2=C(C=C1)N(CCCCCCCN(CCC(C)C)CCC(C)C)CCC2                                                                                                                                                                                      :      3.2057:      7.0670:      7.3906:     -0.3236:      0.0000:    YES   
*:          29978:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C                                                                                                                                                                :      0.1155:      3.7930:      3.9741:     -0.1811:      0.0002:    YES   
*:          29979:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4[CH](O)CCC[C]4(C)[CH]3CC[C]12C                                                                                                                                                          :      2.7230:      5.2300:      6.8569:     -1.6269:      0.0002:    YES   
*:          29983:CCN(CC)CC1=CC(=CC(=C1O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C                                                                                                                                                                             :      2.1556:      7.4580:      6.2295:      1.2285:      0.0001:    YES   
*:          29987:CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)[CH](C)CC                                                                                                                                                                                          :      4.2065:      7.3190:      8.4969:     -1.1779:      0.0000:    YES   
*:          29995:CN1CCN(CCCN2CN(CCCN3CCN(C)CC3)CN(CCCN4CCN(C)CC4)C2)CC1                                                                                                                                                                               :     20.8496:     23.8120:     26.8964:     -3.0844:      0.0002:    YES   
*:          29996:CC[N+](CC)(CC)CCOC1=NC(=NC(=N1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC                                                                                                                                                                   :     23.8850:     27.5850:     30.2522:     -2.6672:      0.0001:    YES   
*:          29998:O=C1C2=CC=CC=C2C3=NC4=CC=C5C(=O)C6=C(C=CC=C6)C7=C5C4=C8C(=N7)C=CC1=C38                                                                                                                                                               :     10.4883:     18.6480:     15.4417:      3.2063:      2.0007:          No
*:          29999:O=C1C2=CC=CC=C2C(=O)C3=C1C=CC(=C3)NC4=C5C(=O)C6=CC=CC=C6C7=NSC(=C57)C=C4                                                                                                                                                             :     10.1530:     19.2190:     15.0710:      4.1480:      1.0004:          No
*:          30003:NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O                                                                                                                                                             :     14.7184:     21.8890:     20.1181:      1.7709:      0.0003:    YES   
*:          30005:OC1=CC(=CC2=CC(=CC(=C12)N=NC3=C(O)C(=C(O)C(=C3)N=NC4=C(O)C(=CC(=C4)[N+]([O-])=O)[N+]([O-])=O)N=NC5=CC=C(C=C5)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O                                                                                      :     34.2558:     43.2740:     41.7174:      1.5566:      0.0004:    YES   
*:          30010:OC1=C(C=CC2=C1C=CC=C2)C3(OC(=O)C4=C3C=CC=C4)C5=C(O)C6=C(C=CC=C6)C=C5                                                                                                                                                                 :     11.0444:     17.0680:     16.0564:      1.0116:      0.0003:    YES   
*:          30014:O=C(NC1=C2C=CC=CC2=CC=C1)OC3=C(OC(=O)NC4=C5C=CC=CC5=CC=C4)C=CC=C3                                                                                                                                                                    :     13.5964:     12.7380:     18.8777:     -6.1397:      0.0002:    YES   
*:          30015:O=C(OCCOC(=O)N1C2=C(C=CC=C2)C3=CC=CC=C13)N4C5=C(C=CC=C5)C6=CC=CC=C46                                                                                                                                                                 :     10.2340:     10.3580:     15.1606:     -4.8026:      0.0003:    YES   
*:          30017:OS(=O)(=O)C1=C2C=CC(=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)C=C2)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                     :     27.1272:     35.3390:     33.8365:      1.5025:      0.0004:    YES   
*:          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   
*:          30026:C1=CC=C(C=C1)C(=CC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                             :      3.1229:      6.5040:      7.2989:     -0.7949:      0.0001:    YES   
*:          30034:O=C1C=C(NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)C(=O)C=C1NC4=CC=C(C=C4)S(=O)(=O)NC5=CC=CC=N5                                                                                                                                             :     21.7902:     28.6600:     27.9362:      0.7238:      0.0004:    YES   
*:          30036:COC1=C2C(=C(OC)C=C1)C(=C3C=CC=CC3=C2C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                                          :      5.8081:      8.9750:     10.2676:     -1.2926:      0.0002:    YES   
*:          30038:O=C(C1=CC=CC=C1)C2=CC=C(OCCOC3=CC=C(C=C3)C(=O)C4=CC=CC=C4)C=C2                                                                                                                                                                       :      6.2541:     12.6230:     10.7606:      1.8624:      0.0001:    YES   
*:          30053:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)CC4=C(OC(=O)C5=CC=NC=C5)C6=C(OCO6)C=C24                                                                                                                                                   :     12.9204:     18.4890:     18.1304:      0.3586:      0.0004:    YES   
*:          30057:COC1=CC=C(C=C1)C(=NNC2=CC=CC=C2)C(=NNC3=CC=CC=C3)C4=CC=C(OC)C=C4                                                                                                                                                                     :     11.1474:     13.9710:     16.1703:     -2.1993:      0.0001:    YES   
*:          30059:CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(NS(=O)(=O)C4=CC=C(NC(C)=O)C=C4)C=C3                                                                                                                                      :     20.9504:     24.0140:     27.0078:     -2.9938:      0.0003:    YES   
*:          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   
*:          30062:O=S(=O)(NC1=CC=C(C=C1)C2=NCCN2)C3=CC4=CC=CC(=C4C=C3)S(=O)(=O)NC5=CC=C(C=C5)C6=NCCN6                                                                                                                                                  :     19.6374:     22.2880:     25.5563:     -3.2683:      0.0004:    YES   
*:          30067:CC1=C(C=CC=C1)[CH](CC(O)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                         :      5.1664:      9.6540:      9.5581:      0.0959:      0.0001:    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   
*:          30074:O=S1(=O)CCN(CC1)C2=C(CC(C3=CNC4=C3C=CC=C4)C5=CNC6=C5C=CC=C6)C=CC=C2                                                                                                                                                                  :     13.1468:     17.9590:     18.3808:     -0.4218:      0.0003:    YES   
*:          30082:CCN(CC)C1=CC2=C(C=C1)C3(OC(=O)C4=C3C=CC=C4)C5=C(O2)C=C(C=C5)N(CC)CC                                                                                                                                                                  :     12.0121:     11.1900:     17.1262:     -5.9362:      0.0003:    YES   
*:          30083:CCNC1=CC2=C(C=C1C)C(=C3C=C(C)C(C=C3O2)=NCC)C4=C(C=CC=C4)C(=O)OCC                                                                                                                                                                     :     10.0807:     10.4760:     14.9910:     -4.5150:      0.0002:    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   
*:          30087:CC=C(C1=CC(=C(OC(C)=O)C=C1)CC=C)C(=CC)C2=CC=C(OC(C)=O)C(=C2)CC=C                                                                                                                                                                     :      5.9586:      6.9320:     10.4340:     -3.5020:      0.0001:    YES   
*:          30103:COC1=CC=C(C=C1O)[CH]2CC(=O)C3=C(O2)C=C(O[CH]4O[CH](CO[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)C=C3O                                                                                                                    :     27.7009:     32.3500:     34.4707:     -2.1207:      0.0006:    YES   
*:          30104:O=C(OC(=O)[CH](C1CCCCC1)C2=CC=CC=C2)[CH](C3CCCCC3)C4=CC=CC=C4                                                                                                                                                                        :      4.1128:      5.8700:      8.3934:     -2.5234:      0.0001:    YES   
*:          30109:CC(C)(C)C1=CC=C(O)C(=C1)CN(CC2=C(O)C=CC(=C2)C(C)(C)C)C3=CC=CC=C3                                                                                                                                                                     :      8.5423:     13.3950:     13.2903:      0.1047:      0.0001:    YES   
*:          30112:CCC(C)(C)C1=CC=C(NC2=CC=C(NC3=CC=C(C=C3)C(C)(C)CC)C=C2)C=C1                                                                                                                                                                          :      5.7120:      8.6180:     10.1613:     -1.5433:      0.0001:    YES   
*:          30114:C(CCCCC[N+]1=CC2=CC=CC=C2C=C1)CCCC[N+]3=CC4=C(C=CC=C4)C=C3                                                                                                                                                                           :     15.2163:     13.4260:     20.6686:     -7.2426:      0.0001:    YES   
*:          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   
*:          30116:O=C(CCCCCCCCC(=O)NC1=CC(=CC=C1)C2=NCCN2)NC3=CC(=CC=C3)C4=NCCN4                                                                                                                                                                       :     15.9536:     21.5060:     21.4837:      0.0223:      0.0002:    YES   
*:          30124:CC[CH]1CN2CCC3=C(C=C(OC)C(=C3)OC)[CH]2C[CH]1C[CH]4NCCC5=C4C=C(OC)C(=C5)O                                                                                                                                                             :     12.1837:     18.0570:     17.3160:      0.7410:      0.0003:    YES   
*:          30141:OCCN(CC1=C(O)C=CC(=C1)C2CCCCC2)CC3=CC(=CC=C3O)C4CCCCC4                                                                                                                                                                               :      8.0590:     18.2980:     12.7559:      5.5421:      0.0001:    YES   
*:          30147:CC(C)(CC(O)=O)CC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                :     12.6020:     15.8420:     17.7784:     -1.9364:      0.0002:    YES   
*:          30148:CCCCCN(CCCCC)C[CH](OC(C)=O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                                 :      4.7971:      8.0800:      9.1498:     -1.0698:      0.0001:    YES   
*:          30159:CC(C)(C)C1=C(O)C(=CC(=C1)C2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C                                                                                                                                                                 :      4.5744:      9.7010:      8.9037:      0.7973:      0.0001:    YES   
*:          30162:CC[CH](C(C)C)C(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](O)C[C]12C                                                                                                                                                  :      8.4870:     10.5900:     13.2292:     -2.6392:      0.0002:    YES   
*:          30170:OCC[N+]1(CCC(CC1)C2CC[N+](CCO)(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4                                                                                                                                                                         :     16.2061:     25.6900:     21.7629:      3.9271:      0.0001:    YES   
*:          30183:CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(N)C=C(C)N=C2C=C1                                                                                                                                                                                     :      5.3185:     13.5440:      9.7262:      3.8178:      0.0001:    YES   
*:          30184:CCCCCCCCC=CCCCCCCCC1=NC(C)(C)CN1C2=CC=CC=C2                                                                                                                                                                                          :      1.7043:      3.3220:      5.7306:     -2.4086:      0.0001:    YES   
*:          30193:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4CC(CC[C]4(C)[CH]3CC[C]12C)=NNC(N)=O                                                                                                                                                             :      3.9145:      7.2180:      8.1742:     -0.9562:      0.0002:    YES   
*:          30195:CCCCCCCCCCCCCCCCCCCCCC1=NC2=CC=CC=C2N1                                                                                                                                                                                               :      0.5832:      3.9320:      4.4913:     -0.5593:      0.0000:    YES   
*:          30206:CCCCCCCCN(CCCCCCCC)C[CH](O)CN1CCCC2=C1C=CC=C2                                                                                                                                                                                        :      4.4762:     10.0300:      8.7951:      1.2349:      0.0001:    YES   
*:          30207:CCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC2=CC=CC=C2                                                                                                                                                                                         :      7.5188:     17.5540:     12.1588:      5.3952:      0.0000:    YES   
*:          30208:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(CC)CC                                                                                                                                                                                       :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30209:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                                       :      4.3420:      6.8330:      8.6468:     -1.8138:      0.0001:    YES   
*:          30211:CCCCCCCCOC(=O)[CH](C)OC(=O)OCCOCCOC(=O)O[CH](C)C(=O)OCCCCCCCC                                                                                                                                                                        :      9.8576:      8.5450:     14.7444:     -6.1994:      0.0001:    YES   
*:          30214:CO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3C[CH](O)[C]2(O)C1)[CH](C)CCCC(C)C                                                                                                                                                     :      3.2140:      7.1620:      7.3997:     -0.2377:      0.0002:    YES   
*:          30221:CCCCCCCCCCCC(=O)OCCNC(=O)COC(=O)CCCCCCCCCCC                                                                                                                                                                                          :      4.8757:      9.4230:      9.2367:      0.1863:      0.0000:    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   
*:          30236:O=C1C(=C(C2=CC=CC=C2)C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                                        :      3.6527:     10.5580:      7.8847:      2.6733:      0.0002:    YES   
*:          30242:CC(=O)NC1=C2C(=C(N=NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)C=C(C=C5)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)O                                                                                                                       :     31.0960:     39.2130:     38.2242:      0.9888:      0.0004:    YES   
*:          30243:NC1=CC=CC(=C1)C(=O)NC2=CC3=CC(=C(N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(O)(=O)=O)C(=C3C=C2)O)S(O)(=O)=O                                                                                                                                   :     26.3579:     35.1470:     32.9860:      2.1610:      0.0003:    YES   
*:          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   
*:          30249:COC1=CC=C(C=C1)C2(C3=CC=C(OC)C=C3)C4=C(C=CC=C4)C(=O)C5=C2C=C(OC)C=C5                                                                                                                                                                 :      7.8089:     11.9750:     12.4795:     -0.5045:      0.0002:    YES   
*:          30260:C[CH](CC1=C2C=CC=CC2=CC=C1)C(C)(C(=O)OC3=CC=CC=C3)C(=O)OC4=CC=CC=C4                                                                                                                                                                  :      7.8883:      8.8540:     12.5673:     -3.7133:      0.0001:    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   
*:          30278:COC1=CC=C(C[CH](N=CC2=CC=C(O)C=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                                                                                      :     22.5890:     32.4960:     28.8194:      3.6766:      0.0004:    YES   
*:          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   
*:          30297:C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)COC(=O)CCC5CCCC5                                                                                                                                                     :      7.5805:     11.1510:     12.2270:     -1.0760:      0.0003:    YES   
*:          30299:O=C(CCCCCCCCCCCC[CH]1CCC=C1)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3                                                                                                                                                                      :      8.2704:     13.9000:     12.9897:      0.9103:      0.0001:    YES   
*:          30300:C[CH]1CN(CCC(C(=O)N(C(C)C)C(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)(C)C1                                                                                                                                                                   :      5.1643:     11.7620:      9.5558:      2.2062:      0.0001:    YES   
*:          30304:CCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2                                                                                                                                                                                   :      7.6654:     10.0730:     12.3208:     -2.2478:      0.0001:    YES   
*:          30308:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OC(C)=O                                                                                                                                              :      4.1543:      6.9830:      8.4392:     -1.4562:      0.0004:    YES   
*:          30311:CCCCC[CH](C[N+](C)(C)CC=CC1=CC=CC=C1)[CH](O)C2=CC=C(CCCC)C=C2                                                                                                                                                                        :      7.8399:     18.0670:     12.5137:      5.5533:      0.0001:    YES   
*:          30313:CCN(CC)CCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(OCCCN(CC)CC)C=C2                                                                                                                                                                              :      5.7966:     11.1540:     10.2548:      0.8992:      0.0001:    YES   
*:          30322:CCCCCCCCN(CCCCCCCC)C[CH](O)C1=C2C=CC=CC2=NC(=C1)OCC                                                                                                                                                                                  :      6.5988:     12.1600:     11.1417:      1.0183:      0.0001:    YES   
*:          30325:CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)C                                                                                                                                                             :     -0.7906:      2.7850:      2.9724:     -0.1874:      0.0002:    YES   
*:          30333:CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCC2=C(O1)C(=C(C)C(=C2C)O)C                                                                                                                                                                       :      1.7061:      5.4490:      5.7327:     -0.2837:      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   
*:          30347:CCCC[CH](CC)CC[CH](CC(C)C)NC(=S)N[CH](CC[CH](CC)CCCC)CC(C)C                                                                                                                                                                          :     -1.3976:      2.9210:      2.3014:      0.6196:      0.0001:    YES   
*:          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   
*:          30358:NC1=CC2=C(C=C1)N=C3C=C(NC4=CC=CC=C4)C(C=C3N2C5=CC=CC=C5)=NC6=CC=CC=C6                                                                                                                                                                :     13.6371:     14.4810:     18.9228:     -4.4418:      0.0003:    YES   
*:          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   
*:          30376:CC1(C)O[CH]2O[CH]([CH](COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)[CH](OC(=O)C5=CC=CC=C5)[CH]2O1                                                                                                                                           :     13.3974:     17.2030:     18.6578:     -1.4548:      0.0003:    YES   
*:          30386:NCC(CCC(CN)(C1=CC=CC=C1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                                         :      6.9002:     12.8660:     11.4749:      1.3911:      0.0001:    YES   
*:          30387:CC(=O)OC1=CC(=C(OC(C)=O)C=C1CN(CC2=CC=CC=C2)C(C)=O)CN(CC3=CC=CC=C3)C(C)=O                                                                                                                                                            :     13.1254:     17.2790:     18.3570:     -1.0780:      0.0001:    YES   
*:          30392:OC1=C(CNCC2=CC=CC=C2)C(=C(CNCC3=CC=CC=C3)C(=C1CNCC4=CC=CC=C4)O)O                                                                                                                                                                     :     16.3033:     28.3050:     21.8703:      6.4347:      0.0002:    YES   
*:          30396:COC1=CC=C(C[CH](N=CC2=CC=C(OC)C=C2)C(=O)N[CH]3[CH](O)[CH](O[CH]3CO)N4C=NC5=C(N=CN=C45)N(C)C)C=C1                                                                                                                                     :     21.4680:     29.7400:     27.5801:      2.1599:      0.0004:    YES   
*:          30404:CC(=O)OC=C(C)[CH]1CC[CH]2[C]1(C)CC=C3[C]4(C)CC[CH](C[C]45C=C[C]23[CH]6[CH]5C(=O)OC6=O)OC(C)=O                                                                                                                                        :      9.1807:      8.3170:     13.9961:     -5.6791:      1.0004:          No
*:          30405:COC(=O)C[CH]1[C]2(C)[CH](O[CH]3C[CH](C(=C23)C)C4=COC=C4)[CH](OC(C)=O)[CH]5[C](C)(C=CC(=O)[C]15C)C(=O)OC                                                                                                                              :      9.6514:     14.8960:     14.5164:      0.3796:      0.0005:    YES   
*:          30406:CCCCCCCCCCOC1=CC=C(C=C1)C2=C3C=CC=CC3=[N+](C)C4=CC=CC=C24                                                                                                                                                                            :      8.3749:     13.0790:     13.1052:     -0.0262:      0.0001:    YES   
*:          30407:CC(C)C1=C[C]23CC[CH]4[C](C)(CCC[C]4(C)C(O)=O)[CH]2C[CH]1[CH]5[CH]3C(=O)N(C5=O)C6=CC=CC=C6                                                                                                                                            :      8.4451:     11.0810:     13.1829:     -2.1019:      0.0005:    YES   
*:          30413:CCN(CC)CCN(C)C[CH](N(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                    :      8.7385:     16.6640:     13.5072:      3.1568:      0.0001:    YES   
*:          30417:CCN(CC)CCNC1=NC(=C2N=C(C3=CC=CC=C3)C(=NC2=N1)C4=CC=CC=C4)NCCN(CC)CC                                                                                                                                                                  :     15.8548:     20.4670:     21.3745:     -0.9075:      0.0002:    YES   
*:          30419:COC1=CC2=C(NCCCCCCNC3=CC(=[N+](C)C4=CC=C(OC)C=C34)C)C=C(C)[N+](=C2C=C1)C                                                                                                                                                             :     23.0134:     22.5090:     29.2886:     -6.7796:      0.0002:    YES   
*:          30421:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                                             :     17.7926:     21.1190:     23.5168:     -2.3978:      0.0001:    YES   
*:          30422:CC(=O)OC[CH]1O[CH](O[CH]([CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](COC(C)=O)OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O                                                                                                             :     21.5920:     28.0540:     27.7171:      0.3369:      0.0001:    YES   
*:          30426:CC(C)CCN(CCC(C)C)C[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                                     :      5.1405:     10.5500:      9.5294:      1.0206:      0.0001:    YES   
*:          30431:C[CH](CC[CH](O)C1=CC=CC=C1)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C                                                                                                                                                      :      3.6217:      6.6760:      7.8505:     -1.1745:      0.0003:    YES   
*:          30432:CC(C)(C)C1=C(O)C(=CC(=C1)C=CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)(C)C                                                                                                                                                              :      4.5616:     10.2250:      8.8895:      1.3355:      0.0001:    YES   
*:          30435:CC1(C)[CH]2CC[C]3(C)[CH](C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)[C]2(C)CCC1=O                                                                                                                                                :      3.3806:     11.6880:      7.5838:      4.1042:      0.0003:    YES   
*:          30443:COC(=O)CC[CH](C)[CH]1CC[C]2(C)[CH]3[CH](C(=O)C[C]12C)[C]4(C)CC[CH](OC(C)=O)C(C)(C)[CH]4CC3=O                                                                                                                                         :      3.9113:     11.5620:      8.1705:      3.3915:      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   
*:          30450:CC(C)CCC[CH](C)[CH]1CC[C]2(C)C3=C(C(=O)C[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3=O                                                                                                                                                     :      1.9562:     10.7190:      6.0092:      4.7098:      0.0002:    YES   
*:          30451:C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O                                                                                                                                              :      2.8779:      9.0150:      7.0281:      1.9869:      0.0004:    YES   
*:          30458:CCCCCCCCCCCC(=O)[CH](CCCCCCCCCC)C(=O)NC1=CC=CC=C1                                                                                                                                                                                    :      1.8720:      8.9210:      5.9161:      3.0049:      0.0000:    YES   
*:          30461:COC1=CC2=C(C=C1)N(CCCCCCCCCCN(CCC(C)C)CCC(C)C)CCC2                                                                                                                                                                                   :      2.7676:      6.6970:      6.9062:     -0.2092:      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   
*:          30466:CCCC[CH](CC)COC(=O)C[CH](CC(=O)OC[CH](CC)CCCC)C(=O)OC[CH](CC)CCCC                                                                                                                                                                    :      2.4494:      6.1730:      6.5544:     -0.3814:      0.0001:    YES   
*:          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   
*:          30473:CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                                                                                                         :      4.0385:     21.3080:      8.3112:     12.9968:      0.0000:    YES   
*:          30474:CC(C)CCC[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCCC(C)C                                                                                                                                                                               :     -5.1798:     -0.1850:     -1.8799:      1.6949:      0.0000:    YES   
*:          30478:O=C1C2=CC=CC=C2C(=O)C3=C(NC4=C5C=CC=C6C(=O)C7=C(C=CC=C7)C(=C56)C=C4)C=CC=C13                                                                                                                                                         :     11.0108:     16.3290:     16.0193:      0.3097:      0.0004:    YES   
*:          30480:OC1=CC(=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=CC(=C(N=NC5=CC6=C(C=C5)C=C(C=C6)S(O)(=O)=O)C(=C4C=C3)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                                    :     32.0148:     42.5070:     39.2399:      3.2671:      0.0004:    YES   
*:          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   
*:          30492:CC(=O)OC1=CC=C(C=C1OC(C)=O)C2=COC3=C4C=CC(C)(C)OC4=C(CC=C(C)C)C(=C3C2=O)OC(C)=O                                                                                                                                                      :     11.5616:     14.2060:     16.6283:     -2.4223:      0.0001:    YES   
*:          30502:CC1=C2C=C(CC3=CC4=C(C=C3)N=C(C=C4C)N5CCCCC5)C=CC2=NC(=C1)N6CCCCC6                                                                                                                                                                    :      9.9685:     14.5900:     14.8670:     -0.2770:      0.0004:    YES   
*:          30503:CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(=O)NCN[CH]4[CH]5SC(C)(C)[CH](N5C4=O)C(O)=O)C(=O)C6=C(O)C=CC=C6[C]3(C)O                                                                                                              :     31.9704:     29.3680:     39.1908:     -9.8228:      2.0005:          No
*:          30511:CCN(CC)CCOC(=O)C1=CC=C(NC(=O)OCCCOC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC)C=C1                                                                                                                                                            :     17.6466:     20.9960:     23.3553:     -2.3593:      0.0001:    YES   
*:          30513:CCCCCN(CCCCC)[CH](C)[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                                   :      5.2601:     10.4260:      9.6618:      0.7642:      0.0001:    YES   
*:          30514:CCCCN(CCCC)CCCCCCCC[CH](O)C1=C2C=CC=CC2=C3C=CC=CC3=C1                                                                                                                                                                                :      4.6287:     10.2650:      8.9637:      1.3013:      0.0001:    YES   
*:          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   
*:          30518:CCCC[CH](CCCCC[CH](CCCC)NCC1=CC2=C(OCO2)C=C1)NCC3=CC4=C(OCO4)C=C3                                                                                                                                                                    :      9.8350:     14.7570:     14.7194:      0.0376:      0.0002:    YES   
*:          30519:C[CH](CC[CH]1O[CH]2C[CH]3[CH]4CC[CH]5CC(=O)CC[C]5(C)[CH]4CC6(SCCS6)[C]3(C)[CH]2[CH]1C)C7SCCS7                                                                                                                                        :     -0.3200:     14.6840:      3.4928:     11.1912:      1.0004:          No
*:          30523:CC[CH](C=C[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O)C(C)C                                                                                                                                                    :      0.3201:      1.7720:      4.2004:     -2.4284:      0.0002:    YES   
*:          30528:CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC                                                                                                                                                                                                  :     -3.1586:      0.8600:      0.3546:      0.5054:      0.0000:    YES   
*:          30539:OS(=O)(=O)C1=CC=CC(=C1)N=NC2=C3C=CC=CC3=C(C=C2)N=NC4=C5C=CC=C(C5=C(NC6=CC=CC=C6)C=C4)S(O)(=O)=O                                                                                                                                      :     20.6350:     25.7880:     26.6592:     -0.8712:      0.0004:    YES   
*:          30540:NC1=C2C=CC=CC2=C(C=C1N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(O)C6=C(C=CC=C6)C(=C5)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                 :     23.5445:     30.6270:     29.8757:      0.7513:      0.0004:    YES   
*:          30545:O1C(=C2[CH](C=C[CH](C3=CC=CC=C3)C2=C1C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                                             :      5.4094:      6.7640:      9.8268:     -3.0628:      0.0003:    YES   
*:          30547:OC1(C2=C(C=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC=C5)C6=CC=CC=C16                                                                                                                                                                 :      4.7039:     11.4500:      9.0468:      2.4032:      1.0003:          No
*:          30552:O=C([CH]1[CH](C=C[CH]([CH]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                      :      3.7879:     10.8660:      8.0341:      2.8319:      0.0002:    YES   
*:          30557:O=C(CCCCC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2)NC4C5=C(OC6=C4C=CC=C6)C=CC=C5                                                                                                                                                             :     13.0408:     16.8960:     18.2635:     -1.3675:      0.0003:    YES   
*:          30558:COC1=CC=C(C=C1)C(C#N)(C2=CC=C(OC)C=C2)C(C#N)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4                                                                                                                                                         :     12.2857:     17.0580:     17.4288:     -0.3708:      0.0002:    YES   
*:          30563:CC1=CC=C(C=C1)S(=O)(=O)C[CH]2[CH](CS(=O)(=O)C3=CC=C(C)C=C3)C4C5=C(C=CC=C5)C2C6=C4C=CC=C6                                                                                                                                             :      9.4131:     13.0320:     14.2530:     -1.2210:      0.0003:    YES   
*:          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   
*:          30572:O=C(CCCCCCCCC(=O)NN=CC1=C2C=CC=CC2=CC=C1)NN=CC3=C4C=CC=CC4=CC=C3                                                                                                                                                                     :      8.7841:     14.0610:     13.5576:      0.5034:      0.0002:    YES   
*:          30576:O=S(=O)(N(CCCOC1=CC=CC=C1)CCN(CCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4                                                                                                                                                       :     10.9763:     14.3630:     15.9812:     -1.6182:      0.0002:    YES   
*:          30580:CC(C)(C)C1=C2CN(COC2=C(C3=C1OCN(CC4=CC=CC=C4)C3)C(C)(C)C)CC5=CC=CC=C5                                                                                                                                                                :      8.1640:     10.9670:     12.8721:     -1.9051:      0.0002:    YES   
*:          30586:CC(=O)O[CH]1C[C]2(O)[CH](CC[C]3(C)[CH](CC[C]23O)C4=COC(=O)C=C4)[C]5(C)CC[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C=C15                                                                                                               :     17.6898:     20.6800:     23.4032:     -2.7232:      0.0008:    YES   
*:          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   
*:          30593:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4N(C(=O)CC[C]4(C)[CH]3CC[C]12C)C5=CC=CC=C5                                                                                                                                                       :      2.6161:      5.2260:      6.7387:     -1.5127:      0.0003:    YES   
*:          30595:CC(C)(C)CC1=CC(C=C(CC(C)(C)C)C1=O)=C2C=C(CC(C)(C)C)C(=O)C(=C2)CC(C)(C)C                                                                                                                                                              :      1.3153:      6.1610:      5.3006:      0.8604:      0.0001:    YES   
*:          30598:CC(=O)O[CH]1CC[C]2(C)[CH](CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)C1(C)C                                                                                                                                        :      5.3814:     10.8930:      9.7958:      1.0972:      0.0003:    YES   
*:          30603:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)[N+]5=CC=CC=C5                                                                                                                                                     :      4.7748:      8.0300:      9.1252:     -1.0952:      0.0003:    YES   
*:          30605:CCCC1=C(C(=O)OCCCN(CC)CC)C(=C(CCC)N1C2=CC=CC=C2)C(=O)OCCCN(CC)CC                                                                                                                                                                     :     10.4683:     16.9100:     15.4196:      1.4904:      0.0001:    YES   
*:          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   
*:          30613:CC(C)CCC[CH](C)[CH]1CC[C]2(C)[CH]3CC[CH]4C(C)(C)[CH](CC[C]4(C)[CH]3CC[C]12C)OC(C)=O                                                                                                                                                  :     -0.7793:      1.6110:      2.9849:     -1.3739:      0.0002:    YES   
*:          30616:CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                                                                                                     :     -4.5683:     -0.4310:     -1.2040:      0.7730:      0.0000:    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   
*:          30648:CCCCCCN(CCCCCC)[CH](C)[CH](O)C1=CC(=C2C=CC3=C(C=CC(=C3)C(C)C)C2=C1)C                                                                                                                                                                 :      4.9681:     10.1800:      9.3389:      0.8411:      0.0001:    YES   
*:          30651:CN(CC1=C(O)C(=CC(=C1C)C(C)(C)C)C(C)(C)C)CC2=C(C)C(=CC(=C2O)C(C)(C)C)C(C)(C)C                                                                                                                                                         :      5.6331:     12.8570:     10.0741:      2.7829:      0.0001:    YES   
*:          30652:CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCCCC(O)=O                                                                                                                                                   :      2.9472:      6.7240:      7.1048:     -0.3808:      0.0002:    YES   
*:          30657:O=C1C2=CC=CC=C2C3=CC=CC4=C(C=CC1=C34)C5=C6C=CC=C7C8=C(C=CC=C8)C(=O)C(=C67)C=C5                                                                                                                                                       :      4.0196:     12.4340:      8.2903:      4.1437:      1.0008:          No
*:          30659:O=C(N=C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC(=C3)C(=O)N=C(C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                        :      6.8800:     10.6000:     11.4525:     -0.8525:      0.0002:    YES   
*:          30664:OC1=C2C=CC=CC2=C(C=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C6C=CC=CC6=C(O)C=C5)S(O)(=O)=O)S(O)(=O)=O                                                                                                                              :     23.3997:     31.6820:     29.7156:      1.9664:      0.0004:    YES   
*:          30667:NC1=C(N=NC2=CC=C(C=C2)[N+]([O-])=O)C(=CC3=CC(=C(N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(O)C=C6)C(=C13)O)S(O)(=O)=O)S(O)(=O)=O                                                                                                        :     29.7181:     38.5670:     36.7008:      1.8662:      0.0005:    YES   
*:          30673:NC1=C2C=CC(=CC2=C(C=C1)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C6C=C(C=CC6=C(N)C=C5)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O                                                                                                      :     34.6199:     43.2860:     42.1199:      1.1661:      0.0004:    YES   
*:          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   
*:          30693:CCOC1=C(C=CC(=C1)C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(O)(=O)=O)N=NC5=C(C=C6C=CC(=CC6=C5O)N)S(O)(=O)=O                                                                                                                          :     28.6079:     39.1670:     35.4735:      3.6935:      0.0005:    YES   
*:          30694:CC1=CC(=CC=C1N=NC2=C(N)C3=C(C=CC=C3)C(=C2)S(O)(=O)=O)C4=CC(=C(C=C4)N=NC5=C(N)C(=CC6=C5C=CC(=C6)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                               :     29.3163:     36.3420:     36.2566:      0.0854:      0.0004:    YES   
*:          30697:O[C]1(COC(=O)C2=CC=CC=C2)OC[CH](OC(=O)C3=CC=CC=C3)[CH](OC(=O)C4=CC=CC=C4)[CH]1OC(=O)C5=CC=CC=C5                                                                                                                                      :     13.4746:     21.5720:     18.7431:      2.8289:      0.0003:    YES   
*:          30700:CC1=CC=C(C=C1)C(C2=CC=C(C)C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                                                :      3.0212:      6.3890:      7.1866:     -0.7976:      0.0002:    YES   
*:          30709:CC(=O)C1=C(C)C2=CC3=NC(=CC4=C(CCC(O)=O)C(=C(N4)C=C5N=C(C=C1N2)C(=C5C(C)=O)C)C)C(=C3C)CCC(O)=O                                                                                                                                        :     17.7524:     27.0480:     23.4723:      3.5757:      0.0004:    YES   
*:          30710:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C=O)C)C(=C3C=O)C                                                                                                                                              :     16.2538:     21.7640:     21.8156:     -0.0516:      0.0003:    YES   
*:          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   
*:          30722:COC(=O)[CH]1[CH](C(=O)OC)[C]23C=C[C]14C[CH](CC[C]4(C)C2=CC[C]5(C)[CH](CC[CH]35)C(C)=O)OC(=O)C6=CC=CC=C6                                                                                                                              :      7.5416:     12.2350:     12.1839:      0.0511:      0.0004:    YES   
*:          30730:CCN(CC)CCC(=O)OC1=CC=C(NC(=O)OC2CCC(CC2)OC(=O)NC3=CC=C(OC(=O)CCN(CC)CC)C=C3)C=C1                                                                                                                                                     :     20.2639:     20.4400:     26.2489:     -5.8089:      0.0001:    YES   
*:          30746:CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC                                                                                                                                                                                         :     -0.1773:      2.8100:      3.6505:     -0.8405:      0.0000:    YES   
*:          30750:CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC                                                                                                                                                                                           :      1.7147:      8.8890:      5.7422:      3.1468:      0.0000:    YES   
*:          30754:OC(=O)C1=C(O)C=CC(=C1)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)NC6=CC=CC=C6)S(O)(=O)=O                                                                                                                                 :     22.9324:     29.1240:     29.1990:     -0.0750:      0.0004:    YES   
*:          30759:CC1=CC(=CC=C1N=NC2=CC3=C(C=CC=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)NC(=O)NC4=CC(=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)C                                                                                                    :     37.3745:     42.3400:     45.1652:     -2.8252:      0.0005:    YES   
*:          30765:COC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C#N)C)C(=C3C=C)C                                                                                                                                              :     16.4434:     17.8420:     22.0252:     -4.1832:      0.0003:    YES   
*:          30767:COC1=CC(=CC(=C1OC)OC)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4O)C6=CC=CC=C6)C7=C2C=C8OCOC8=C7                                                                                                                 :     17.6398:     28.2180:     23.3478:      4.8702:      1.0010:          No
*:          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   
*:          30780:CCCCCCCCCCN(CCCCCCCCCC)C[CH](O)C1=CC2=C(C=C1)N=C3CCCCC3=C2                                                                                                                                                                           :      4.2070:     11.5470:      8.4974:      3.0496:      0.0001:    YES   
*:          30783:CCCCC[CH](O)[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=C[CH](O)[CH](C)OC1=O)C                                                                                                                        :     21.0251:     16.6700:     27.0905:    -10.4205:      0.0001:    YES   
*:          30794:C1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3)C(=C2C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                                           :      5.6462:      8.0530:     10.0886:     -2.0356:      0.0003:    YES   
*:          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   
*:          30808:CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)OC)C(=C(N4)C=C5N=C(C=C1N2)C(=C5CC)C)C)C(=C3C)CCC(=O)OC                                                                                                                                              :     13.7851:     14.6540:     19.0864:     -4.4324:      0.0004:    YES   
*:          30826:CCCCCCCCC=CCCCCCCCC(=O)OOC(=O)CCCCCCCC=CCCCCCCCC                                                                                                                                                                                     :     -1.5000:      0.2180:      2.1882:     -1.9702:      0.0001:    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   
*:          30849:CC1=CC(=C(O)C(=C1)C(C)(C)CC(C)(C)C)C(C2=CC=CC=C2)C3=C(O)C(=CC(=C3)C)C(C)(C)CC(C)(C)C                                                                                                                                                 :      5.1200:     10.4830:      9.5069:      0.9761:      0.0001:    YES   
*:          30852:CC(=C)[CH]1CC[C]2(C)CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)C6=CC=CC=C6)C(C)(C)[CH]5CC[C]34C)[CH]12                                                                                                                                 :      1.4493:      2.7260:      5.4488:     -2.7228:      0.0004:    YES   
*:          30861:[O-][N+](=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=C6C7=CC=CC=C7C8=CC=C(C=C68)[N+]([O-])=O                                                                                                                         :      9.3158:     14.7700:     14.1454:      0.6246:      1.0008:          No
*:          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   
*:          30864:OC1=CC(=CC=C1)C2(C3=CC=CC=C3)C4=C(C=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=C2C=CC=C7                                                                                                                                                    :      6.5767:     12.0670:     11.1172:      0.9498:      0.0003:    YES   
*:          30872:O=C(C[CH](C1=CC=CC=C1)[C](C#N)([CH](CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5                                                                                                                                            :      6.4705:     15.0530:     10.9999:      4.0531:      0.0003:    YES   
*:          30873:CCNC1=C2C=CC=CC2=C(C=C1)N=NC3=CC=C(C=C3OC)C4=CC(=C(C=C4)N=NC5=C6C=CC=CC6=C(NCC)C=C5)OC                                                                                                                                               :     17.1062:     18.9630:     22.7579:     -3.7949:      0.0004:    YES   
*:          30876:O=C1NC2=CC=C(CC3=CC=C(NC(=O)N4CCN(CC4)C(=O)NC5=CC=C(CC6=CC=C(NC(=O)N7CCN1CC7)C=C6)C=C5)C=C3)C=C2                                                                                                                                     :     23.7299:     43.0270:     30.0806:     12.9464:      1.0004:          No
*:          30877:CCOC(=O)CCC1=C2NC(=C1C)C=C3N=C(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OCC)C(=C4C=C)C)C(=C3C=C)C                                                                                                                                            :     13.7580:     14.8420:     19.0564:     -4.2144:      0.0003:    YES   
*:          30878:CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(C=C2)=[N+](CC)CC)C3=C4C=CC=CC4=C(NC5=CC=C(C)C=C5)C=C3                                                                                                                                                  :     14.0192:     19.1010:     19.3452:     -0.2442:      0.0003:    YES   
*:          30880:COC1=C(O)C2=C3[CH](CC4=CC=C(O)C(=C4)OC5=C(OC)C=C6CC[N+](C)(C)[CH](CC7=CC=C(O2)C=C7)C6=C5)[N+](C)(C)CCC3=C1                                                                                                                           :     28.3595:     34.7260:     35.1988:     -0.4728:      0.0004:    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   
*:          30895:CC(C)=CCC1=C2OC(C)(C)C=CC2=C3OC=C(C(=O)C3=C1O)C4=CC=C(OS(=O)(=O)C5=CC=C(C)C=C5)C(=C4)OS(=O)(=O)C6=CC=C(C)C=C6                                                                                                                        :     17.1219:     17.7590:     22.7753:     -5.0163:      0.0004:    YES   
*:          30899:COC1=CC2=C(C=C1OC)[CH](NCC2)[CH](CCCCC[CH](CCC(C)C)[CH]3NCCC4=C3C=C(OC)C(=C4)OC)CCC(C)C                                                                                                                                              :      8.3399:     13.9360:     13.0665:      0.8695:      0.0002:    YES   
*:          30901:CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3C(=O)C[C]12C                                                                                                                                                :      6.0239:     11.2180:     10.5061:      0.7119:      0.0002:    YES   
*:          30903:CCCCCC[CH](O)CC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CC[CH](O)CCCCCC                                                                                                                                                                      :      4.3385:      8.1810:      8.6428:     -0.4618:      0.0000:    YES   
*:          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   
*:          30919:CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C5=CC=C(C=C5)N(C)C                                                                                                                                          :     11.1302:     13.7500:     16.1512:     -2.4012:      0.0003:    YES   
*:          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   
*:          30926:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=NCCCN(C)C)C(=C1O)O)C3=C(O)C4=C(C=C3C)C(=C(O)C(=C4C=NCCCN(C)C)O)C(C)C                                                                                                                                   :     22.4123:     37.0310:     28.6240:      8.4070:      0.0002:    YES   
*:          30927:CC(=O)OC[CH]1O[CH](O[CH]2[CH](COC(C)=O)O[CH](OC(C)=O)[CH](OC(C)=O)[CH]2OC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1O[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]3OC(C)=O                                                            :     29.8974:     39.4380:     36.8990:      2.5390:      0.0003:    YES   
*:          30930:O=C(CN(C1CCCCC1)C2CCCCC2)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(NC(=O)CN(C5CCCCC5)C6CCCCC6)C=C4                                                                                                                                              :     15.0594:     18.2560:     20.4951:     -2.2391:      0.0003:    YES   
*:          30937:CCCCCCCCCCCCCCCC(=O)OC[CH](CC)[CH](CCC)OC(=O)CCCCCCCCCCCCCCC                                                                                                                                                                         :     -0.2991:      2.0730:      3.5159:     -1.4429:      0.0000:    YES   
*:          30941:C[CH](OC(=O)C1=CC=CC=C1)[CH](OC(=O)C2=CC=CC=C2)[CH](OC(=O)C3=CC=CC=C3)[CH](COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5                                                                                                                      :     15.0205:     17.1510:     20.4522:     -3.3012:      0.0003:    YES   
*:          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   
*:          30944:CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)=C4C=CC(C=C4)=[N+](CC)CC5=CC(=CC=C5)S(O)(=O)=O                                                                                                                   :     14.7098:     31.0690:     20.1087:     10.9603:      0.0003:    YES   
*:          30950:C[CH]1O[CH](C[CH](O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[CH](CC[CH]6[CH]5CC[C]7(C)[CH](CC[C]67O)C8=CC(=O)OC8)C4                                                                              :     16.8409:     24.8960:     22.4646:      2.4314:      1.0011:          No
*:          30953:O=C(NC1=C2C(=O)C3=CC=CC(=C3C(=O)C2=CC=C1)NC4=C5C(=O)C6=CC=CC(=C6C(=O)C5=CC=C4)NC(=O)C7=CC=CC=C7)C8=CC=CC=C8                                                                                                                          :     19.5405:     28.5260:     25.4491:      3.0769:      0.0008:    YES   
*:          30958:C1=CC=C(C=C1)[CH]([CH](C2=CC=CC=C2)C3=C4C=CC5=CC=CC=C5C4=CC=C3)C6=C7C=CC8=C(C=CC=C8)C7=CC=C6                                                                                                                                         :      4.7162:      9.4240:      9.0604:      0.3636:      0.0009:    YES   
*:          30968:CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[CH]4O[CH]5CC(=O)[CH](C)O[CH]5O[CH]4[CH](C)O3)[CH](C)O2)N(C)C)C6=C(O)C7=C(C=C6[CH]1C(=O)OC)C(=O)C8=C(O)C=CC(=C8C7=O)O                                                                         :     31.8939:     37.6480:     39.1062:     -1.4582:      1.0012:          No
*:          30977:C[C]1[CH][CH][C]2[N][C](S[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)N4ON4[C]5[CH][CH][C](C=C[C]6[CH][CH][C]([CH][C]6S(O)(=O)=O)N7ON7[C]8[CH][CH][C]([CH][CH]8)[C]9[N][C]%10[CH][CH][C](C)[CH][C]%10S9)[C]([CH]5)S(O)(=O)=O                  :      8.7735:     29.0740:     13.5459:     15.5281:     10.0023:          No
*:          30983:CCCCCCCCCCN(CCCCCCCCCC)CCN(CCCCCCCCCC)CCCCCCCCCC                                                                                                                                                                                     :     -1.0508:      3.1890:      2.6848:      0.5042:      0.0000:    YES   
*:          30994:N1C2=C(C3=CC=CC=C3)C4=NC(=C(C5=CC=C(N5)C(=C6C=CC(=N6)C(=C1C=C2)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C=C4                                                                                                                              :     12.3336:     16.5510:     17.4817:     -0.9307:      0.0022:    YES   
*:          30997:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=NCC3=CC=CC=C3)C(=C1O)O)C4=C(O)C5=C(C=C4C)C(=C(O)C(=C5C=NCC6=CC=CC=C6)O)C(C)C                                                                                                                           :     20.7635:     33.1000:     26.8012:      6.2988:      0.0003:    YES   
*:          31007:OCCNC(=NC1=CC=C(CC2=CC=C(C=C2)N=C(NCCO)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C(C5=CC=CC=C5)C6=CC=CC=C6                                                                                                                                      :     14.2445:     21.6560:     19.5943:      2.0617:      0.0003:    YES   
*:          31009:C[CH]1CC[CH]2[CH](C)[CH]3[CH](C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[CH]7O[CH](CO)[CH](O)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH]7O[CH]9O[CH](C)[CH](O)[CH](O)[CH]9O)N2C1                                               :     21.8910:     30.9140:     28.0477:      2.8663:      6.0017:          No
*:          31015:CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=N[CH](C)C3=CC=CC=C3)C(=C1O)O)C4=C(O)C5=C(C=N[CH](C)C6=CC=CC=C6)C(=C(O)C(=C5C=C4C)C(C)C)O                                                                                                               :     18.5447:     32.8540:     24.3483:      8.5057:      0.0003:    YES   
*:          31019:CCCCCCCCN(CCCCCCCC)S(=O)(=O)C1=CC=C(OCCOC2=CC=C(C=C2)S(=O)(=O)N(CCCCCCCC)CCCCCCCC)C=C1                                                                                                                                               :      8.1951:      9.1370:     12.9064:     -3.7694:      0.0001:    YES   
*:          31021:C[CH]1O[CH](C[CH](O)[CH]1O[CH]2C[CH](O)[CH](O[CH]3C[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](C)O3)[CH](C)O2)O[CH]5CC[C]6(C)[CH](CC[CH]7[CH]6C[CH](O)[C]8(C)[CH](CC[C]78O)C9=CC(=O)OC9)C5                                  :     30.0264:     34.3700:     37.0416:     -2.6716:      3.0023:          No
*:          31024:O[CH]1[CH](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O[CH]([CH]1O)N5C=NC6=C(NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)N=CN=C56                                                                                                          :     20.4461:     28.6660:     26.4503:      2.2157:      0.0022:    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
*:          31049:CCCCCC[CH](O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC[CH](O)CCCCCC)OC(=O)CCCCCCCCCC[CH](O)CCCCCC                                                                                                                                         :      6.2656:     10.1610:     10.7733:     -0.6123:      0.0001:    YES   

The number of outliers is 29
