This file contains prediction for the invisible validation set

Data taken from file #ValidationSet9.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           =    1842
r2          =    0.7984
r02         =    0.7573
rr02        =    0.7984
(r2-r02)/r2 =    0.0516 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9674 should be 0.85 <  k < 1.15
kk          =    0.9961 should be 0.85 < kk < 1.15
Rm2(test)   =    0.6364 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    1842
r2          =    0.7984
r02         =    0.7984
rr02        =    0.7573
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0516 should be < 0.1
k           =    0.9961 should be 0.85 <  k < 1.15
kk          =    0.9674 should be 0.85 < kk < 1.15
R*m2(test)  =    0.7976 should be > 0.5

Average Rm2 = 0.7170 should be larger 0.5
Delta Rm2 = 0.1612 should be lower 0.2

IIC(validation)             =   0.8675
CII(validation)             =   0.8794
RMSE(validation)            =   2.1807
MAE(validation)             =   1.6739
CCC(validation)             =   0.8884
Y-randomization(validation) =   0.0006

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


The number of active (not blocked) attributes      =0

Set:        CAS  :SMILES                                                                                                                                                                                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:             17:NC(=O)NO                                                                                                                                                                                                            :      6.2330:     10.2660:     10.7373:     -0.4713:      0.0001:    YES   
*:             62:NC(=S)C(N)=S                                                                                                                                                                                                        :      1.7554:      9.3720:      5.7871:      3.5849:      0.0000:    YES   
*:             87:CC=NO                                                                                                                                                                                                               :      1.8553:      5.2310:      5.8976:     -0.6666:      0.0001:    YES   
*:            115:NC(=N)CO                                                                                                                                                                                                            :      3.5798:     10.9590:      7.8041:      3.1549:      0.0000:    YES   
*:            154:CCN                                                                                                                                                                                                                 :      1.6934:      4.9960:      5.7186:     -0.7226:      0.0000:    YES   
*:            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   
*:            170:CNC(=N)NN(O)O                                                                                                                                                                                                       :     11.9900:     18.0650:     17.1019:      0.9631:      0.0000:    YES   
*:            224:NC1=CNC(=S)S1                                                                                                                                                                                                       :      4.2525:      4.9830:      8.5478:     -3.5648:      0.0001:    YES   
*:            238:OC(=O)CC(O)=O                                                                                                                                                                                                       :      4.6953:     11.3900:      9.0373:      2.3527:      0.0000:    YES   
*:            268:NC(=O)C1=C(N)NN=N1                                                                                                                                                                                                  :      8.5570:     15.6620:     13.3066:      2.3554:      0.0000:    YES   
*:            291:CC(CO)([N+]([O-])=O)[N+]([O-])=O                                                                                                                                                                                    :      4.0678:     11.8100:      8.3436:      3.4664:      0.0001:    YES   
*:            338:NCC=C                                                                                                                                                                                                               :      1.8267:      5.0020:      5.8659:     -0.8639:      0.0000:    YES   
*:            385:NC(=O)NCCS                                                                                                                                                                                                          :      5.9494:     10.4240:     10.4238:      0.0002:      0.0000:    YES   
*:            393:CNC(=S)NC                                                                                                                                                                                                           :      4.0340:      6.1190:      8.3062:     -2.1872:      0.0000:    YES   
*:            396:ON(O)NC1=NCCN1                                                                                                                                                                                                      :     11.5274:     18.0790:     16.5904:      1.4886:      0.0001:    YES   
*:            422:CS(=O)(=O)CS(C)(=O)=O                                                                                                                                                                                               :      5.3139:      9.2770:      9.7212:     -0.4442:      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   
*:            476:CSCCCO                                                                                                                                                                                                              :      1.3279:      7.2960:      5.3145:      1.9815:      0.0000:    YES   
*:            545:CNCCNC                                                                                                                                                                                                              :      5.3466:      8.3020:      9.7574:     -1.4554:      0.0000:    YES   
*:            579:OC(=O)C1=NC(=NC(=N1)O)O                                                                                                                                                                                             :     10.1026:     18.5800:     15.0152:      3.5648:      0.0000:    YES   
*:            596:OC1=CC(=NC=N1)S                                                                                                                                                                                                     :      3.4221:      8.9390:      7.6297:      1.3093:      0.0000:    YES   
*:            620:SC1=CC(=NC=N1)S                                                                                                                                                                                                     :      3.2499:      4.3820:      7.4393:     -3.0573:      0.0000:    YES   
*:            653:COC(=O)CC#N                                                                                                                                                                                                         :      3.2346:      7.1380:      7.4225:     -0.2845:      0.0001:    YES   
*:            661:O=C1CSCC(=O)N1                                                                                                                                                                                                      :      3.8718:      9.6900:      8.1270:      1.5630:      0.0000:    YES   
*:            666:ON=C1CCOC1=O                                                                                                                                                                                                        :      3.2510:      6.9100:      7.4406:     -0.5306:      0.0001:    YES   
*:            669:CC1=CSC(=S)N1                                                                                                                                                                                                       :      1.6268:      3.7900:      5.6450:     -1.8550:      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   
*:            704:NC1=NC(=NC=C1)S                                                                                                                                                                                                     :      5.4707:      8.4100:      9.8946:     -1.4846:      0.0000:    YES   
*:            722:C[CH]1SC(=N)NC1=O                                                                                                                                                                                                   :      5.0168:     11.4600:      9.3928:      2.0672:      0.0000:    YES   
*:            740:S=C1NCCNC(=S)SSSS1                                                                                                                                                                                                  :      3.0333:      5.2340:      7.1999:     -1.9659:      0.0001:    YES   
*:            747:NC(=O)C1=C(N)NC=N1                                                                                                                                                                                                  :      8.4039:     15.2640:     13.1373:      2.1267:      0.0000:    YES   
*:            776:O=C1CCCO1                                                                                                                                                                                                           :      0.6944:      3.9870:      4.6142:     -0.6272:      0.0000:    YES   
*:            780:CC(=O)C(C)=O                                                                                                                                                                                                        :      1.2459:      6.7060:      5.2239:      1.4821:      0.0000:    YES   
*:            811:OC(=O)C[CH](S)C(O)=O                                                                                                                                                                                                :      4.3575:     12.7170:      8.6638:      4.0532:      0.0000:    YES   
*:            821:S=C1SCCCS1                                                                                                                                                                                                          :      0.1917:      5.5030:      4.0584:      1.4446:      0.0001:    YES   
*:            840:C[CH]1OCNC1=O                                                                                                                                                                                                       :      4.1397:      7.7470:      8.4231:     -0.6761:      0.0000:    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   
*:            876:CNCCC#N                                                                                                                                                                                                             :      4.2935:      8.0380:      8.5931:     -0.5551:      0.0001:    YES   
*:            890:CCC(=O)NC(N)=O                                                                                                                                                                                                      :      5.9752:      9.8450:     10.4523:     -0.6073:      0.0000:    YES   
*:            945:CC1OCCO1                                                                                                                                                                                                            :      1.0085:      4.5290:      4.9614:     -0.4324:      0.0000:    YES   
*:            957:O=S1CCOCC1                                                                                                                                                                                                          :     -0.5215:      9.4690:      3.2700:      6.1990:      0.0000:    YES   
*:            995:CCCC[N+]([O-])=O                                                                                                                                                                                                    :      0.3368:      4.0070:      4.2189:     -0.2119:      0.0000:    YES   
*:            999:CC(=O)NCCO                                                                                                                                                                                                          :      4.0949:     11.9240:      8.3736:      3.5504:      0.0000:    YES   
*:           1013:CSC[CH](N)C(O)=O                                                                                                                                                                                                    :      5.5519:     10.7990:      9.9843:      0.8147:      0.0000:    YES   
*:           1060:CCC1CC1                                                                                                                                                                                                             :     -0.6313:      0.7170:      3.1486:     -2.4316:      0.0000:    YES   
*:           1077:CN(C)N1CCOC1=O                                                                                                                                                                                                      :      5.1677:      9.1130:      9.5596:     -0.4466:      0.0000:    YES   
*:           1159:OC[CH](O)[CH](O)[CH](O)C=O                                                                                                                                                                                          :      7.9470:      8.9170:     12.6322:     -3.7152:      0.0000:    YES   
*:           1231:OCCNCCC(O)=O                                                                                                                                                                                                        :      6.0525:     14.0990:     10.5377:      3.5613:      0.0000:    YES   
*:           1235:N[CH]1O[CH](CO)[CH](O)[CH]1O                                                                                                                                                                                        :      7.0788:     13.9510:     11.6723:      2.2787:      0.0000:    YES   
*:           1253:OCCN1CNC(=O)NC1                                                                                                                                                                                                     :      8.8378:     11.8510:     13.6170:     -1.7660:      0.0000:    YES   
*:           1255:COC(=O)NCCSC(N)=N                                                                                                                                                                                                   :      7.4588:     14.4200:     12.0924:      2.3276:      0.0000:    YES   
*:           1291:CN(N=O)S(=O)(=O)CCCS(=O)(=O)N(C)N=O                                                                                                                                                                                 :     13.2155:     11.1030:     18.4567:     -7.3537:      0.0001:    YES   
*:           1323:CCS(=O)(=O)CS(=O)(=O)CC                                                                                                                                                                                             :      5.8241:      9.0310:     10.2852:     -1.2542:      0.0001:    YES   
*:           1359:CCNN(CC)C(N)=O                                                                                                                                                                                                      :      6.2461:     10.8860:     10.7518:      0.1342:      0.0000:    YES   
*:           1364:CC(C)NC(=N)NC(N)=N                                                                                                                                                                                                  :      8.1728:     15.2130:     12.8818:      2.3312:      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   
*:           1406:ON=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                         :      5.3978:      8.8510:      9.8140:     -0.9630:      0.0001:    YES   
*:           1421:OC1=C2C=NNC2=NC(=N1)S                                                                                                                                                                                               :      7.4307:     13.1160:     12.0614:      1.0546:      0.0001:    YES   
*:           1435:CN1C=NC(=C1C#N)[N+]([O-])=O                                                                                                                                                                                         :      7.0392:      8.5160:     11.6286:     -3.1126:      0.0001:    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   
*:           1487:OS(=O)(=O)C1=CC=CC=N1                                                                                                                                                                                               :      4.2752:      9.8930:      8.5729:      1.3201:      0.0000:    YES   
*:           1490:OCC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                           :      4.1183:      9.0680:      8.3994:      0.6686:      0.0000:    YES   
*:           1503:NC1=NC(=NC(=C1)C(O)=O)O                                                                                                                                                                                             :     10.8243:     17.6660:     15.8131:      1.8529:      0.0000:    YES   
*:           1525:NC1=NC(=C2NC(=S)NC2=N1)O                                                                                                                                                                                            :     10.4557:     13.8120:     15.4056:     -1.5936:      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   
*:           1546:CC1=CC=C(O)N=N1                                                                                                                                                                                                     :      4.0191:      9.4830:      8.2898:      1.1932:      0.0000:    YES   
*:           1556:NC(=O)CC1=CSC=N1                                                                                                                                                                                                    :      4.6311:     12.1920:      8.9664:      3.2256:      0.0000:    YES   
*:           1625:NC1=NC(=C2NC(=S)NC2=N1)N                                                                                                                                                                                            :     10.2328:     13.2810:     15.1592:     -1.8782:      0.0001:    YES   
*:           1651:CC(=C)[CH](O)C#N                                                                                                                                                                                                    :      4.0588:      4.8180:      8.3336:     -3.5156:      0.0001:    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   
*:           1717:N#CCCN1CC1                                                                                                                                                                                                          :      3.2105:      8.0520:      7.3958:      0.6562:      0.0001:    YES   
*:           1735:CN1CCC(=O)NC1=O                                                                                                                                                                                                     :      6.2651:      9.6400:     10.7728:     -1.1328:      0.0000:    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   
*:           1784:COC(=O)C(C)=C                                                                                                                                                                                                       :      1.5367:      3.8390:      5.5453:     -1.7063:      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   
*:           1842:CON=C(C)C(C)=O                                                                                                                                                                                                      :      1.6475:      4.5970:      5.6679:     -1.0709:      0.0001:    YES   
*:           1857:NCC(=O)CCC(O)=O                                                                                                                                                                                                     :      5.5209:     12.0000:      9.9500:      2.0500:      0.0000:    YES   
*:           1860:C[CH](NC(C)=O)C(O)=O                                                                                                                                                                                                :      5.9910:     11.3150:     10.4697:      0.8453:      0.0000:    YES   
*:           1867:CC(=O)OC[CH](N)C(O)=O                                                                                                                                                                                               :      7.1908:     11.4500:     11.7961:     -0.3461:      0.0000:    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   
*:           1893:C1CCN(C1)C2=NN=NN2                                                                                                                                                                                                  :      6.5163:      8.1220:     11.0505:     -2.9285:      0.0001:    YES   
*:           1934:CN(C)C1=NC(=CC(=N1)O)N                                                                                                                                                                                              :      8.8688:     11.2180:     13.6513:     -2.4333:      0.0000:    YES   
*:           1943:COC(=O)NNC(=O)C(=O)NNC(=O)OC                                                                                                                                                                                        :     15.0124:     19.4370:     20.4432:     -1.0062:      0.0001:    YES   
*:           1957:O=CC1CCCC1                                                                                                                                                                                                          :     -0.3445:      4.0320:      3.4657:      0.5663:      0.0000:    YES   
*:           1980:CCC=CCC(O)=O                                                                                                                                                                                                        :      2.5097:      5.8240:      6.6210:     -0.7970:      0.0000:    YES   
*:           2017:CCC(C)(C(O)=O)C(O)=O                                                                                                                                                                                                :      6.0903:     11.0210:     10.5795:      0.4415:      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   
*:           2112:CC(=O)NC(C)(C)C(O)=O                                                                                                                                                                                                :      6.0974:     11.1920:     10.5874:      0.6046:      0.0000:    YES   
*:           2116:CC(C)(S)[CH](NC=O)C(O)=O                                                                                                                                                                                            :      6.0497:     12.3830:     10.5346:      1.8484:      0.0000:    YES   
*:           2134:N[CH](CCCC(O)=O)C(O)=O                                                                                                                                                                                              :      7.3530:     13.7080:     11.9755:      1.7325:      0.0000:    YES   
*:           2160:CN1C(=O)N[CH](NC(N)=O)[CH](N)C1=O                                                                                                                                                                                   :     13.7079:     20.9910:     19.0010:      1.9900:      0.0001:    YES   
*:           2196:[O-][N+](=O)CCCCCC[N+]([O-])=O                                                                                                                                                                                      :      1.8657:      7.0030:      5.9091:      1.0939:      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   
*:           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   
*:           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   
*:           2309:C[CH]1CC(C)(C)S(=O)(=O)O1                                                                                                                                                                                           :      3.5672:      5.2580:      7.7902:     -2.5322:      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   
*:           2349:CCN(CC)C(C)=O                                                                                                                                                                                                       :      2.1790:      7.0220:      6.2555:      0.7665:      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   
*:           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   
*:           2498:CN(C)CSC(=S)N(C)C                                                                                                                                                                                                   :      3.7920:      4.5670:      8.0387:     -3.4717:      0.0000:    YES   
*:           2503:N[CH](CCCNC(N)=N)C(O)=O                                                                                                                                                                                             :      9.7671:     17.7380:     14.6443:      3.0937:      0.0000:    YES   
*:           2543:OCC[S+](CCO)CCO                                                                                                                                                                                                     :      3.3221:      9.7620:      7.5192:      2.2428:      0.0001:    YES   
*:           2577:CC(C)OCCCN                                                                                                                                                                                                          :      2.6162:      6.5610:      6.7388:     -0.1778:      0.0000:    YES   
*:           2583:CC(C)[CH](O)[CH](C)N                                                                                                                                                                                                :      3.1778:      8.9430:      7.3596:      1.5834:      0.0000:    YES   
*:           2644:[O-][N+](=O)C=CC1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                              :      5.3095:      7.8630:      9.7163:     -1.8533:      0.0001:    YES   
*:           2672:OC(=O)C1=CC=CC=N1                                                                                                                                                                                                   :      2.6026:      9.8480:      6.7238:      3.1242:      0.0000:    YES   
*:           2697:COC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                      :      5.0633:      6.8630:      9.4441:     -2.5811:      0.0000:    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   
*:           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   
*:           2794:COC1=C2C=NNC2=NC=N1                                                                                                                                                                                                 :      6.5017:      9.9790:     11.0344:     -1.0554:      0.0001:    YES   
*:           2815:CN1C=NC2=C(O)N=C(O)N=C12                                                                                                                                                                                            :     10.8794:     16.3380:     15.8740:      0.4640:      0.0001:    YES   
*:           2831:NC(=O)NN=CC1=CC=C(S1)[N+]([O-])=O                                                                                                                                                                                   :      7.8121:     12.7720:     12.4831:      0.2889:      0.0001:    YES   
*:           2839:CN1N=CC2=C(S)N=CN=C12                                                                                                                                                                                               :      5.2965:      7.8040:      9.7019:     -1.8979:      0.0001:    YES   
*:           2843:CNC1=C2N=CSC2=NC=N1                                                                                                                                                                                                 :      7.2021:     12.8040:     11.8086:      0.9954:      0.0001:    YES   
*:           2850:CSC1=NC2=CN=CN=C2N1                                                                                                                                                                                                 :      7.2021:     11.2370:     11.8086:     -0.5716:      0.0001:    YES   
*:           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   
*:           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   
*:           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   
*:           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   
*:           2952:O[CH](C1=CC=CC=N1)S(O)(=O)=O                                                                                                                                                                                        :      7.0706:     16.3120:     11.6633:      4.6487:      0.0001:    YES   
*:           2962:ONC(=N)C1=CC=CN=C1                                                                                                                                                                                                  :      6.1255:     13.3180:     10.6184:      2.6996:      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   
*:           2993:CC1=CC(=O)N(NC(N)=O)C1=O                                                                                                                                                                                            :     10.2509:     17.5580:     15.1792:      2.3788:      0.0000:    YES   
*:           3030:CS(=O)(=O)C1=NC(=C2N=CNC2=N1)N                                                                                                                                                                                      :     11.4367:     15.1990:     16.4902:     -1.2912:      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   
*:           3089:CC1=C(CO)C(=NC(=N1)O)O                                                                                                                                                                                              :      8.1096:     17.8510:     12.8120:      5.0390:      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   
*:           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   
*:           3151:CCSC1=C2N=NNC2=NC(=N1)N                                                                                                                                                                                             :      9.2633:      9.8240:     14.0874:     -4.2634:      0.0001:    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   
*:           3267:ON=C1CC(CC(C1)=NO)=NO                                                                                                                                                                                               :      6.7203:     13.5360:     11.2760:      2.2600:      0.0002:    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   
*:           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   
*:           3297:CC1=C(NN)C=CC=C1                                                                                                                                                                                                    :      4.0425:      8.0570:      8.3156:     -0.2586:      0.0000:    YES   
*:           3316:O=C1NC(=O)C2(CCCC2)N1                                                                                                                                                                                               :      5.0642:      8.6680:      9.4451:     -0.7771:      0.0000:    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   
*:           3365:NC1=NC(=C2CCCC2=N1)N                                                                                                                                                                                                :      6.5008:      9.0350:     11.0333:     -1.9983:      0.0001:    YES   
*:           3379:CCN1C=NC2=C(NN)N=CN=C12                                                                                                                                                                                             :      9.9977:     14.0810:     14.8993:     -0.8183:      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   
*:           3451:CC1=CC=CC=[N+]1C                                                                                                                                                                                                    :      7.3697:      9.7800:     11.9940:     -2.2140:      0.0000:    YES   
*:           3466:[O-][N+](=O)CC1=CCCCC1                                                                                                                                                                                              :      1.4423:      3.9750:      5.4411:     -1.4661:      0.0000:    YES   
*:           3486:CCOC(=O)N1CCCC1=O                                                                                                                                                                                                   :      3.6504:      6.4600:      7.8821:     -1.4221:      0.0000:    YES   
*:           3504:CC(C)CC1=CSC(=S)N1                                                                                                                                                                                                  :      1.1303:      3.4200:      5.0960:     -1.6760:      0.0000:    YES   
*:           3527:CCCCCC#C                                                                                                                                                                                                            :     -0.5054:      1.3020:      3.2877:     -1.9857:      0.0000:    YES   
*:           3564:CCCNC1=CC(=NC(=N1)N)S                                                                                                                                                                                               :      7.3444:      7.7240:     11.9660:     -4.2420:      0.0000:    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   
*:           3582:SC(=S)OC1CCCCC1                                                                                                                                                                                                     :      0.1397:      4.4490:      4.0010:      0.4480:      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   
*:           3616:COCCOC(=O)C(C)=C                                                                                                                                                                                                    :      1.8349:      5.6480:      5.8751:     -0.2271:      0.0000:    YES   
*:           3641:COC(=O)CC(O)CC(=O)OC                                                                                                                                                                                                :      6.2476:     10.5700:     10.7535:     -0.1835:      0.0000:    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   
*:           3670:NC1CCC(CC1)C(O)=O                                                                                                                                                                                                   :      4.4110:      9.9910:      8.7230:      1.2680:      0.0000:    YES   
*:           3685:COC(=O)N1CCCCC1                                                                                                                                                                                                     :      2.5471:      6.7060:      6.6624:      0.0436:      0.0000:    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   
*:           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   
*:           3793:CC[C](C)(O)C1CC1                                                                                                                                                                                                    :      1.4140:      5.1870:      5.4098:     -0.2228:      0.0000:    YES   
*:           3795:CCS[CH]1CCC[CH]1O                                                                                                                                                                                                   :      0.9911:      7.2820:      4.9422:      2.3398:      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   
*:           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   
*:           3865:CCN1CCCCC1                                                                                                                                                                                                          :      1.0586:      4.3010:      5.0168:     -0.7158:      0.0000:    YES   
*:           3882:CCCCNC(=O)CC                                                                                                                                                                                                        :      3.2593:      7.1170:      7.4498:     -0.3328:      0.0000:    YES   
*:           3911:CCN(CC)C[CH](O)C=O                                                                                                                                                                                                  :      4.3480:      7.9100:      8.6534:     -0.7434:      0.0000:    YES   
*:           3919:CC(C)NC(=O)OC(C)C                                                                                                                                                                                                   :      4.3422:      6.5690:      8.6469:     -2.0779:      0.0000:    YES   
*:           3927:CSCCCC[CH](N)C(O)=O                                                                                                                                                                                                 :      5.1138:     10.4280:      9.4999:      0.9281:      0.0000:    YES   
*:           3948:CCCCCCSC(N)=S                                                                                                                                                                                                       :      1.2818:      4.0000:      5.2636:     -1.2636:      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   
*:           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   
*:           4002:CC[CH](O)CC(C)C                                                                                                                                                                                                     :      1.3678:      4.6310:      5.3587:     -0.7277:      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   
*:           4059:C[CH](O)CN(C)C[CH](C)O                                                                                                                                                                                              :      5.4566:      9.8180:      9.8790:     -0.0610:      0.0000:    YES   
*:           4069:CC(C)NCC(C)(C)N                                                                                                                                                                                                     :      3.1425:      8.1510:      7.3206:      0.8304:      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   
*:           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   
*:           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   
*:           4172:N#CCSC1=C2N=CNC2=NC=N1                                                                                                                                                                                              :      8.9158:     13.0300:     13.7032:     -0.6732:      0.0001:    YES   
*:           4174:NC1=CC=C(C=C1)C#N                                                                                                                                                                                                   :      4.3722:      7.7350:      8.6802:     -0.9452:      0.0001:    YES   
*:           4195:NC1=CC(=CC=C1C(O)=O)[N+]([O-])=O                                                                                                                                                                                    :      7.2872:     12.8210:     11.9027:      0.9183:      0.0001:    YES   
*:           4261:OC(=O)C=CC1=CC=CO1                                                                                                                                                                                                  :      2.9535:      7.8890:      7.1117:      0.7773:      0.0000:    YES   
*:           4330:CC1=CC(=C(O)C=C1)[N+]([O-])=O                                                                                                                                                                                       :      4.1896:      5.1120:      8.4782:     -3.3662:      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   
*:           4369:CN1N=NC2=C1C=CC=C2                                                                                                                                                                                                  :      4.4204:      5.5040:      8.7334:     -3.2294:      0.0000:    YES   
*:           4375:NC1=C2NN=CC2=CC=C1                                                                                                                                                                                                  :      5.2879:      9.8960:      9.6925:      0.2035:      0.0000:    YES   
*:           4408:NC(=O)CN1C=NC2=C1N=CN=C2S                                                                                                                                                                                           :      9.1316:     14.6140:     13.9418:      0.6722:      0.0001:    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   
*:           4482:COC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                           :      8.0283:     11.6540:     12.7221:     -1.0681:      0.0000:    YES   
*:           4508:CN1C=NC2=C(C=NN2C)C1=O                                                                                                                                                                                              :      7.0702:     10.9320:     11.6629:     -0.7309:      0.0001:    YES   
*:           4514:COC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                              :      6.1782:      8.6400:     10.6767:     -2.0367:      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   
*:           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   
*:           4594:CC=C[CH]1OC(=O)C=C1                                                                                                                                                                                                 :      1.5076:      4.0040:      5.5132:     -1.5092:      0.0000:    YES   
*:           4601:OC(=O)[CH]1CCC(=O)C1=C                                                                                                                                                                                              :      3.2840:      9.7500:      7.4771:      2.2729:      0.0000:    YES   
*:           4618:OC(=O)[CH]1CCC1(C(O)=O)C(O)=O                                                                                                                                                                                       :      8.3283:     16.5060:     13.0537:      3.4523:      0.0000:    YES   
*:           4640:NC1=C(CO)C=CC=C1                                                                                                                                                                                                    :      3.5674:     10.1150:      7.7904:      2.3246:      0.0000:    YES   
*:           4642:O=C1CCCC[CH]1C#N                                                                                                                                                                                                    :      1.6362:      7.6740:      5.6553:      2.0187:      0.0001:    YES   
*:           4660:CCOC(=O)N1C=CC=C1                                                                                                                                                                                                   :      3.1056:      4.7170:      7.2799:     -2.5629:      0.0000:    YES   
*:           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   
*:           4684:N[CH]([CH](O)C1=CC=CO1)C(O)=O                                                                                                                                                                                       :      7.9945:     14.3570:     12.6847:      1.6723:      0.0000:    YES   
*:           4708:CN(CC1=CC=NC=C1)N=O                                                                                                                                                                                                 :      5.6083:      9.6640:     10.0467:     -0.3827:      0.0000:    YES   
*:           4732:CC1=C(SC=C1)C=NNC(N)=S                                                                                                                                                                                              :      5.2314:      7.6900:      9.6300:     -1.9400:      0.0001:    YES   
*:           4753:CCN1C=NC2=C1N=C(N)N=C2O                                                                                                                                                                                             :      8.9051:     12.1340:     13.6914:     -1.5574:      0.0001:    YES   
*:           4797:CCOC(CC)=C(C#N)C#N                                                                                                                                                                                                  :      4.1627:      7.1040:      8.4485:     -1.3445:      0.0001:    YES   
*:           4801:NC(=O)CC1=CC=C(N)C=C1                                                                                                                                                                                               :      5.3017:     12.4960:      9.7077:      2.7883:      0.0000:    YES   
*:           4813:COC(=O)C1=CC=C(NN)C=C1                                                                                                                                                                                              :      5.7505:     10.2910:     10.2039:      0.0871:      0.0000:    YES   
*:           4840:COC(=O)NN=C(C)C1=CC=CO1                                                                                                                                                                                             :      5.1309:      7.9470:      9.5188:     -1.5718:      0.0000:    YES   
*:           4850:CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                      :      6.3160:     12.3150:     10.8291:      1.4859:      0.0001:    YES   
*:           4853:CCOC(=O)C1=NC(=NC(=C1)O)SC                                                                                                                                                                                          :      7.8823:     11.5300:     12.5606:     -1.0306:      0.0000:    YES   
*:           4880:NC(=N)NC(=O)C1=CC=C(N)C=C1                                                                                                                                                                                          :      8.9724:     17.2760:     13.7658:      3.5102:      0.0000:    YES   
*:           4896:OC[CH](O)CSC1=C2N=CNC2=NC=N1                                                                                                                                                                                        :     10.0167:     15.2750:     14.9203:      0.3547:      0.0001:    YES   
*:           4931:CC1=C(C)C=C(O)C=C1                                                                                                                                                                                                  :      2.4573:      6.1660:      6.5631:     -0.3971:      0.0000:    YES   
*:           4946:CCCC(=O)C1=CC=CS1                                                                                                                                                                                                   :      1.8845:      5.0270:      5.9299:     -0.9029:      0.0000:    YES   
*:           4956:COC1=CC(=CC=C1)OC                                                                                                                                                                                                   :      2.7285:      4.7240:      6.8630:     -2.1390:      0.0000:    YES   
*:           4972:CCCOC(=O)C1=CC=CO1                                                                                                                                                                                                  :      2.3555:      4.2150:      6.4506:     -2.2356:      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   
*:           5014:N#C[CH]1C[CH]2CC[CH]1C2                                                                                                                                                                                             :      1.2731:      4.4880:      5.2540:     -0.7660:      0.0001:    YES   
*:           5018:NC1=C(CCO)C=CC=C1                                                                                                                                                                                                   :      3.4214:      9.9910:      7.6290:      2.3620:      0.0000:    YES   
*:           5028:CC(=O)C[N+]1=CC=CC=C1                                                                                                                                                                                               :      7.8170:     12.9960:     12.4884:      0.5076:      0.0000:    YES   
*:           5044:COC1=CC(=C(OC)C=C1)N                                                                                                                                                                                                :      4.1852:      8.1770:      8.4733:     -0.2963:      0.0000:    YES   
*:           5057:CCOC(=O)C1=CNC=C1C                                                                                                                                                                                                  :      4.9267:      7.0680:      9.2931:     -2.2251:      0.0000:    YES   
*:           5070:CCOC(=O)NCC1=CC=CS1                                                                                                                                                                                                 :      5.0223:      8.2960:      9.3988:     -1.1028:      0.0000:    YES   
*:           5091:CCOC(=O)[CH]1CN(C)C(=O)C1=O                                                                                                                                                                                         :      5.6078:     12.5240:     10.0461:      2.4779:      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   
*:           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   
*:           5142:CCNC1=C2N(C)C=NC2=NC=N1                                                                                                                                                                                             :      8.3548:     11.3610:     13.0830:     -1.7220:      0.0001:    YES   
*:           5179:CC1=C(C)C=C(N)C(=C1)N                                                                                                                                                                                               :      4.1529:      9.0870:      8.4377:      0.6493:      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   
*:           5255:CNC1=NC(=C2C=NN(C)C2=N1)NC                                                                                                                                                                                          :     11.1947:     11.0510:     16.2226:     -5.1716:      0.0001:    YES   
*:           5285:CC1(C)CC(=CC(=C1)O)O                                                                                                                                                                                                :      4.3820:      4.9030:      8.6909:     -3.7879:      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   
*:           5309:CCOC(=O)[CH]1CCC(=O)C1                                                                                                                                                                                              :      2.0155:      6.9140:      6.0747:      0.8393:      0.0000:    YES   
*:           5323:CCOC=C(C(C)=O)C(C)=O                                                                                                                                                                                                :      1.4729:      8.8660:      5.4748:      3.3912:      0.0000:    YES   
*:           5333:CC(C)CC(=CC(O)=O)C(O)=O                                                                                                                                                                                             :      5.9919:     11.3050:     10.4707:      0.8343:      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   
*:           5390:CC(=O)CC[CH](NC(C)=O)C(O)=O                                                                                                                                                                                         :      6.8166:     14.3650:     11.3825:      2.9825:      0.0000:    YES   
*:           5408:CCCCSC1=CC(=NC(=N1)N)O                                                                                                                                                                                              :      6.9964:      8.9960:     11.5812:     -2.5852:      0.0000:    YES   
*:           5412:NCCNS(=O)(=O)C1=CC=C(N)C=C1                                                                                                                                                                                         :      7.2985:     13.3500:     11.9152:      1.4348:      0.0001:    YES   
*:           5431:CNC1(CCCCC1)C#N                                                                                                                                                                                                     :      4.2606:      7.9030:      8.5567:     -0.6537:      0.0001:    YES   
*:           5441:CC1(C)NC(=O)C(C)(C)NC1=O                                                                                                                                                                                            :      6.4951:      8.2730:     11.0271:     -2.7541:      0.0000:    YES   
*:           5517:CC(C)CCOC(=O)C=C                                                                                                                                                                                                    :      1.0114:      3.5420:      4.9647:     -1.4227:      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   
*:           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   
*:           5680:CCCCCCCSC#N                                                                                                                                                                                                         :      1.8405:      3.6200:      5.8813:     -2.2613:      0.0001:    YES   
*:           5724:CCC(CC)C(=O)NC(=O)NC                                                                                                                                                                                                :      6.5004:      9.1330:     11.0329:     -1.8999:      0.0000:    YES   
*:           5745:OCCNC(=O)OCCOC(=O)NCCO                                                                                                                                                                                              :     10.6062:     15.2940:     15.5720:     -0.2780:      0.0000:    YES   
*:           5754:C1CN(CCO1)N=NN2CCOCC2                                                                                                                                                                                               :      6.8467:     12.0360:     11.4158:      0.6202:      0.0000:    YES   
*:           5760:CC(C)C(C)(C)C(C)=O                                                                                                                                                                                                  :     -0.6046:      3.6900:      3.1781:      0.5119:      0.0000:    YES   
*:           5772:C[CH]1CCCC[CH]1CO                                                                                                                                                                                                   :     -0.1776:      5.0640:      3.6501:      1.4139:      0.0000:    YES   
*:           5788:CSC(=S)O[CH](C)CC(C)C                                                                                                                                                                                               :      1.1728:      4.6140:      5.1430:     -0.5290:      0.0000:    YES   
*:           5800:CCC[CH]1OCC[CH](C)O1                                                                                                                                                                                                :      1.0645:      4.0360:      5.0233:     -0.9873:      0.0000:    YES   
*:           5812:C[CH](O)CC[CH]1CCCO1                                                                                                                                                                                                :      1.8830:      8.0190:      5.9282:      2.0908:      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   
*:           5834:CCOCCOCOCC=C                                                                                                                                                                                                        :      0.9868:      5.8630:      4.9375:      0.9255:      0.0000:    YES   
*:           5913:CC[CH](C)CC[CH](N)C(O)=O                                                                                                                                                                                            :      3.7269:      8.2110:      7.9667:      0.2443:      0.0000:    YES   
*:           5918:CCCCCCCOC(N)=O                                                                                                                                                                                                      :      2.1702:      6.6640:      6.2458:      0.4182:      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   
*:           5988:CCCCOCCCC                                                                                                                                                                                                           :     -0.4731:      2.3260:      3.3235:     -0.9975:      0.0000:    YES   
*:           5997:CCCCSCCCCO                                                                                                                                                                                                          :      0.7438:      6.8040:      4.6687:      2.1353:      0.0000:    YES   
*:           6009:CCOC(C)(OCC)OCC                                                                                                                                                                                                     :      2.7134:      5.7350:      6.8462:     -1.1112:      0.0000:    YES   
*:           6021:OCCOCCOCCOCCO                                                                                                                                                                                                       :      2.2336:     12.3090:      6.3159:      5.9931:      0.0000:    YES   
*:           6041:CCN(CC)C(C)(C)CO                                                                                                                                                                                                    :      2.2444:      8.2590:      6.3277:      1.9313:      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   
*:           6058:CCCCN(N)CCCC                                                                                                                                                                                                        :      3.6074:      6.4200:      7.8346:     -1.4146:      0.0000:    YES   
*:           6074:ON(O)NC(=N)NCCCCCCNC(=N)NN(O)O                                                                                                                                                                                      :     22.9436:     34.3820:     29.2114:      5.1706:      0.0001:    YES   
*:           6118:[O-][N+](=O)C1=CC2=C(C=C1)N=CC=N2                                                                                                                                                                                   :      4.3432:      8.9510:      8.6480:      0.3030:      0.0001:    YES   
*:           6144:ON=C1C(=O)NC2=C1C=CC=C2                                                                                                                                                                                             :      6.4361:     11.5670:     10.9619:      0.6051:      0.0001:    YES   
*:           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   
*:           6216:N#CCC1=CC=CC=C1                                                                                                                                                                                                     :      1.8937:      5.6070:      5.9400:     -0.3330:      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   
*:           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   
*:           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   
*:           6357:O=C1N[CH](CC2=CC=CO2)C(=O)N1                                                                                                                                                                                        :      5.8601:      9.7750:     10.3251:     -0.5501:      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   
*:           6415:NC(=S)NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                              :      7.8124:     14.7770:     12.4834:      2.2936:      0.0001:    YES   
*:           6508:O=C1OC(=O)[CH]2CC=CC[CH]12                                                                                                                                                                                          :      2.0987:      4.7240:      6.1667:     -1.4427:      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   
*:           6534:C1CN1C2=CC=CC=C2                                                                                                                                                                                                    :      2.5643:      4.4230:      6.6814:     -2.2584:      0.0000:    YES   
*:           6546:CC(=NO)C1=CC=CC=C1                                                                                                                                                                                                  :      2.9074:      6.3240:      7.0607:     -0.7367:      0.0001:    YES   
*:           6597:CCOC(=O)C1=CC=CC=N1                                                                                                                                                                                                 :      2.1378:      7.2200:      6.2099:      1.0101:      0.0000:    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   
*:           6647:CCCC(=O)C1=CC=C(O1)[N+]([O-])=O                                                                                                                                                                                     :      4.1809:      7.1670:      8.4686:     -1.3016:      0.0000:    YES   
*:           6676:C[CH](N=[N+]=[N-])C1=CC=CC=C1                                                                                                                                                                                       :      1.0807:      4.7210:      5.0413:     -0.3203:      0.0001:    YES   
*:           6683:OCCN1N=NC2=C1C=CC=C2                                                                                                                                                                                                :      5.0374:      9.8180:      9.4155:      0.4025:      0.0000:    YES   
*:           6745:CC(=O)C=NNC1=CC=CC=C1                                                                                                                                                                                               :      4.3509:      7.1650:      8.6566:     -1.4916:      0.0000:    YES   
*:           6750:O=C(NC1=CC=CC=C1)N2CC2                                                                                                                                                                                              :      5.4322:      9.3690:      9.8520:     -0.4830:      0.0000:    YES   
*:           6760:COCC1=C(C#N)C(=NC(=C1)C)O                                                                                                                                                                                           :      6.4329:     12.9960:     10.9583:      2.0377:      0.0001:    YES   
*:           6785:OCCN=CC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.5518:     10.1250:      7.7731:      2.3519:      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   
*:           6819:CCOC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                                  :      5.7300:      9.9430:     10.1812:     -0.2382:      0.0001:    YES   
*:           6863:C=CCOC1=CC=CC=C1                                                                                                                                                                                                    :      0.7574:      3.3790:      4.6838:     -1.3048:      0.0000:    YES   
*:           6888:CCOC(=O)C1=CC=CC=C1                                                                                                                                                                                                 :      1.7419:      4.3360:      5.7722:     -1.4362:      0.0000:    YES   
*:           6913:O[CH](CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                           :      4.9414:      8.0380:      9.3093:     -1.2713:      0.0000:    YES   
*:           6946:CC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                              :      5.1988:      7.7330:      9.5939:     -1.8609:      0.0000:    YES   
*:           6961:COC1=C(O)C=CC(=C1)CC(O)=O                                                                                                                                                                                           :      6.5008:     12.5650:     11.0334:      1.5316:      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   
*:           7028:CCOC(=O)NC1=CC=CC=C1                                                                                                                                                                                                :      4.2893:      7.5380:      8.5885:     -1.0505:      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   
*:           7062:OCC(=O)NCC1=CC=CC=C1                                                                                                                                                                                                :      4.4620:      9.5100:      8.7794:      0.7306:      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   
*:           7089:OC[CH](NC1=CC=CC=C1)C(O)=O                                                                                                                                                                                          :      6.5138:     13.5210:     11.0477:      2.4733:      0.0000:    YES   
*:           7103:COC1=CC=CC(=C1OC)C(N)=O                                                                                                                                                                                             :      4.3021:     11.1110:      8.6026:      2.5084:      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   
*:           7127:CCC(=S)NC1=CC=CC=C1                                                                                                                                                                                                 :      1.3421:      5.3260:      5.3302:     -0.0042:      0.0000:    YES   
*:           7149:NC1=NC2=C(C[CH](CC2)C(O)=O)C(=N1)O                                                                                                                                                                                  :      9.8369:     14.5720:     14.7215:     -0.1495:      0.0001:    YES   
*:           7207:CCOC1=C(NC(N)=S)C=CC=C1                                                                                                                                                                                             :      4.0558:      8.1650:      8.3304:     -0.1654:      0.0000:    YES   
*:           7211:COC1=C(NC(C)=O)C=CC(=C1)N                                                                                                                                                                                           :      6.2850:     12.8890:     10.7947:      2.0943:      0.0000:    YES   
*:           7226:CCOC(=O)C1=CNC(=C1C)C=NO                                                                                                                                                                                            :      6.8519:     11.2460:     11.4215:     -0.1755:      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   
*:           7252:COC1=NC=NC2=C1C=NN2C(C)C                                                                                                                                                                                            :      6.4140:      8.4020:     10.9374:     -2.5354:      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   
*:           7267:CCCCS(=O)(=O)C1=C2N=CNC2=NC=N1                                                                                                                                                                                      :      8.9445:     11.3780:     13.7349:     -2.3569:      0.0001:    YES   
*:           7271:COC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                    :     10.5691:     11.6740:     15.5310:     -3.8570:      0.0001:    YES   
*:           7308:C[CH](CO)C1=CC=CC=C1                                                                                                                                                                                                :      1.2565:      6.4170:      5.2356:      1.1814:      0.0000:    YES   
*:           7322:CC1=C(C)C=C(O)C(=C1)C                                                                                                                                                                                               :      2.8502:      6.1230:      6.9975:     -0.8745:      0.0000:    YES   
*:           7331:C[CH](O)COC1=CC=CC=C1                                                                                                                                                                                               :      2.8218:      7.6880:      6.9661:      0.7219:      0.0000:    YES   
*:           7338:CC1=C(CC=C)C(=O)C[CH]1O                                                                                                                                                                                             :      2.0003:      8.6720:      6.0579:      2.6141:      0.0000:    YES   
*:           7350:COC1=C(O)C(=CC(=C1)C)OC                                                                                                                                                                                             :      5.0930:      8.6660:      9.4770:     -0.8110:      0.0000:    YES   
*:           7397:CNC1=C(C)C=CC=C1C                                                                                                                                                                                                   :      3.1474:      5.2930:      7.3260:     -2.0330:      0.0000:    YES   
*:           7448:CNS(=O)(=O)C1=C(C)C=CC(=C1)C                                                                                                                                                                                        :      3.6289:      5.9470:      7.8584:     -1.9114:      0.0001:    YES   
*:           7453:COC1=C(OC)C(=CC(=C1)N)OC                                                                                                                                                                                            :      6.2999:      9.4050:     10.8112:     -1.4062:      0.0000:    YES   
*:           7479:OC1=NC(=C(CN2CCOCC2)C=N1)O                                                                                                                                                                                          :      7.7711:     18.9280:     12.4377:      6.4903:      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   
*:           7558:C[CH]1CCCC[C]12NC(=O)NC2=O                                                                                                                                                                                          :      5.9459:      8.4210:     10.4199:     -1.9989:      0.0001:    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   
*:           7578:NC(=O)CC[CH](NC(=O)OCC=C)C(O)=O                                                                                                                                                                                     :     10.3958:     14.1440:     15.3394:     -1.1954:      0.0000:    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   
*:           7612:C[CH]1C[CH](C)C(=O)C=C1C                                                                                                                                                                                            :      0.3978:      4.1790:      4.2863:     -0.1073:      0.0000:    YES   
*:           7620:COC(=O)[CH]1CCC(=CC1)C                                                                                                                                                                                              :      1.4240:      3.3580:      5.4208:     -2.0628:      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   
*:           7681:CCC(CC)(SCC#C)C(N)=O                                                                                                                                                                                                :      2.4261:     10.0920:      6.5287:      3.5633:      0.0001:    YES   
*:           7703:CN(C)CCNC1=CC=CC=N1                                                                                                                                                                                                 :      5.5396:     11.4440:      9.9707:      1.4733:      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   
*:           7743:NC(=O)[CH](N1CCCCCC1)C(O)=O                                                                                                                                                                                         :      7.0336:     14.9470:     11.6223:      3.3247:      0.0000:    YES   
*:           7792:OC(=O)CC1CCCCCC1                                                                                                                                                                                                    :      0.8114:      5.7570:      4.7435:      1.0135:      0.0000:    YES   
*:           7819:COC[C]1(C)COC(=O)[CH](C)C1                                                                                                                                                                                          :      0.9931:      5.4280:      4.9444:      0.4836:      0.0000:    YES   
*:           7826:CCOC(=O)CCCC(=O)OCC                                                                                                                                                                                                 :      3.4737:      5.8860:      7.6868:     -1.8008:      0.0000:    YES   
*:           7842:OCC1(CO)CCC(CO)(CO)C1=O                                                                                                                                                                                             :      5.4496:     12.6700:      9.8712:      2.7988:      0.0000:    YES   
*:           7854:C[CH](N)CC1=CCCCC1                                                                                                                                                                                                  :      1.3145:      4.4750:      5.2997:     -0.8247:      0.0000:    YES   
*:           7873:CCC[CH]1SCC(C)(C)NC1=O                                                                                                                                                                                              :      3.2191:      9.3220:      7.4053:      1.9167:      0.0000:    YES   
*:           7879:CCOC(=O)C1(N)CCCCC1                                                                                                                                                                                                 :      2.8674:      6.0610:      7.0165:     -0.9555:      0.0000:    YES   
*:           7894:CN1CC[C](C)(O)[CH](C1)C(C)=O                                                                                                                                                                                        :      4.0517:     11.9100:      8.3258:      3.5842:      0.0001:    YES   
*:           7895:CCCOC(=O)N1CCCCC1                                                                                                                                                                                                   :      2.2550:      6.4600:      6.3395:      0.1205:      0.0000:    YES   
*:           7908:CCCCOCCOCCSC#N                                                                                                                                                                                                      :      2.8751:      7.6060:      7.0251:      0.5809:      0.0001:    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   
*:           7977:CCC(=O)CCCC(C)C                                                                                                                                                                                                     :     -0.0042:      3.5670:      3.8419:     -0.2749:      0.0000:    YES   
*:           7987:CC(C)C1CCC(O)CC1                                                                                                                                                                                                    :      1.2080:      4.9390:      5.1820:     -0.2430:      0.0000:    YES   
*:           7993:CC1(CCO)CCCCC1                                                                                                                                                                                                      :      0.3967:      4.9390:      4.2851:      0.6539:      0.0000:    YES   
*:           8014:CCCCCC[CH](C)OC=O                                                                                                                                                                                                   :      0.5920:      2.7590:      4.5010:     -1.7420:      0.0000:    YES   
*:           8032:CCC[CH](C)C(=O)OCCOC                                                                                                                                                                                                :      2.0133:      5.0730:      6.0722:     -0.9992:      0.0000:    YES   
*:           8061:CCCCCCCCC(N)=O                                                                                                                                                                                                      :      1.4339:      7.0900:      5.4317:      1.6583:      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   
*:           8117:CC(C)(C)CC(C)(C)C                                                                                                                                                                                                   :     -1.0979:     -0.6020:      2.6328:     -3.2348:      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   
*:           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   
*:           8153:CCC(OC(C)C)OC(C)C                                                                                                                                                                                                   :      1.7458:      3.5580:      5.7765:     -2.2185:      0.0000:    YES   
*:           8157:COC[C](C)(CO)C[CH](C)CO                                                                                                                                                                                             :      1.3096:      8.0770:      5.2943:      2.7827:      0.0000:    YES   
*:           8190:CCN(CC)CCC[CH](C)N                                                                                                                                                                                                  :      2.5979:      7.6860:      6.7186:      0.9674:      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   
*:           8211:N#CC(C#N)C1=CC=CC=C1                                                                                                                                                                                                :      4.2158:      8.9910:      8.5072:      0.4838:      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   
*:           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   
*:           8278:OC(=O)C1=CC2=CC=CC=C2N1                                                                                                                                                                                             :      4.2038:     10.7500:      8.4939:      2.2561:      0.0000:    YES   
*:           8287:OC(=O)CSC1=NC2=CC=CC=C2S1                                                                                                                                                                                           :      5.4891:     13.0910:      9.9149:      3.1761:      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   
*:           8341:N=C1NC(=O)[CH](O1)C2=CC=CC=C2                                                                                                                                                                                       :      5.9131:     11.7850:     10.3836:      1.4014:      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   
*:           8393:O=C1CCC2=C1C=CC=C2                                                                                                                                                                                                  :      0.8692:      5.3210:      4.8074:      0.5136:      0.0000:    YES   
*:           8413:O=C1OCCC1=CC2=CC=CO2                                                                                                                                                                                                :      2.7082:      5.5450:      6.8405:     -1.2955:      0.0000:    YES   
*:           8418:OC(=O)C=CC1=C(O)C=CC=C1                                                                                                                                                                                             :      4.6758:     11.8700:      9.0157:      2.8543:      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   
*:           8460:C=CC(=O)NC1=CC=CC=C1                                                                                                                                                                                                :      3.9783:      8.4880:      8.2446:      0.2434:      0.0000:    YES   
*:           8465:CC1=C(O)C=CC(=C1C)SC#N                                                                                                                                                                                              :      5.1877:      8.9550:      9.5817:     -0.6267:      0.0001:    YES   
*:           8485:NC1=CC=CC(=C1)C=CC(O)=O                                                                                                                                                                                             :      5.5885:     11.3400:     10.0248:      1.3152:      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   
*:           8550:CCN1C(=CC(=O)C=C1C(O)=O)C(O)=O                                                                                                                                                                                      :      9.8284:     15.9390:     14.7121:      1.2269:      0.0000:    YES   
*:           8563:CC(=O)NC1=CC2=C(NC(=N)S2)C=C1                                                                                                                                                                                       :      7.8960:     14.8570:     12.5758:      2.2812:      0.0001:    YES   
*:           8601:CC1=NC2=C(N)C=CC=C2C=C1                                                                                                                                                                                             :      4.5600:      9.5720:      8.8877:      0.6843:      0.0000:    YES   
*:           8627:COC1=CC2=NC=CN=C2C=C1OC                                                                                                                                                                                             :      5.3597:      9.0010:      9.7718:     -0.7708:      0.0000:    YES   
*:           8631:OC1=C2CC3=CC=CC=C3C[N+]2=NO1                                                                                                                                                                                        :     11.3338:     14.7770:     16.3764:     -1.5994:      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   
*:           8708:CC(=O)C=CC1=CC=CC=C1                                                                                                                                                                                                :      1.2848:      5.9320:      5.2669:      0.6651:      0.0000:    YES   
*:           8745:CCOC(=O)C(=O)C1=CC=CC=C1                                                                                                                                                                                            :      2.8596:      6.7380:      7.0079:     -0.2699:      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   
*:           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   
*:           8854:CC(=O)C1=CC(=C(C=C1)C(C)=O)N                                                                                                                                                                                        :      4.2649:     11.2000:      8.5615:      2.6385:      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   
*:           8940:CC(=O)C(=NNC1=CC=CC=C1)C(N)=O                                                                                                                                                                                       :      7.3872:     13.9830:     12.0133:      1.9697:      0.0000:    YES   
*:           8944:N[CH](CC1=CNC2=C1C=CC=N2)C(O)=O                                                                                                                                                                                     :      8.7246:     16.5870:     13.4918:      3.0952:      0.0001:    YES   
*:           8957:CC(C)=NNC1=NC2=CC=CC=C2S1                                                                                                                                                                                           :      5.5001:      9.2060:      9.9271:     -0.7211:      0.0001:    YES   
*:           9003:CN(C(=O)CSC(N)=O)C1=CC=CC=C1                                                                                                                                                                                        :      7.9843:      8.6760:     12.6734:     -3.9974:      0.0000:    YES   
*:           9008:CC(=O)NC1=CC=C(NCC(O)=O)C=C1                                                                                                                                                                                        :      9.8460:     15.1480:     14.7316:      0.4164:      0.0000:    YES   
*:           9019:[O-][N+](=O)C1=CC=C(C=C1)N2CCOCC2                                                                                                                                                                                   :      4.7173:      8.6350:      9.0616:     -0.4266:      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   
*:           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   
*:           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   
*:           9145:C[CH](OC(C)=O)C1=CC=CC=C1                                                                                                                                                                                           :      2.3742:      4.7260:      6.4713:     -1.7453:      0.0000:    YES   
*:           9182:CCCOC1=CC=C(C=O)C=C1                                                                                                                                                                                                :      1.5087:      5.8540:      5.5145:      0.3395:      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   
*:           9240:COC1=CC=C(CCC(O)=O)C=C1                                                                                                                                                                                             :      4.0777:      8.4600:      8.3546:      0.1054:      0.0000:    YES   
*:           9255:CCOC1=CC=C(OCC(O)=O)C=C1                                                                                                                                                                                            :      5.6431:      8.8790:     10.0851:     -1.2061:      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   
*:           9278:CCCOC(=O)[CH](C(O)=O)C1=CC=CS1                                                                                                                                                                                      :      5.9629:      9.9960:     10.4387:     -0.4427:      0.0001:    YES   
*:           9293:CN(C)C1=CC=C(C=C)C=C1                                                                                                                                                                                               :      2.4515:      4.3580:      6.5568:     -2.1988:      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   
*:           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   
*:           9401:OC(=O)CNCCC1=CC=CC=C1                                                                                                                                                                                               :      4.6815:      9.5770:      9.0221:      0.5549:      0.0000:    YES   
*:           9407:N[CH](CSCC1=CC=CC=C1)C(O)=O                                                                                                                                                                                         :      5.6165:     11.8890:     10.0558:      1.8332:      0.0000:    YES   
*:           9422:OCCNC(=O)COC1=CC=CC=C1                                                                                                                                                                                              :      5.2719:     13.4380:      9.6747:      3.7633:      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   
*:           9459:C1CCN(C1)N=NC2=CC=CC=C2                                                                                                                                                                                             :      5.1602:      6.3800:      9.5512:     -3.1712:      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   
*:           9506:ON(O)NC(=N)NN=CC=CC1=CC=CC=C1                                                                                                                                                                                       :     12.1373:     19.2100:     17.2646:      1.9454:      0.0001:    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   
*:           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   
*:           9583:CC(=O)NCCNS(=O)(=O)C1=CC=CC=C1                                                                                                                                                                                      :      6.8135:     12.3870:     11.3791:      1.0079:      0.0001:    YES   
*:           9595:CC1=CC(=C(CSC(N)=N)C=C1)C                                                                                                                                                                                           :      4.5717:      9.6230:      8.9006:      0.7224:      0.0000:    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   
*:           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   
*:           9692:C[CH]1CCO[C](C)(O1)C2=CC=CS2                                                                                                                                                                                        :      3.3552:      5.6400:      7.5558:     -1.9158:      0.0001:    YES   
*:           9710:CCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                                         :      3.0639:      5.8040:      7.2338:     -1.4298:      0.0000:    YES   
*:           9727:CC(C)C1=C(O)C=C(C)C(=C1)S(O)(=O)=O                                                                                                                                                                                  :      7.0888:     12.2500:     11.6834:      0.5666:      0.0000:    YES   
*:           9732:COC(=O)[CH]1CCC(=O)[CH](C1)C(=O)OC                                                                                                                                                                                  :      5.0389:      9.5380:      9.4172:      0.1208:      0.0000:    YES   
*:           9772:C[N+](C)(C)C(=O)C1=CC=CC=C1                                                                                                                                                                                         :      7.5807:     16.1140:     12.2272:      3.8868:      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   
*:           9806:C[N+](C)(C)C1=CC=C(C=O)C=C1                                                                                                                                                                                         :      7.4936:     15.7830:     12.1309:      3.6521:      0.0000:    YES   
*:           9824:O=C1CCC(=O)N1C2CCCCC2                                                                                                                                                                                               :      2.8487:      6.9960:      6.9959:      0.0001:      0.0000:    YES   
*:           9843:C[N+]1(C)CCSC2=C1C=CC=C2                                                                                                                                                                                            :      7.9007:     15.0700:     12.5809:      2.4891:      0.0000:    YES   
*:           9862:CC(C)CNC1=C2C=NN(C)C2=NC=N1                                                                                                                                                                                         :      7.7577:     11.1210:     12.4229:     -1.3019:      0.0001:    YES   
*:           9873:CN1N=CC2=C(N=CN=C12)N(CCO)CCO                                                                                                                                                                                       :      9.5620:     15.8070:     14.4176:      1.3894:      0.0001:    YES   
*:           9887:CC1(C)[CH]2CC[CH](C2)C1=C                                                                                                                                                                                           :      0.0514:      0.7930:      3.9034:     -3.1104:      0.0000:    YES   
*:           9892:C1C[CH]2[CH]3CC[CH](C3)[CH]2C1                                                                                                                                                                                      :     -0.1628:      0.8120:      3.6665:     -2.8545:      0.0001:    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   
*:           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   
*:           9957:CCCN(CCC)C1=C2N=NNC2=NC=N1                                                                                                                                                                                          :      8.0698:     11.4070:     12.7680:     -1.3610:      0.0001:    YES   
*:           9974:OC1CC2CC1C3CCCC23                                                                                                                                                                                                   :      1.4896:      5.5290:      5.4933:      0.0357:      0.0000:    YES   
*:          10008:CCOC(CC)=C(C(C)=O)C(C)=O                                                                                                                                                                                            :      1.2095:      8.5470:      5.1836:      3.3634:      0.0000:    YES   
*:          10032:CC1(C)OC(=O)C[CH]1CCCC(O)=O                                                                                                                                                                                         :      4.7831:      8.5020:      9.1344:     -0.6324:      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   
*:          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   
*:          10095:CN(C)CCNC1=NC=CC(=C1)C                                                                                                                                                                                              :      6.8636:     11.4010:     11.4345:     -0.0335:      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   
*:          10119:CCC[C]1(NC(=O)NC1=O)[CH](C)CC                                                                                                                                                                                       :      6.6669:      7.9430:     11.2169:     -3.2739:      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   
*:          10153:C[CH]1CC[CH]([CH](O)C1)C(C)=C                                                                                                                                                                                       :      1.6384:      4.8730:      5.6578:     -0.7848:      0.0000:    YES   
*:          10178:C[CH](CCC=C(C)C)CC=O                                                                                                                                                                                                :     -0.8986:      3.1680:      2.8531:      0.3149:      0.0000:    YES   
*:          10190:CC1CCC2(CC1)OC[CH](C)O2                                                                                                                                                                                             :      2.6094:      4.1460:      6.7312:     -2.5852:      0.0000:    YES   
*:          10219:CC(C)C1CCC(CC1)C(O)=O                                                                                                                                                                                               :      2.0338:      5.6330:      6.0949:     -0.4619:      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   
*:          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   
*:          10267:CC1(C)OC[CH](CCCCOC=O)O1                                                                                                                                                                                            :      3.6013:      6.4000:      7.8279:     -1.4279:      0.0000:    YES   
*:          10285:C1CS[CH](C1)CC[CH]2CCCS2                                                                                                                                                                                            :      0.1235:      4.9280:      3.9831:      0.9449:      0.0001:    YES   
*:          10288:CCCCN[CH](CCC)C#C                                                                                                                                                                                                   :      1.4072:      4.7010:      5.4022:     -0.7012:      0.0001:    YES   
*:          10310:CCOC(=O)C=C(C)N(CC)CC                                                                                                                                                                                               :      2.8428:      6.4550:      6.9893:     -0.5343:      0.0000:    YES   
*:          10358:CCN(CC)C(=O)C1CCNCC1                                                                                                                                                                                                :      5.3042:     10.6560:      9.7105:      0.9455:      0.0000:    YES   
*:          10379:CCCCCC[C](C)(NC(N)=O)C(O)=O                                                                                                                                                                                         :      7.4364:     12.0630:     12.0676:     -0.0046:      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   
*:          10464:CCCCC(C)(C)SCCC(O)=O                                                                                                                                                                                                :      2.2266:      7.3720:      6.3081:      1.0639:      0.0000:    YES   
*:          10474:CCC(CC)C(=O)O[CH](C)COC                                                                                                                                                                                             :      2.7838:      4.9510:      6.9241:     -1.9731:      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   
*:          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   
*:          10576:CCSC(SCC)[CH](O)[CH](O)[CH](O)[CH](C)O                                                                                                                                                                              :      9.4180:     12.9630:     14.2584:     -1.2954:      0.0001:    YES   
*:          10582:CCC(CC)SC(CC)CC                                                                                                                                                                                                     :     -0.9479:      2.1200:      2.7985:     -0.6785:      0.0000:    YES   
*:          10613:ON1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(O)C3=O                                                                                                                                                                             :     13.2702:     22.3090:     18.5171:      3.7919:      0.0001:    YES   
*:          10625:[O-][N+](=O)C1=C2C(=CC=C1)C=CC=C2[N+]([O-])=O                                                                                                                                                                       :      4.3712:      8.0870:      8.6791:     -0.5921:      0.0001:    YES   
*:          10663:OC(=O)C(=CC1=CC=CC=C1)C#N                                                                                                                                                                                           :      4.4466:     10.5410:      8.7624:      1.7786:      0.0001:    YES   
*:          10665:OC(=O)C1=NC2=C(C=CC=C2)C=C1                                                                                                                                                                                         :      4.2612:     10.8570:      8.5574:      2.2996:      0.0000:    YES   
*:          10687:OC1=NC2=C(C=C1)C=C3OCOC3=C2                                                                                                                                                                                         :      5.2536:     13.0800:      9.6546:      3.4254:      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   
*:          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   
*:          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   
*:          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   
*:          10837:OC1=C2C=CC=CC2=CC(=C1)S(O)(=O)=O                                                                                                                                                                                    :      7.0008:     13.5920:     11.5861:      2.0059:      0.0001:    YES   
*:          10881:NC1=CC2=C(C=C1)C=CC(=C2)O                                                                                                                                                                                           :      5.2111:     10.7140:      9.6076:      1.1064:      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   
*:          10921:NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O                                                                                                                                                                                    :      8.0313:     13.0610:     12.7253:      0.3357:      0.0001:    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   
*:          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   
*:          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   
*:          10999:CN1C=CC(=S)C2=C1C=CC=C2                                                                                                                                                                                             :      1.4583:      4.2580:      5.4587:     -1.2007:      0.0001:    YES   
*:          11014:NC1=CC=C(C=C1)N2NC(=O)C=CC2=O                                                                                                                                                                                       :      8.6112:     13.3180:     13.3665:     -0.0485:      0.0001:    YES   
*:          11019:CC1=NN(C(=O)C1)C2=CC(=CC=C2)[N+]([O-])=O                                                                                                                                                                            :      6.1203:      9.4490:     10.6127:     -1.1637:      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   
*:          11037:N#CCCN1C=CC2=C1C=CC=C2                                                                                                                                                                                              :      4.2653:      7.9830:      8.5619:     -0.5789:      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   
*:          11056:NNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                         :      7.5585:     11.2240:     12.2026:     -0.9786:      0.0000:    YES   
*:          11109:NC1=NC2=C(N=CN2)C(=N1)SCC3=CC=NC=C3                                                                                                                                                                                 :     10.6329:     13.5260:     15.6015:     -2.0755:      0.0001:    YES   
*:          11124:CC1=CC=C(C=C1)C(=O)OCC#C                                                                                                                                                                                            :      3.2887:      5.0780:      7.4822:     -2.4042:      0.0001:    YES   
*:          11155:CC(=O)OC[C]12O[CH](C=C1)[CH]3[CH]2C(=O)OC3=O                                                                                                                                                                        :      8.1192:     10.5330:     12.8226:     -2.2896:      0.0001:    YES   
*:          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   
*:          11190:CC1=CC=CC2=C1NC=C2CC(O)=O                                                                                                                                                                                           :      6.2191:     11.0960:     10.7219:      0.3741:      0.0000:    YES   
*:          11211:COC1=CC2=C(C=C1OC)C(=CO)C(=O)N2                                                                                                                                                                                     :      6.4456:     15.1730:     10.9723:      4.2007:      0.0000:    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   
*:          11226:CC(C=CC1=CC=CO1)=NNC(=O)CC#N                                                                                                                                                                                        :      7.2045:     12.0150:     11.8113:      0.2037:      0.0001:    YES   
*:          11248:CC(=O)C1=CC=C(NC2=NC(=NC=N2)N)C=C1                                                                                                                                                                                  :      9.8239:     12.2690:     14.7071:     -2.4381:      0.0001:    YES   
*:          11252:NC(=O)C1=CC=C(C=C1)N=NC2=C(N)N=C(N)N=C2O                                                                                                                                                                            :     14.1378:     21.8210:     19.4763:      2.3447:      0.0001:    YES   
*:          11263:O[CH]1CCN2CC3=CC=CC=C3N=C12                                                                                                                                                                                         :      4.6330:     11.2010:      8.9685:      2.2325:      0.0001:    YES   
*:          11265:CCCC1=NC2=C(C=CC=C2)N=C1O                                                                                                                                                                                           :      4.2283:     10.2390:      8.5211:      1.7179:      0.0000:    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   
*:          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   
*:          11357:OC1=CC2=C(CCCCC2=O)C=C1                                                                                                                                                                                             :      2.4075:      9.0580:      6.5080:      2.5500:      0.0000:    YES   
*:          11372:CC1=CC(=C2CCC(=O)C2=C1O)C                                                                                                                                                                                           :      3.9703:      6.1180:      8.2358:     -2.1178:      0.0000:    YES   
*:          11375:CCOC(=O)C=C(S)C1=CC=CC=C1                                                                                                                                                                                           :      1.6755:      6.1850:      5.6988:      0.4862:      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   
*:          11406:COC1=CC=C2C(=O)CCC2=C1OC                                                                                                                                                                                            :      3.5570:      7.7770:      7.7789:     -0.0019:      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   
*:          11442:O=C1CCCN1CC2=CC=CC=C2                                                                                                                                                                                               :      2.5590:      8.5930:      6.6756:      1.9174:      0.0000:    YES   
*:          11459:CC1(C)O[CH](NC1=O)C2=CC=CC=C2                                                                                                                                                                                       :      6.5827:      8.7170:     11.1239:     -2.4069:      0.0000:    YES   
*:          11466:N[C]1(CCCC2=C1C=CC=C2)C(O)=O                                                                                                                                                                                        :      4.2864:     10.1090:      8.5853:      1.5237:      0.0001:    YES   
*:          11470:CCOC(=O)C=CC1=CC=CC(=C1)N                                                                                                                                                                                           :      3.7832:      8.7120:      8.0289:      0.6831:      0.0000:    YES   
*:          11492:OC1=C(C=CC=C1)C(=O)N2CCOCC2                                                                                                                                                                                         :      4.7771:     11.0190:      9.1277:      1.8913:      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   
*:          11531:CCCCOC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                                 :      2.9776:      6.4950:      7.1384:     -0.6434:      0.0000:    YES   
*:          11553:CN(CCC#N)C(=O)NC1=CC=CC=C1                                                                                                                                                                                          :      8.4225:     12.2720:     13.1578:     -0.8858:      0.0001:    YES   
*:          11579:NC1=C2N=CN([CH]3CCCC=C3)C2=NC=N1                                                                                                                                                                                    :      8.3836:     11.6220:     13.1148:     -1.4928:      0.0001:    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   
*:          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   
*:          11611:S=C(CC1=CN=CC=C1)N2CCOCC2                                                                                                                                                                                           :      2.8757:     10.6480:      7.0257:      3.6223:      0.0001:    YES   
*:          11617:[O-][N+](=O)C1=CC=C(C=C1)N2CCCCC2                                                                                                                                                                                   :      3.9809:      6.4570:      8.2475:     -1.7905:      0.0000:    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   
*:          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   
*:          11709:CC(=C)COC1=CC=C(C)C=C1                                                                                                                                                                                              :      0.4355:      3.1400:      4.3280:     -1.1880:      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   
*:          11779:CCC(=O)OCCOC1=CC=CC=C1                                                                                                                                                                                              :      3.0152:      5.8730:      7.1799:     -1.3069:      0.0000:    YES   
*:          11822:COC1=C(OC[CH]2CO2)C(=CC=C1)OC                                                                                                                                                                                       :      5.3807:      8.6160:      9.7951:     -1.1791:      0.0000:    YES   
*:          11833:CCC(=O)OC(OC(=O)CC)C1=CC=CO1                                                                                                                                                                                        :      5.6630:      7.2270:     10.1072:     -2.8802:      0.0000:    YES   
*:          11838:CCOC(=O)[CH]1C[CH](C(=O)OCC)C(=O)C1=O                                                                                                                                                                               :      5.3132:     11.9390:      9.7204:      2.2186:      0.0000:    YES   
*:          11860:CC(C)(C)C(=O)NC1=CC=CC=C1                                                                                                                                                                                           :      3.4627:      7.8420:      7.6747:      0.1673:      0.0000:    YES   
*:          11864:CC1=CC(=CC=C1)N2CC[CH](O)C2                                                                                                                                                                                         :      4.5907:      8.5700:      8.9217:     -0.3517:      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   
*:          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   
*:          11915:CC1=CC(=C(C)C=C1)C[CH](N)C(O)=O                                                                                                                                                                                     :      5.0633:      9.8330:      9.4441:      0.3889:      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   
*:          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   
*:          11948:COC(=O)C1=CC=C(O)C(=C1)CN(C)C                                                                                                                                                                                       :      6.9597:     11.7030:     11.5406:      0.1624:      0.0000:    YES   
*:          11968:CCOC(=O)C1=C(C)C(=C(O)N=C1O)CC                                                                                                                                                                                      :      6.8442:     11.8760:     11.4130:      0.4630:      0.0000:    YES   
*:          12010:OCCNC1=C2N=CN([CH]3CCCO3)C2=NC=N1                                                                                                                                                                                   :     10.4091:     18.7380:     15.3541:      3.3839:      0.0001:    YES   
*:          12040:CN(C)CC(=O)NC1=C(C)C=CC=C1                                                                                                                                                                                          :      5.8374:     10.1710:     10.3000:     -0.1290:      0.0000:    YES   
*:          12050:CCCNCCC1=C(C=CC=C1)[N+]([O-])=O                                                                                                                                                                                     :      3.9494:      7.9070:      8.2127:     -0.3057:      0.0000:    YES   
*:          12056:CC(C)(O)[CH](C(=O)NN)C1=CC=CC=C1                                                                                                                                                                                    :      7.3527:     15.4910:     11.9752:      3.5158:      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   
*:          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   
*:          12071:NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2                                                                                                                                                                                     :      6.7457:      9.1300:     11.3040:     -2.1740:      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   
*:          12092:CN(C)C(=S)SCNC1=C(C)C=CC=C1                                                                                                                                                                                         :      4.3706:      5.4660:      8.6783:     -3.2123:      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   
*:          12098:NNC(=O)CC(CC(=O)NN)C1=CC=CC=C1                                                                                                                                                                                      :      9.6056:     17.1750:     14.4659:      2.7091:      0.0000:    YES   
*:          12114:CCN(CC)C(=O)CSC1=NC(=NC2=C1N=CN2)N                                                                                                                                                                                  :     12.0297:     15.4390:     17.1457:     -1.7067:      0.0001:    YES   
*:          12150:CCC(=O)OC1(CCCCC1)C#C                                                                                                                                                                                               :      2.2907:      4.0350:      6.3790:     -2.3440:      0.0001:    YES   
*:          12179:CCOC(=O)[CH]1[CH](CC(C)C)OC(=O)C1=O                                                                                                                                                                                 :      4.0962:      8.5200:      8.3750:      0.1450:      0.0000:    YES   
*:          12185:CCCCCC1=NC(=CC=C1)C                                                                                                                                                                                                 :      1.3157:      4.5730:      5.3010:     -0.7280:      0.0000:    YES   
*:          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   
*:          12279:CCCCCCSC1=NC2=C(N)N=CN=C2N1                                                                                                                                                                                         :      8.2297:     14.0740:     12.9448:      1.1292:      0.0001:    YES   
*:          12298:CN(C)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                             :      5.1640:     10.6230:      9.5555:      1.0675:      0.0000:    YES   
*:          12332:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CS4                                                                                                                                                                                   :     15.0094:     10.2870:     20.4399:    -10.1529:      0.0002:    YES   
*:          12348:CC1(C)[CH]2CC[CH](CC(O)=O)[CH]1C2                                                                                                                                                                                   :      2.7292:      5.8660:      6.8637:     -0.9977:      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   
*:          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   
*:          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   
*:          12425:CCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                           :      5.7425:      7.8210:     10.1950:     -2.3740:      0.0000:    YES   
*:          12502:CCCCCCCOC(=O)CC(C)=O                                                                                                                                                                                                :      0.8140:      6.1900:      4.7464:      1.4436:      0.0000:    YES   
*:          12507:CCCCC(CC)(CC(O)=O)CC(O)=O                                                                                                                                                                                           :      5.3601:     10.4060:      9.7723:      0.6337:      0.0000:    YES   
*:          12555:CN(C)C[CH]1CCCCC12OCCO2                                                                                                                                                                                             :      3.3624:      7.5730:      7.5637:      0.0093:      0.0001:    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   
*:          12632:CCC(CC)OC(=O)C(CC)CC                                                                                                                                                                                                :      1.2106:      2.7720:      5.1849:     -2.4129:      0.0000:    YES   
*:          12644:CCCCCCCC(=O)OC(C)C                                                                                                                                                                                                  :      1.2691:      2.7720:      5.2495:     -2.4775:      0.0000:    YES   
*:          12659:CCCCC[C]1(C)O[CH](C)[CH](C)O1                                                                                                                                                                                       :      2.3222:      3.6680:      6.4137:     -2.7457:      0.0000:    YES   
*:          12672:CCCCCC[C]1(C)OC[CH](CO)O1                                                                                                                                                                                           :      2.9364:      8.1040:      7.0928:      1.0112:      0.0000:    YES   
*:          12737:CCCCCCCCCCCN                                                                                                                                                                                                        :      0.3791:      3.8890:      4.2656:     -0.3766:      0.0000:    YES   
*:          12769:CC1=C(C#N)C(=O)OC2=C1C=CC=C2                                                                                                                                                                                        :      5.9862:      7.6140:     10.4644:     -2.8504:      0.0001:    YES   
*:          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   
*:          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   
*:          12805:N1C=NC2=C(OC3=CC=CC=C3)N=CN=C12                                                                                                                                                                                     :      7.9440:     10.4020:     12.6288:     -2.2268:      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   
*:          12828:SC1=C2N=C(NC3=CC=CC=C3)SC2=NC=N1                                                                                                                                                                                    :      8.0375:     12.8270:     12.7322:      0.0948:      0.0001:    YES   
*:          12888:O=C[CH]1N=C(CC2=CC=CC=C2)OC1=O                                                                                                                                                                                      :      3.5758:      8.1210:      7.7997:      0.3213:      0.0000:    YES   
*:          12898:COC1=CC=C(C=C1)C=C2SC(=O)NC2=O                                                                                                                                                                                      :      6.4093:      8.2090:     10.9322:     -2.7232:      0.0001:    YES   
*:          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   
*:          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   
*:          12968:[O-][N+](=O)C1=CC=C(CC2=NC=CC=C2)C=C1                                                                                                                                                                               :      4.0425:      8.6060:      8.3157:      0.2903:      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   
*:          13004:S=C(NC1=CC=CC=C1)C2=CC=CC=N2                                                                                                                                                                                        :      2.8939:      9.5480:      7.0458:      2.5022:      0.0001:    YES   
*:          13009:C(N1C=NC2=C1N=CN=C2)C3=CC=CC=C3                                                                                                                                                                                     :      6.4976:      9.4660:     11.0298:     -1.5638:      0.0001:    YES   
*:          13041:CC1=CC=C(SC2=C3N=CNC3=NC=N2)C=C1                                                                                                                                                                                    :      7.5828:     10.3040:     12.2296:     -1.9256:      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   
*:          13054:CN1N=CC2=C1N=CN=C2NC3=CC=C(C=C3)[N+]([O-])=O                                                                                                                                                                        :      9.3209:     14.4950:     14.1511:      0.3439:      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   
*:          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   
*:          13165:CNC(=O)OC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                         :      6.7056:      8.5030:     11.2597:     -2.7567:      0.0000:    YES   
*:          13178:O=C(NC1=CC=CC=C1)OCC2=CC=CO2                                                                                                                                                                                        :      6.2414:      8.7540:     10.7465:     -1.9925:      0.0000:    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   
*:          13199:COC1=CC=C(C=C1OC)C=C2SC(=O)NC2=O                                                                                                                                                                                    :      6.9048:      9.4380:     11.4800:     -2.0420:      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   
*:          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   
*:          13242:C(NC1=C2C=NNC2=NC=N1)C3=CC=CC=C3                                                                                                                                                                                    :      9.6823:     13.9140:     14.5506:     -0.6366:      0.0001:    YES   
*:          13253:CC1=C(NC2=C3C=NNC3=NC=N2)C=CC=C1                                                                                                                                                                                    :      9.2707:     13.3770:     14.0956:     -0.7186:      0.0001:    YES   
*:          13288:OC1=CC2=C(C=C1)N=C3CCCCC3=N2                                                                                                                                                                                        :      3.7499:     10.5510:      7.9921:      2.5589:      0.0001:    YES   
*:          13318:CN(C)C(=S)SCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                :      6.2067:      7.7800:     10.7082:     -2.9282:      0.0001:    YES   
*:          13321:CCOC(=O)C1=C(O)N(N=C1)C2=CC=CC=C2                                                                                                                                                                                   :      8.2023:     13.9240:     12.9144:      1.0096:      0.0000:    YES   
*:          13322:CC=CC=CC(=O)NC1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                              :      5.2601:     10.5950:      9.6617:      0.9333:      0.0001:    YES   
*:          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   
*:          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   
*:          13369:NC1=CC(=C(C=C1)N=NC2=CC=CC=C2)N                                                                                                                                                                                     :      7.2510:     11.7350:     11.8627:     -0.1277:      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   
*:          13408:CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                          :      3.4412:      6.0010:      7.6508:     -1.6498:      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   
*:          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   
*:          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   
*:          13477:CC[C]1(SCC(=O)NC1=O)C2=CC=CC=C2                                                                                                                                                                                     :      5.6225:     10.5380:     10.0624:      0.4756:      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   
*:          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   
*:          13581:CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1                                                                                                                                                                                      :      3.9004:      8.5440:      8.1585:      0.3855:      0.0001:    YES   
*:          13618:CCC1=CC2=C(CCCC2=O)C=C1                                                                                                                                                                                             :      1.4984:      5.0320:      5.5030:     -0.4710:      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   
*:          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   
*:          13672:CC(=O)CCC1=CC=C(OC(C)=O)C=C1                                                                                                                                                                                        :      3.4841:      7.1940:      7.6983:     -0.5043:      0.0000:    YES   
*:          13692:CC1=CC=CC(=C1)C[CH](CC(O)=O)C(O)=O                                                                                                                                                                                  :      6.5979:     12.1940:     11.1407:      1.0533:      0.0000:    YES   
*:          13703:C[CH](CC(O)=O)CC1=CC2=C(OCO2)C=C1                                                                                                                                                                                   :      6.2024:      9.9210:     10.7034:     -0.7824:      0.0000:    YES   
*:          13724:CC(C)=CC(C)=NC1=CC=CC=C1                                                                                                                                                                                            :      1.2465:      2.2820:      5.2245:     -2.9425:      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   
*:          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   
*:          13788:COC1=C2C=[N+](C)CCC2=CC3=C1OCO3                                                                                                                                                                                     :     10.2940:     16.0250:     15.2268:      0.7982:      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   
*:          13818:CCC[CH](C)OC(=O)C1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                                           :      3.6100:      6.3720:      7.8374:     -1.4654:      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   
*:          13847:C[CH](CC1=CC=CC=C1)NNC(=O)CC#N                                                                                                                                                                                      :      7.1735:     14.2180:     11.7771:      2.4409:      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   
*:          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   
*:          13905:C[CH]1CN1C2=CC(=C(C=C2O)N3C[CH]3C)O                                                                                                                                                                                 :      8.7632:     14.2970:     13.5345:      0.7625:      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   
*:          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   
*:          13948:CCO[CH]1CCC[CH](O1)N2C=NC3=C(S)N=CN=C23                                                                                                                                                                             :      8.2888:     11.7240:     13.0100:     -1.2860:      0.0001:    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   
*:          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   
*:          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   
*:          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   
*:          14094:COC1=CC(=C(CCCC(O)=O)C=C1)C                                                                                                                                                                                         :      4.3246:      8.2930:      8.6275:     -0.3345:      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   
*:          14139:CCCCCC(=O)NC1=CC=CC=C1                                                                                                                                                                                              :      3.2609:      7.7170:      7.4515:      0.2655:      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   
*:          14199:COC1=CC2=C(C=C1OC)C=[N+](C)CC2                                                                                                                                                                                      :      8.3697:     14.3180:     13.0995:      1.2185:      0.0000:    YES   
*:          14202:COC1=CC2=C(C=C1OC)[CH](C)NCC2                                                                                                                                                                                       :      4.0659:      8.5170:      8.3415:      0.1755:      0.0000:    YES   
*:          14206:COC(=O)[CH](C)CNCC1=CC=CC=C1                                                                                                                                                                                        :      4.1928:      8.2490:      8.4818:     -0.2328:      0.0000:    YES   
*:          14207:CC(C)(CCC(O)=O)C1=CC=C(N)C=C1                                                                                                                                                                                       :      5.4330:     10.3140:      9.8529:      0.4611:      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   
*:          14230:COC(=O)CCC1=CC=C(NCCO)C=C1                                                                                                                                                                                          :      5.3581:     12.1500:      9.7700:      2.3800:      0.0000:    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   
*:          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   
*:          14285:CCCCC[CH](SC1=NC(=NC2=C1N=CN2)N)C(O)=O                                                                                                                                                                              :     11.0832:     14.0620:     16.0993:     -2.0373:      0.0001:    YES   
*:          14316:CC(=O)N1CC[N+](C)(C)C2=C1C=CC=C2                                                                                                                                                                                    :      9.4535:     18.1640:     14.2977:      3.8663:      0.0000:    YES   
*:          14325:O=C1NC2(CCCC2)C(=O)NC13CCCC3                                                                                                                                                                                        :      5.8845:      8.4920:     10.3520:     -1.8600:      0.0001:    YES   
*:          14353:CCOC(=O)[CH]1NN=C([CH]1C(=O)OCC)C(=O)OCC                                                                                                                                                                            :      8.4078:      9.8270:     13.1416:     -3.3146:      0.0001:    YES   
*:          14363:CCCCOC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                                 :     10.1310:     11.3050:     15.0467:     -3.7417:      0.0001:    YES   
*:          14375:CN(C)C1=C2N=CN([CH]3O[CH](CO)[CH](N)[CH]3O)C2=NC=N1                                                                                                                                                                 :     14.9239:     22.8510:     20.3454:      2.5056:      0.0002:    YES   
*:          14392:CC(C)=C1[CH]2CC[CH]1[CH]3COC[CH]23                                                                                                                                                                                  :     -0.0931:      3.7120:      3.7436:     -0.0316:      0.0001:    YES   
*:          14431:COC(=O)C=C1CCCC[C]1(C)C(=O)OC                                                                                                                                                                                       :      3.5020:      6.1310:      7.7181:     -1.5871:      0.0000:    YES   
*:          14468:CC(C)CNCCC1=CC=CC=C1                                                                                                                                                                                                :      2.3042:      5.3800:      6.3939:     -1.0139:      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   
*:          14530:CCCCN1C=NC2=C1N=C(N)N=C2SC(C)C                                                                                                                                                                                      :      7.4098:      7.6060:     12.0382:     -4.4322:      0.0001:    YES   
*:          14545:C1CN(CCO1)CC#CCN2CCOCC2                                                                                                                                                                                             :      5.5728:     12.9070:     10.0074:      2.8996:      0.0001:    YES   
*:          14553:CC(=O)CC(C)=NCCN=C(C)CC(C)=O                                                                                                                                                                                        :      2.9682:      9.2250:      7.1280:      2.0970:      0.0000:    YES   
*:          14574:CCN(CC)CCCNC1=C2C=NNC2=NC=N1                                                                                                                                                                                        :     10.4371:     15.6330:     15.3851:      0.2479:      0.0001:    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   
*:          14650:CCCCN(CCCC)C(=O)C=CC(O)=O                                                                                                                                                                                           :      5.3862:     12.1380:      9.8011:      2.3369:      0.0000:    YES   
*:          14657:CC1=CSC=[N+]1CCC2CCCCC2                                                                                                                                                                                             :      7.8966:      9.5390:     12.5765:     -3.0375:      0.0000:    YES   
*:          14692:OC1CCC(CC1)C2CCCCC2                                                                                                                                                                                                 :      0.0536:      4.9280:      3.9058:      1.0222:      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   
*:          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   
*:          14744:CCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                              :      1.2416:      3.9000:      5.2192:     -1.3192:      0.0000:    YES   
*:          14766:CCOC(=O)C(CC)(C(C)C)C(=O)OCC                                                                                                                                                                                        :      3.0329:      5.5190:      7.1995:     -1.6805:      0.0000:    YES   
*:          14793:CN[CH](C[CH](C)CC(C)(C)C)C#C                                                                                                                                                                                        :      0.9743:      4.4560:      4.9236:     -0.4676:      0.0001:    YES   
*:          14797:CCCC#CCN(CCC)CCC                                                                                                                                                                                                    :      1.2533:      4.5350:      5.2321:     -0.6971:      0.0001:    YES   
*:          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   
*:          14839:CN(C)C[CH]1CCC[CH](CN(C)C)C1=O                                                                                                                                                                                      :      4.0929:     10.6540:      8.3713:      2.2827:      0.0000:    YES   
*:          14851:OCCN(CCO)C(=O)CCC(=O)N(CCO)CCO                                                                                                                                                                                      :     10.1490:     18.3360:     15.0666:      3.2694:      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   
*:          14945:CCCCCCCCCC[CH](N)C(O)=O                                                                                                                                                                                             :      3.3394:      7.7190:      7.5384:      0.1806:      0.0000:    YES   
*:          14956:CCCCCCCCCCCC                                                                                                                                                                                                        :     -1.6476:     -0.9710:      2.0250:     -2.9960:      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   
*:          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   
*:          15004:CCCCCCCCN(CC)CC                                                                                                                                                                                                     :      0.8414:      3.3300:      4.7767:     -1.4467:      0.0000:    YES   
*:          15012:CCCCCCCC[N+](C)(C)CC(O)=O                                                                                                                                                                                           :      7.9294:     15.5470:     12.6127:      2.9343:      0.0000:    YES   
*:          15017:C[CH](O)CN(CCO)CCN(CCO)C[CH](C)O                                                                                                                                                                                    :     10.3461:     15.6290:     15.2844:      0.3446:      0.0000:    YES   
*:          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   
*:          15031:CCN(CC)CCN(N)CCN(CC)CC                                                                                                                                                                                              :      8.0012:     13.0290:     12.6921:      0.3369:      0.0000:    YES   
*:          15040:[N-]=[N+]=C1C(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                               :      3.5842:      5.4930:      7.8090:     -2.3160:      0.0001:    YES   
*:          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   
*:          15051:O=C1NC(=O)C2=CC=CC3=CC=CC1=C23                                                                                                                                                                                      :      5.4458:      9.0010:      9.8670:     -0.8660:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          15264:NC1=NC=NC2=C1C(=NN2C3=CC=CC=C3)CC#N                                                                                                                                                                                 :     10.9855:     18.9390:     15.9913:      2.9477:      0.0001:    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   
*:          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   
*:          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   
*:          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   
*:          15421:N#CCCNC1=C2C=CC=CC2=CC=C1                                                                                                                                                                                           :      5.5903:      9.6480:     10.0267:     -0.3787:      0.0001:    YES   
*:          15526:OC(=O)CCC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                       :      2.6421:      8.2420:      6.7675:      1.4745:      0.0000:    YES   
*:          15535:CC(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O                                                                                                                                                                                    :      3.5659:     11.1530:      7.7887:      3.3643:      0.0000:    YES   
*:          15540:C[C](O)(C(O)=O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                                  :      6.9590:      9.0490:     11.5399:     -2.4909:      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   
*:          15584:NC1=CC=C(C=C1)[CH](O)C2=CC=CC=C2                                                                                                                                                                                    :      5.3993:     11.2080:      9.8156:      1.3924:      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   
*:          15670:CC1=CC=C(CNC2=C3C=NNC3=NC=N2)C=C1                                                                                                                                                                                   :      9.4902:     13.8700:     14.3383:     -0.4683:      0.0001:    YES   
*:          15681:CSC1=NC(=NC2=C1N=CN2CC3=CC=CC=C3)N                                                                                                                                                                                  :     10.0470:      9.3130:     14.9538:     -5.6408:      0.0001:    YES   
*:          15689:NN(CC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                         :      4.2565:      7.8790:      8.5522:     -0.6732:      0.0000:    YES   
*:          15691:CN(C)C1=CC=C(C=C1)C2=CC=NC=C2                                                                                                                                                                                       :      4.6722:      8.0650:      9.0117:     -0.9467:      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   
*:          15713:CC1=CC=C(NC(=O)NCC2=CC=CO2)C=C1                                                                                                                                                                                     :      7.8007:     10.4060:     12.4704:     -2.0644:      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   
*:          15764:COC1=CC2=C(C=C1)C=C(CCO)C=C2                                                                                                                                                                                        :      2.8202:      8.7770:      6.9643:      1.8127:      0.0000:    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   
*:          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   
*:          15881:CC1=CC(C)(C)NC(=S)N1C2=C(O)C=CC=C2                                                                                                                                                                                  :      6.0052:      8.9870:     10.4855:     -1.4985:      0.0001:    YES   
*:          15887:CCOC(=O)[CH](N)CC1=CNC2=C1C=CC=C2                                                                                                                                                                                   :      7.3219:     11.0750:     11.9411:     -0.8661:      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   
*:          15907:CCCCCC(=O)NC1=CC(=CC(=C1)[N+]([O-])=O)C(O)=O                                                                                                                                                                        :      8.4754:     14.8180:     13.2163:      1.6017:      0.0001:    YES   
*:          15930:CCN(CC)CCOC(=O)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O                                                                                                                                                  :      8.4385:     14.6070:     13.1755:      1.4315:      0.0001:    YES   
*:          15944:C[CH]1CCO[CH](O1)C=CC2=CC=CC=C2                                                                                                                                                                                     :      3.1891:      5.6360:      7.3721:     -1.7361:      0.0000:    YES   
*:          16003:CCOC(=O)C(CC#C)(CC#C)C(=O)OCC                                                                                                                                                                                       :      3.7693:      7.2100:      8.0136:     -0.8036:      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   
*:          16043:O[CH]1CCCC[CH]1NC(=O)C2=CC=CC=C2                                                                                                                                                                                    :      3.7410:     12.4910:      7.9823:      4.5087:      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   
*:          16081:CCCCCCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O                                                                                                                                                                               :      2.5985:      6.2480:      6.7192:     -0.4712:      0.0000:    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   
*:          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   
*:          16147:N[CH](CCSCC1=CC=CC=C1)C(=O)NCC(O)=O                                                                                                                                                                                 :      8.9896:     16.9430:     13.7848:      3.1582:      0.0001:    YES   
*:          16163:CCCN(CCC)C1=CC=C(SC#N)C=C1                                                                                                                                                                                          :      4.7853:      6.3640:      9.1368:     -2.7728:      0.0001:    YES   
*:          16172:NC(=N)NCCC[CH](NC(=O)C1=CC=CC=C1)C(O)=O                                                                                                                                                                             :     11.9817:     20.9280:     17.0927:      3.8353:      0.0001:    YES   
*:          16213:CC(C)CCOC(=O)C1=CC(=CC=C1)C                                                                                                                                                                                         :      1.6383:      3.9240:      5.6577:     -1.7337:      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   
*:          16287:COC1=CC=C(CCC2(C)OCCO2)C=C1                                                                                                                                                                                         :      2.9203:      6.6040:      7.0750:     -0.4710:      0.0000:    YES   
*:          16305:CCCCOCCOC(=O)C1=C(O)C=CC=C1                                                                                                                                                                                         :      4.2300:      6.7830:      8.5229:     -1.7399:      0.0000:    YES   
*:          16309:COC1=CC=C(C=C1OC)[CH]2OCC[CH](C)O2                                                                                                                                                                                  :      3.6296:      7.9550:      7.8592:      0.0958:      0.0000:    YES   
*:          16313:COC1=C(OC)C=C(CC(=O)OC(C)C)C=C1                                                                                                                                                                                     :      4.1130:      7.0590:      8.3936:     -1.3346:      0.0000:    YES   
*:          16341:CCCCCNC(=O)C1=CC=C(C)C=C1                                                                                                                                                                                           :      3.4219:      7.7770:      7.6295:      0.1475:      0.0000:    YES   
*:          16359:CCOC1=C(C=CC=C1)C(=O)N(CC)CC                                                                                                                                                                                        :      3.7330:      8.8300:      7.9735:      0.8565:      0.0000:    YES   
*:          16367:CCN(CC)CC1=CC(=CC=C1)OC(C)=O                                                                                                                                                                                        :      4.3584:      7.2040:      8.6649:     -1.4609:      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   
*:          16407:CCCCS(=O)(=O)NC1=CC=C(C=C1)C(=O)OCC                                                                                                                                                                                 :      8.3568:      7.6330:     13.0852:     -5.4522:      0.0001:    YES   
*:          16456:CN(C)CCCN1CC2=CC=CC=C2C1                                                                                                                                                                                            :      4.4644:      9.0250:      8.7820:      0.2430:      0.0000:    YES   
*:          16483:COC1=CC(=CC(=C1OC)OC)C(=O)NNC(C)C                                                                                                                                                                                   :      8.1604:     14.1300:     12.8681:      1.2619:      0.0000:    YES   
*:          16491:C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4                                                                                                                                                                                 :     13.9739:     10.0220:     19.2951:     -9.2731:      0.0001:    YES   
*:          16556:CCN(CC)C[CH](O)CC1=CC=CC=C1                                                                                                                                                                                         :      4.1363:      9.4750:      8.4193:      1.0557:      0.0000:    YES   
*:          16573:OC(=O)C(C1CCCC1)(N2CCCCC2)C(O)=O                                                                                                                                                                                    :      6.3102:     13.1210:     10.8226:      2.2984:      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   
*:          16610:CCN(CC)CCOC1=CC=C(CN)C=C1                                                                                                                                                                                           :      4.8719:     10.3770:      9.2326:      1.1444:      0.0000:    YES   
*:          16629:O=C(C1CCCCC1)C2CCCCC2                                                                                                                                                                                               :     -0.4227:      3.7850:      3.3792:      0.4058:      0.0000:    YES   
*:          16640:OC(=O)[CH](C1CCCCC1)C2(O)CCCC2                                                                                                                                                                                      :      3.5440:     10.0560:      7.7645:      2.2915:      0.0000:    YES   
*:          16653:CC(=O)OCCCC(CCCOC(C)=O)OC(C)=O                                                                                                                                                                                      :      4.8579:      8.2640:      9.2170:     -0.9530:      0.0000:    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   
*:          16674:CCCCCCCCC[C]1(C)NC(=O)NC1=O                                                                                                                                                                                         :      5.4504:      7.5730:      9.8721:     -2.2991:      0.0000:    YES   
*:          16679:CN(C)CCN(CCN(C)C)C1=CC=CC=N1                                                                                                                                                                                        :      7.0204:     13.3130:     11.6078:      1.7052:      0.0000:    YES   
*:          16688:CCCCCCC(C)=CCCC(C)=O                                                                                                                                                                                                :     -1.0243:      3.0580:      2.7142:      0.3438:      0.0000:    YES   
*:          16722:CCCC1(C)COC2(CCCCC2)OC1                                                                                                                                                                                             :      1.0956:      3.7770:      5.0577:     -1.2807:      0.0000:    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   
*:          16769:CCN[CH](CCCC1CCCCC1)C(O)=O                                                                                                                                                                                          :      4.0633:      7.7330:      8.3387:     -0.6057:      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   
*:          16813:CCCCCC[CH]1O[CH](C)CC(C)(C)O1                                                                                                                                                                                       :      1.3651:      3.4210:      5.3557:     -1.9347:      0.0000:    YES   
*:          16821:CCCC[CH](CC)COC(=O)CCCC                                                                                                                                                                                             :     -0.1362:      2.5260:      3.6959:     -1.1699:      0.0000:    YES   
*:          16844:CCCCCC1(C)OCC(C)(CC)CO1                                                                                                                                                                                             :      0.6152:      3.4210:      4.5267:     -1.1057:      0.0000:    YES   
*:          16866:CCCCCCCCCCNC(=O)[CH](C)O                                                                                                                                                                                            :      4.0972:      7.1860:      8.3761:     -1.1901:      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   
*:          16886:CCCCN(CCCC)S(=O)(=O)N1CCCCC1                                                                                                                                                                                        :      5.0108:      5.3780:      9.3861:     -4.0081:      0.0000:    YES   
*:          16894:CCCCC(O)(CCCC)C(C)(C)C                                                                                                                                                                                              :      0.8583:      3.8930:      4.7954:     -0.9024:      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   
*:          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   
*:          16971:O=C(CC#N)C1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                                      :      3.5162:      9.4010:      7.7338:      1.6672:      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   
*:          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   
*:          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   
*:          17063:S=C1SC2=C(C=CC=C2)N1C=NC3=CC=CC=C3                                                                                                                                                                                  :      4.5855:      5.3860:      8.9159:     -3.5299:      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   
*:          17088:OC(=O)C1=C2CC3=CC=CC=C3C2=CC=C1                                                                                                                                                                                     :      4.0263:      8.4720:      8.2977:      0.1743:      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   
*:          17134:N1C2=C(C=CC=C2)C=C1C3=CC=CC=C3                                                                                                                                                                                      :      2.9271:      7.1670:      7.0825:      0.0845:      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   
*:          17167:COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1                                                                                                                                                                                   :      7.0590:      9.7470:     11.6505:     -1.9035:      0.0001:    YES   
*:          17187:O=C1N(CC2=CC=CC=C2)S(=O)(=O)C3=C1C=CC=C3                                                                                                                                                                            :      6.4524:      9.6620:     10.9799:     -1.3179:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          17323:CC1=CC=CC(=C1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                     :      3.7724:      4.8480:      8.0170:     -3.1690:      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   
*:          17372:COC1=C2OC(=CC(=O)C2=C(OC)C3=C1OC=C3)C                                                                                                                                                                               :      7.1204:      9.3660:     11.7183:     -2.3523:      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   
*:          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   
*:          17432:CC1=CC(=O)C(=C(C)N1C2=CC=CC=C2)C(O)=O                                                                                                                                                                               :      6.7849:     12.5730:     11.3474:      1.2256:      0.0001:    YES   
*:          17465:CC(=NNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C2=C(O)C=CC=C2                                                                                                                                                             :      8.7048:     13.3040:     13.4700:     -0.1660:      0.0001:    YES   
*:          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   
*:          17482:CC(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                          :      0.8562:      3.1960:      4.7931:     -1.5971:      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   
*:          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   
*:          17523:NNC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      8.3944:     13.3230:     13.1268:      0.1962:      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   
*:          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   
*:          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   
*:          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   
*:          17616:COC1=C(OCC2=CC=CC=C2)C=CC=C1                                                                                                                                                                                        :      2.9042:      5.8180:      7.0572:     -1.2392:      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   
*:          17715:OC1=C(CNCC2=C(O)C=CC=C2)C=CC=C1                                                                                                                                                                                     :      6.9064:     14.9320:     11.4818:      3.4502:      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   
*:          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   
*:          17787:S=C(NCCC1=CC=CC=C1)NC2=CC=CC=N2                                                                                                                                                                                     :      5.1492:     10.5720:      9.5392:      1.0328:      0.0001:    YES   
*:          17816:NC1=NC2=C(N=CN2)C(=N1)SCCCC3=CC=CC=C3                                                                                                                                                                               :      9.0138:     10.3960:     13.8116:     -3.4156:      0.0001:    YES   
*:          17824:CC1=CC(=CC=C1N)C2=CC=C(N)C(=C2)C                                                                                                                                                                                    :      5.0092:     10.2010:      9.3843:      0.8167:      0.0000:    YES   
*:          17827:C(CC1=CC=CC=N1)NCC2=CC=CC=C2                                                                                                                                                                                        :      3.6535:      9.7260:      7.8856:      1.8404:      0.0000:    YES   
*:          17829:NC1=CC=C(CCC2=CC=C(N)C=C2)C=C1                                                                                                                                                                                      :      4.7526:     10.0990:      9.1007:      0.9983:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          17926:O[C]1(CCCCC1=O)CC2=CC3=C(OCO3)C=C2                                                                                                                                                                                  :      5.0113:      9.0030:      9.3866:     -0.3836:      0.0001:    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   
*:          17949:CC1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                      :      7.4627:     10.7500:     12.0967:     -1.3467:      0.0000:    YES   
*:          17954:CC1=CC=C[N+](=C1)C[CH](O)C2=CC=CC=C2                                                                                                                                                                                :      9.8064:     15.1860:     14.6878:      0.4982:      0.0000:    YES   
*:          17978:NNC(=O)C1=C[N+](=CC=C1)CCC2=CC=CC=C2                                                                                                                                                                                :     12.3463:     19.5580:     17.4957:      2.0623:      0.0001:    YES   
*:          18006:COC1=CC=C(C=C1)[CH](C#N)N2CCCCC2                                                                                                                                                                                    :      4.8148:     10.1270:      9.1694:      0.9576:      0.0001:    YES   
*:          18014:CC1(OCCO1)[CH](N)CC2=CNC3=C2C=CC=C3                                                                                                                                                                                 :      8.8770:     13.1480:     13.6603:     -0.5123:      0.0001:    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   
*:          18035:CC1=CC=CC(=C1)N2C(=CC(C)(C)NC2=S)C                                                                                                                                                                                  :      4.0614:      4.9630:      8.3365:     -3.3735:      0.0001:    YES   
*:          18078:CCOC(=O)[CH](CCC1=CC=CC=C1)C(C)=O                                                                                                                                                                                   :      1.9596:      7.6520:      6.0129:      1.6391:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          18207:C1CCN(CC1)CCN2N=NC(=N2)C3=CC=CC=C3                                                                                                                                                                                  :      7.8574:      9.1670:     12.5331:     -3.3661:      0.0001:    YES   
*:          18215:CC1(C)CCC(C)(C)C2=C1C=CC=C2                                                                                                                                                                                         :     -0.1912:      1.8010:      3.6351:     -1.8341:      0.0000:    YES   
*:          18234:CC(C)C1=CC(=C(C)C=C1O)NC(=S)NCC=C                                                                                                                                                                                   :      5.4772:     10.2510:      9.9017:      0.3493:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          18301:C[CH]1CCO[CH](O1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                 :      3.0495:      5.2100:      7.2179:     -2.0079:      0.0000:    YES   
*:          18303:CCCC(=O)OC1=C(C=CC(=C1)C)C(C)C                                                                                                                                                                                      :      2.4088:      3.6110:      6.5095:     -2.8985:      0.0000:    YES   
*:          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   
*:          18334:O=C(OC[CH]1CCC=CC1)[CH]2CCC=CC2                                                                                                                                                                                     :      1.1350:      3.2250:      5.1013:     -1.8763:      0.0000:    YES   
*:          18355:COC1=CC=C(C=C1)[CH]2OCC(C)(C)[CH](C)O2                                                                                                                                                                              :      3.0706:      6.4800:      7.2411:     -0.7611:      0.0001:    YES   
*:          18374:CCC(CC)OC(=O)C1=CC(=C(O)C(=C1)OC)OC                                                                                                                                                                                 :      8.1084:     10.4060:     12.8107:     -2.4047:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          18538:CC(C)CCC(C)(C)C1=C(O)C=CC(=C1)O                                                                                                                                                                                     :      3.9139:      9.3300:      8.1734:      1.1566:      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   
*:          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   
*:          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   
*:          18606:CCCCCCNC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C                                                                                                                                                                               :     12.1616:     12.9430:     17.2915:     -4.3485:      0.0001:    YES   
*:          18625:CC(=O)NCCSC(=O)CCCCC(=O)SCCNC(C)=O                                                                                                                                                                                  :      9.3421:     16.4160:     14.1745:      2.2415:      0.0001:    YES   
*:          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   
*:          18654:CCSCCOC(=O)C1C(C=C(C)C)C1(C)C                                                                                                                                                                                       :      1.5669:      4.8360:      5.5787:     -0.7427:      0.0000:    YES   
*:          18663:CCOC(=O)C(C1CCCCCC1)C(=O)OCC                                                                                                                                                                                        :      3.1894:      5.6270:      7.3725:     -1.7455:      0.0000:    YES   
*:          18732:C[CH]1CO[CH](CCCCCCCCC=C)O1                                                                                                                                                                                         :      1.2860:      3.4260:      5.2682:     -1.8422:      0.0000:    YES   
*:          18737:CCC1(CC)COC2(CCC(C)CC2)OC1                                                                                                                                                                                          :      0.8911:      3.6540:      4.8317:     -1.1777:      0.0000:    YES   
*:          18748:CCCC[CH](CC)COCCOC(=O)C(C)=C                                                                                                                                                                                        :      0.6160:      4.7850:      4.5275:      0.2575:      0.0000:    YES   
*:          18759:CCCCCCCCCCCC(C(O)=O)C(O)=O                                                                                                                                                                                          :      4.8077:     10.0370:      9.1616:      0.8754:      0.0000:    YES   
*:          18778:CCNC(=O)C[CH](CC)CC1CCCCC1                                                                                                                                                                                          :      2.0345:      6.6130:      6.0957:      0.5173:      0.0000:    YES   
*:          18785:CCCCCCCCC1OCC(CC)(CO1)[N+]([O-])=O                                                                                                                                                                                  :      1.1031:      6.5410:      5.0660:      1.4750:      0.0000:    YES   
*:          18797:C=CC[N+]1(CCCCC1)CCN2CCOCC2                                                                                                                                                                                         :      8.4784:     17.7930:     13.2196:      4.5734:      0.0000:    YES   
*:          18802:CCC(CC)C(=O)NCCNC(=O)C(CC)CC                                                                                                                                                                                        :      5.9313:      9.7800:     10.4037:     -0.6237:      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   
*:          18822:CCCCCCCCC[CH]1OCC[CH](C)O1                                                                                                                                                                                          :      0.1882:      3.2980:      4.0546:     -0.7566:      0.0000:    YES   
*:          18846:CCCCCC1(C)OCC(CC)(CC)CO1                                                                                                                                                                                            :      0.4692:      3.2980:      4.3652:     -1.0672:      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   
*:          18869:CCCCCCCCCCN1CCNCC1                                                                                                                                                                                                  :      2.9493:      7.2090:      7.1070:      0.1020:      0.0000:    YES   
*:          18900:CCCCCCCCCCCCNCC                                                                                                                                                                                                     :      0.9733:      3.3030:      4.9225:     -1.6195:      0.0000:    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   
*:          18940:OC1=NC=C2N=C3C(=CC(=O)C4=C3C=CC=C4)OC2=N1                                                                                                                                                                           :      9.0598:     14.4050:     13.8624:      0.5426:      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   
*:          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   
*:          19018:OC(=O)C1=CC2=C(NC3=CC=C(C=C23)C(O)=O)C=C1                                                                                                                                                                           :      9.8814:     15.9430:     14.7707:      1.1723:      0.0001:    YES   
*:          19027:[O-][N+]1=C2NC3=CC=CC=C3C2=[N+]([O-])C4=C1C=CC=C4                                                                                                                                                                   :      5.7325:     20.7120:     10.1840:     10.5280:      0.0001:    YES   
*:          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   
*:          19089:O=C1N(CC2=CC=CC=C2)C(=O)C3=C1C=CC=C3                                                                                                                                                                                :      4.8651:      8.7420:      9.2250:     -0.4830:      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   
*:          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   
*:          19203:CC1=CC(=C2C=C3C(=C(O)C=CC3=CC2=C1)O)O                                                                                                                                                                               :      9.4606:     16.1950:     14.3055:      1.8895:      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   
*:          19228:O=C(CC1=CC=CC=C1)OC2=CC3=C(OCO3)C=C2                                                                                                                                                                                :      5.8053:      8.2160:     10.2644:     -2.0484:      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   
*:          19282:CC(=O)NC1=CC=C2C(=C1O)CC3=CC=CC=C23                                                                                                                                                                                 :      7.2534:     13.7010:     11.8654:      1.8356:      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   
*:          19320:C(C1=NC2=CC=CC=C2C=C1)[N+]3=CC=CC=C3                                                                                                                                                                                :     10.3573:     14.8100:     15.2968:     -0.4868:      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   
*:          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   
*:          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   
*:          19409:CC(=O)OC1=CC=C(CC2=CC=CC=C2)C=C1                                                                                                                                                                                    :      3.4316:      5.2390:      7.6402:     -2.4012:      0.0000:    YES   
*:          19439:COC(=O)C(O)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                                 :      5.2189:      6.7500:      9.6161:     -2.8661:      0.0000:    YES   
*:          19450:COC1=CC=C(C=C1)C(=O)C2=C(OC)C=CC=C2                                                                                                                                                                                 :      4.0711:      8.1670:      8.3473:     -0.1803:      0.0000:    YES   
*:          19452:CC1(C)CC(=O)C2=C(C1)OC(=O)C3=C2C=CC=C3                                                                                                                                                                              :      5.3822:      7.4930:      9.7968:     -2.3038:      0.0001:    YES   
*:          19474:COC1=C2C=CC(C)(C)OC2=CC3=C1C=CC(=O)O3                                                                                                                                                                               :      6.7002:      7.9430:     11.2538:     -3.3108:      0.0001:    YES   
*:          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   
*:          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   
*:          19606:N[CH](CC1=CC=CC=C1)C(=O)NC2=CC=CC=C2                                                                                                                                                                                :      5.8983:     11.8660:     10.3672:      1.4988:      0.0001:    YES   
*:          19638:O=C1N[CH]2CCCC[CH]2C(=O)N1OC(=O)C3=CC=CC=C3                                                                                                                                                                         :      7.1015:     10.6020:     11.6975:     -1.0955:      0.0001:    YES   
*:          19665:CCCN1C=NC2=C1N=C(N)N=C2SCC3=C(C=CC=C3)[N+]([O-])=O                                                                                                                                                                  :      9.8789:     11.4710:     14.7679:     -3.2969:      0.0001:    YES   
*:          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   
*:          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   
*:          19827:C1CCN2CC3=C(C[CH]2C1)C4=C(N3)C=CC=C4                                                                                                                                                                                :      5.7177:      9.6140:     10.1676:     -0.5536:      0.0001:    YES   
*:          19897:CC1(C)O[CH]2O[CH](COC(=O)C3=CC=CC=C3)[CH](O)[CH]2O1                                                                                                                                                                 :      9.2527:     15.1100:     14.0757:      1.0343:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          19963:CCN(CC)CCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                  :      6.3372:     10.4610:     10.8525:     -0.3915:      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   
*:          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   
*:          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   
*:          20097:N#CCCOCCN1CCN(CC1)C2=CC=CC=C2                                                                                                                                                                                       :      6.5864:     12.6720:     11.1280:      1.5440:      0.0001:    YES   
*:          20129:COC(=O)CCN1CCN(CC1)C2=CC(=CC=C2)C                                                                                                                                                                                   :      6.4217:     10.0620:     10.9459:     -0.8839:      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   
*:          20139:CCOC(=O)C1=C(NC(=O)CN(CC)CC)C=CC=C1                                                                                                                                                                                 :      7.1073:     12.0360:     11.7039:      0.3321:      0.0000:    YES   
*:          20154:COC1=CC=C(C=C1)C(=O)C[N+]23CN4CN(CN(C4)C2)C3                                                                                                                                                                        :     18.3400:     12.7330:     24.1220:    -11.3890:      0.0002:    YES   
*:          20172:CCCC[C](CC)(CC1=CC=CC=C1)C(O)=O                                                                                                                                                                                     :      2.3208:      6.4930:      6.4122:      0.0808:      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   
*:          20223:CCCCCC(=O)O[CH](C)COC1=CC=CC=C1                                                                                                                                                                                     :      3.2094:      5.3820:      7.3946:     -2.0126:      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   
*:          20289:CC(C)C(=O)OCCN(C)CCC1=CC=CC=C1                                                                                                                                                                                      :      4.2712:      7.6620:      8.5684:     -0.9064:      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   
*:          20300:COC(=O)CCC1=CC=C(CN(CCO)CCO)C=C1                                                                                                                                                                                    :      6.4268:     13.6160:     10.9516:      2.6644:      0.0000:    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   
*:          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   
*:          20417:CCCCN(CCCC)NC(=S)NC1=CC=CC=C1                                                                                                                                                                                       :      5.5022:      8.0180:      9.9294:     -1.9114:      0.0001:    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   
*:          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   
*:          20461:CCCCCCCCCCCCOC(=O)CSC#N                                                                                                                                                                                             :      2.6723:      5.6270:      6.8009:     -1.1739:      0.0001:    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   
*:          20486:CC(C)COC(=O)CCCCCCCCC=C                                                                                                                                                                                             :     -0.0108:      2.4080:      3.8345:     -1.4265:      0.0000:    YES   
*:          20519:CCCCOC(=O)CCCCCC(=O)OCCCC                                                                                                                                                                                           :      2.5974:      5.1490:      6.7181:     -1.5691:      0.0000:    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   
*:          20569:CCCCCCCCCCCCCCOC=O                                                                                                                                                                                                  :     -1.0626:      2.0200:      2.6718:     -0.6518:      0.0000:    YES   
*:          20583:CCCCCCCCC1OCC(C)(CC)CO1                                                                                                                                                                                             :     -0.5421:      3.1750:      3.2471:     -0.0721:      0.0000:    YES   
*:          20618:CCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                             :      1.6114:      7.3380:      5.6279:      1.7101:      0.0000:    YES   
*:          20642:OC(=O)C1=CC=CC2=C1C(=O)C3=C(C=CC=C3)C2=O                                                                                                                                                                            :      5.8720:     13.1940:     10.3382:      2.8558:      0.0001:    YES   
*:          20647:N#CC1=C2C=CC=CC2=CC3=C1C=CC=C3                                                                                                                                                                                      :      4.1588:      6.3050:      8.4442:     -2.1392:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          20875:CC1=C2C=CC=CC2=NC(=C1)SC3=CC=CC=C3                                                                                                                                                                                  :      4.2716:      6.7640:      8.5689:     -1.8049:      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   
*:          20911:NC1=C(C=CC=C1)C=CC2=CNC3=C2C=CC=C3                                                                                                                                                                                  :      7.2727:     11.1430:     11.8867:     -0.7437:      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   
*:          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   
*:          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   
*:          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   
*:          20958:OC1=C(C=NCCN=CC2=CC(=CC=C2O)[N+]([O-])=O)C=C(C=C1)[N+]([O-])=O                                                                                                                                                      :      9.3459:     18.3320:     14.1787:      4.1533:      0.0001:    YES   
*:          20980:CC(=O)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2                                                                                                                                                                                :      3.0916:      9.2950:      7.2644:      2.0306:      0.0000:    YES   
*:          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   
*:          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   
*:          21047:NCCC1=CC2=C3C=CC=CC3=CC=C2C=C1                                                                                                                                                                                      :      3.8673:      8.1110:      8.1220:     -0.0110:      0.0001:    YES   
*:          21086:O[CH]([CH](N=CC1=CC=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                                        :      7.0388:     12.6420:     11.6281:      1.0139:      0.0001:    YES   
*:          21105:NC(=N)NC(=O)C1C2=C(CC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                            :      8.0892:     15.6990:     12.7894:      2.9096:      0.0001:    YES   
*:          21107:CCOC1=C(C=CC=C1)C=NNC2=NC3=CC=CC=C3O2                                                                                                                                                                               :      7.6087:     11.3850:     12.2581:     -0.8731:      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   
*:          21133:CC(C=CC1=CC=C(O)C=C1)=NNC2=CC=CC=C2                                                                                                                                                                                 :      6.6118:     10.3830:     11.1560:     -0.7730:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          21303:CCOC(=O)[CH](NC1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      5.0002:      7.6720:      9.3744:     -1.7024:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          21514:C[CH]1CCCN(C1)C2=C(O)C=CC3=C2C=CC=C3                                                                                                                                                                                :      6.2669:      8.9240:     10.7748:     -1.8508:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          21589:CC(=O)CC(C)=NC1=CC=CC(=C1)N=C(C)CC(C)=O                                                                                                                                                                             :      3.6548:      9.4110:      7.8870:      1.5240:      0.0000:    YES   
*:          21598:CCOC(=O)CCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                 :      7.5044:     12.7540:     12.1428:      0.6112:      0.0001:    YES   
*:          21613:C1CCN(C1)C2=C(N=C3C=CC=CC3=N2)N4CCCC4                                                                                                                                                                               :      8.3220:     10.3620:     13.0467:     -2.6847:      0.0001:    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   
*:          21671:CCN(CC)CCOC(=O)CC1=CSC2=C1C=CC=C2                                                                                                                                                                                   :      5.3460:      9.0600:      9.7567:     -0.6967:      0.0001:    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   
*:          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   
*:          21754:CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC                                                                                                                                                                                   :      4.0877:      5.9140:      8.3656:     -2.4516:      0.0000:    YES   
*:          21770:CO[CH]1O[CH](COS(=O)(=O)C2=CC=C(C)C=C2)[CH]3OC(C)(C)O[CH]13                                                                                                                                                         :      7.5297:     14.1970:     12.1709:      2.0261:      0.0001:    YES   
*:          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   
*:          21815:CCCCNCCNC1=C2N=CC=CC2=CC(=C1)OC                                                                                                                                                                                     :      8.5633:     13.6540:     13.3135:      0.3405:      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   
*:          21853:CCCNCC(=O)NC1=CC=C(C=C1)C(=O)OCC(C)C                                                                                                                                                                                :      8.8122:     12.1310:     13.5887:     -1.4577:      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   
*:          21936:CCCCN(CCCC)C(=O)C1=CC(=CC=C1)C                                                                                                                                                                                      :      3.1573:      7.1900:      7.3369:     -0.1469:      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   
*:          21965:C[CH]1CCCCN1CCCNC(=O)C2=CC=C(N)C=C2                                                                                                                                                                                 :      7.5579:     14.6860:     12.2021:      2.4839:      0.0001:    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   
*:          22020:OC(=O)CCCCC1CCC(CC1)C(=O)CCCC(O)=O                                                                                                                                                                                  :      4.5065:     13.5640:      8.8286:      4.7354:      0.0000:    YES   
*:          22030:CCCCC[CH](C)NC[CH](O)CC1=CC=CC=C1                                                                                                                                                                                   :      3.5600:      9.3240:      7.7822:      1.5418:      0.0000:    YES   
*:          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   
*:          22115:CCCCCCCCC[C]1(OC1(C)C)C(=O)OCC                                                                                                                                                                                      :      2.3967:      4.2170:      6.4961:     -2.2791:      0.0000:    YES   
*:          22146:CCCCCCC=NNC(=N)C(=N)NN=CCCCCCC                                                                                                                                                                                      :      6.0481:      9.6990:     10.5328:     -0.8338:      0.0001:    YES   
*:          22165:CCCCCCCCCCCC(=O)OC(C)(C)C                                                                                                                                                                                           :      0.6531:      2.1570:      4.5686:     -2.4116:      0.0000:    YES   
*:          22203:CC(C)CCOC(OCCC(C)C)OCCC(C)C                                                                                                                                                                                         :      1.2554:      4.7520:      5.2344:     -0.4824:      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   
*:          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   
*:          22306:OC1=CC=C(C=C1)C=CC2=CC=C3C=CC=CC3=N2                                                                                                                                                                                :      3.3213:     11.7830:      7.5183:      4.2647:      0.0001:    YES   
*:          22309:OC1=C(C=CC=C1)C(=O)NC2=C3C=CC=CC3=CC=C2                                                                                                                                                                             :      6.5996:     10.8070:     11.1426:     -0.3356:      0.0001:    YES   
*:          22315:OC(=O)C1=C(NC2=CC3=C(C=CC=C3)C=C2)C=CC=C1                                                                                                                                                                           :      6.4653:     11.6860:     10.9941:      0.6919:      0.0001:    YES   
*:          22335:CN1C2=C(SC3=CC=C4C=CC=CC4=C13)C=CC=C2                                                                                                                                                                               :      4.0705:      7.2550:      8.3466:     -1.0916:      0.0001:    YES   
*:          22396:NC1=CC=C(C=C1)C(=O)NC2=C3C=CC(=CC3=CC(=C2)S(O)(=O)=O)S(O)(=O)=O                                                                                                                                                     :     17.8657:     26.0360:     23.5976:      2.4384:      0.0001:    YES   
*:          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   
*:          22403:O=C(NCSC1=NC2=CC=CC=C2S1)NCSC3=NC4=CC=CC=C4S3                                                                                                                                                                       :     14.3430:     17.0740:     19.7031:     -2.6291:      0.0003:    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   
*:          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   
*:          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   
*:          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   
*:          22456:CC1=C2C=C(CC3=CC=CC=C3)C=CC2=NC(=C1)O                                                                                                                                                                               :      5.5513:     11.1520:      9.9836:      1.1684:      0.0001:    YES   
*:          22459:CC1=CC=C(C=C1)[CH](O)C2=C3C=CC=CC3=CC=N2                                                                                                                                                                            :      4.7954:     11.6070:      9.1480:      2.4590:      0.0001:    YES   
*:          22470:CC1=C(CC(O)=O)C2=C(N1)C=CC(=C2)C3=CC=CC=C3                                                                                                                                                                          :      7.3007:     12.2100:     11.9176:      0.2924:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          22718:CCCOC1=CC=C(OCC(=O)C2=CC=CC=C2)C=C1                                                                                                                                                                                 :      3.7299:      7.5040:      7.9700:     -0.4660:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          22952:C(CSC1=CC2=C(C=CC=C2)C=C1)CN3CCOCC3                                                                                                                                                                                 :      5.2474:     10.0370:      9.6477:      0.3893:      0.0001:    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   
*:          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   
*:          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   
*:          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   
*:          23047:COC1=CC=CC(=C1OC)C=CC(=O)CCN2CCCC2                                                                                                                                                                                  :      4.5113:     11.6800:      8.8339:      2.8461:      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   
*:          23078:CCN(CC)CCCCCN1C(=O)C2=C(C=CC=C2)C1=O                                                                                                                                                                                :      6.0451:     10.2150:     10.5296:     -0.3146:      0.0001:    YES   
*:          23093:CC[C]1(C)CC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                            :     -0.0538:      4.4980:      3.7871:      0.7109:      0.0001:    YES   
*:          23102:CC(C)(C)C1CCC(CC1)OC(=O)C2=CC=CC=C2                                                                                                                                                                                 :      2.1998:      3.7080:      6.2784:     -2.5704:      0.0000:    YES   
*:          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   
*:          23112:CCCCN(CCCC)C(=O)C=CC1=CC=CC=C1                                                                                                                                                                                      :      2.7515:      8.1570:      6.8884:      1.2686:      0.0000:    YES   
*:          23131:COC1=CC(=CC(=C1OC)OC)C(=O)CCN2CCCCC2                                                                                                                                                                                :      5.8260:     11.8600:     10.2873:      1.5727:      0.0000:    YES   
*:          23157:CCN(CC)CCCNC1=C(N=NC2=CC=CC=C2)C(=NC(=N1)N)O                                                                                                                                                                        :     13.9063:     17.9070:     19.2204:     -1.3134:      0.0001:    YES   
*:          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   
*:          23225:CCCCC1(CC)COC(OC1)C2=C(OC)C=CC=C2                                                                                                                                                                                   :      3.0242:      6.1110:      7.1899:     -1.0789:      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   
*:          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   
*:          23284:CCCOC(=O)CC(CC(=O)OCCC)(OC(C)=O)C(=O)OCCC                                                                                                                                                                           :      8.0193:      9.7900:     12.7122:     -2.9222:      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   
*:          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   
*:          23350:CCCCCCCCCCCCCCSC1=NC=CN1                                                                                                                                                                                            :      2.6472:      5.3620:      6.7731:     -1.4111:      0.0000:    YES   
*:          23351:CCN(CC)CCNC1=NC(=C2C=NNC2=N1)NCCN(CC)CC                                                                                                                                                                             :     15.2823:     18.2510:     20.7416:     -2.4906:      0.0001:    YES   
*:          23361:CCCCCC[CH](C)C(CC)(C(=O)OCC)C(=O)OCC                                                                                                                                                                                :      3.1395:      4.9030:      7.3174:     -2.4144:      0.0000:    YES   
*:          23384:CCCCCCCCCCCCOC(=N)N1CCOCC1                                                                                                                                                                                          :      1.5366:      8.7030:      5.5453:      3.1577:      0.0000:    YES   
*:          23389:CCCCCC(=O)O[CH](C)CC[CH](CC)CCCC                                                                                                                                                                                    :      1.0330:      2.0330:      4.9885:     -2.9555:      0.0000:    YES   
*:          23424:CCCCCCCCCCCCCCOC[CH](O)CO                                                                                                                                                                                           :      1.3193:      7.0930:      5.3050:      1.7880:      0.0000:    YES   
*:          23433:CC[N+](CC)(CC)CCCCC[N+](CC)(CC)CC                                                                                                                                                                                   :     10.7725:     16.7960:     15.7559:      1.0401:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          23856:CC(=O)OC1=CC(=CC=C1)CN2CCC3=C(C2)C=CC=C3                                                                                                                                                                            :      6.4114:      8.8570:     10.9345:     -2.0775:      0.0001:    YES   
*:          23860:O=C([CH](N1CCOCC1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      3.8349:     10.2700:      8.0861:      2.1839:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          23982:N[CH](CC1=CC=CC=C1)C2=C3CCCCC3=CC=C2                                                                                                                                                                                :      2.6977:      7.2080:      6.8290:      0.3790:      0.0001:    YES   
*:          23989:CCN(CC)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                                               :      4.0248:      9.2080:      8.2960:      0.9120:      0.0000:    YES   
*:          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   
*:          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   
*:          24049:CN(C)CCN(CC1=CC=CC=C1)C2=NC3=CC=CC=C3O2                                                                                                                                                                             :      8.5633:     12.2370:     13.3135:     -1.0765:      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   
*:          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   
*:          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   
*:          24100:CC1=CC=C(C=C1)N2CCN(CC2)CSC3=CC=CC=C3                                                                                                                                                                               :      6.7213:      7.5620:     11.2771:     -3.7151:      0.0001:    YES   
*:          24132:C[C]12CC[CH]3C(=CCC4=C3C=CC(=C4)O)[CH]1CC[CH]2O                                                                                                                                                                     :      5.2736:     10.4230:      9.6766:      0.7464:      0.0002:    YES   
*:          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   
*:          24148:CCOC(=O)[C]1(CCCCC1=O)CC(=O)OCC2=CC=CC=C2                                                                                                                                                                           :      5.1990:     10.3850:      9.5942:      0.7908:      0.0001:    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   
*:          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   
*:          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   
*:          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   
*:          24316:CCCCCCCCS(=O)(=O)NC1=CC2=C(C=CC=C2)C=C1                                                                                                                                                                             :      5.6573:      6.0820:     10.1008:     -4.0188:      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   
*:          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   
*:          24340:O=C(N(C1CCCCC1)C2CCCCC2)C3=CC=CN=C3                                                                                                                                                                                 :      4.2020:     10.3350:      8.4919:      1.8431:      0.0001:    YES   
*:          24363:CC(C)[CH]1CCC(C)(C)C2=C1C=C(C)C(=C2)C(C)=O                                                                                                                                                                          :     -0.0792:      4.3750:      3.7589:      0.6161:      0.0000:    YES   
*:          24407:OCCN(CCO)[CH](CC1=CC=CC=C1)[CH]2CCC=CC2                                                                                                                                                                             :      4.3668:     10.7080:      8.6741:      2.0339:      0.0001:    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   
*:          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   
*:          24451:CCCCCOC(=O)C1=CC=C(NC(=O)CNCC(C)C)C=C1                                                                                                                                                                              :      7.0348:     11.8860:     11.6237:      0.2623:      0.0000:    YES   
*:          24463:OC(=O)C=CC(=O)NCCCCCCCCCCNC(=O)C=CC(O)=O                                                                                                                                                                            :     11.0512:     20.9960:     16.0639:      4.9321:      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   
*:          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   
*:          24612:CCC[CH](C1CCCC1)C(=O)OCCN2CC[CH](C)[CH]2C                                                                                                                                                                           :      3.1587:      6.1730:      7.3385:     -1.1655:      0.0001:    YES   
*:          24645:CCCCCCCCC[CH](C)C(C(=O)OCC)C(=O)OCC                                                                                                                                                                                 :      2.8792:      4.7800:      7.0296:     -2.2496:      0.0000:    YES   
*:          24656:CCCCCCCCC=CCCCCCCCC(N)=O                                                                                                                                                                                            :      0.3988:      6.0380:      4.2874:      1.7506:      0.0000:    YES   
*:          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   
*:          24694:CCCCCCCCCCCCCCCC(=O)NCCO                                                                                                                                                                                            :      2.0504:     10.2010:      6.1133:      4.0877:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          24947:CC1=C(C=C2CCCCC2=C1)C(=O)C3=C(C=CC=C3)C(O)=O                                                                                                                                                                        :      5.9601:     10.3890:     10.4356:     -0.0466:      0.0001:    YES   
*:          24976:COC1=CC(=CC(=C1OC)OC)C2=NCCC3=C2C=C4OCOC4=C3                                                                                                                                                                        :      7.8622:     11.4320:     12.5384:     -1.1064:      0.0001:    YES   
*:          24995:CN1C(=NC2=C1C=CC=C2)CCCC3=NC4=CC=CC=C4N3C                                                                                                                                                                           :      9.3565:      8.7500:     14.1904:     -5.4404:      0.0002:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          25197:CCOC1=C(C=CC=C1)N2CCN(CC2)CC3=CC=CC=C3                                                                                                                                                                              :      6.1214:      9.8010:     10.6139:     -0.8129:      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   
*:          25227:N=C(NC1=CC=CC=C1)SCCCCCSC(=N)NC2=CC=CC=C2                                                                                                                                                                           :      8.3407:     16.1220:     13.0675:      3.0545:      0.0001:    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   
*:          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   
*:          25275:CC(C)(C)C1=CC(=C(O)C(=C1)C[N+](C)(C)[O-])C2=CC=CC=C2                                                                                                                                                                :      3.1899:     17.3120:      7.3731:      9.9389:      0.0001:    YES   
*:          25281:CCCCN[CH]([CH](O)C1=CC=C(OC)C=C1)C2=CC=CC=C2                                                                                                                                                                        :      6.5585:     12.1380:     11.0972:      1.0408:      0.0001:    YES   
*:          25311:CCOC(=O)C1=C(C)C(=C(C)N1)CC2=C(C)NC(=C2C)C(=O)OCC                                                                                                                                                                   :      8.9012:     12.8300:     13.6871:     -0.8571:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          25458:CCN(CC)CCNC(=O)C1(CCCCC1)C2=CC=CC=C2                                                                                                                                                                                :      5.7937:     11.3790:     10.2517:      1.1273:      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   
*:          25487:CCCCC1(CC)COC(OC1)C2=CC=C(C=C2)C(C)C                                                                                                                                                                                :      1.5110:      4.5950:      5.5170:     -0.9220:      0.0000:    YES   
*:          25490:CCCCCCCCCCCCC1=CC=C(C=C1)C(O)=O                                                                                                                                                                                     :      1.8811:      5.5690:      5.9261:     -0.3571:      0.0000:    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   
*:          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   
*:          25572:CCC[CH](C1CCCC1)C(=O)OCCN2[CH](C)CCC2(C)C                                                                                                                                                                           :      2.9487:      6.0490:      7.1064:     -1.0574:      0.0000:    YES   
*:          25583:CCCCCCCCCCCC(=O)OCCC[CH]1CCCO1                                                                                                                                                                                      :      0.7620:      5.0970:      4.6889:      0.4081:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          25870:C1CC2=C(C=CC=C2)C(=C1)C3=CCCC4=C3C=CC=C4                                                                                                                                                                            :      2.3768:      4.0420:      6.4741:     -2.4321:      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   
*:          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   
*:          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   
*:          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   
*:          26035:N#CC(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                            :      5.4736:     11.9240:      9.8977:      2.0263:      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   
*:          26061:CC(=O)NC1=CC=C(C=C1)C=NNC(=N)C(=N)NN=CC2=CC=C(NC(C)=O)C=C2                                                                                                                                                          :     15.8237:     22.0440:     21.3401:      0.7039:      0.0001:    YES   
*:          26076:CC[C](C)(OC(=O)C1=CC=C(C=C1)C(=O)O[C](C)(CC)C#C)C#C                                                                                                                                                                 :      5.7845:      7.2340:     10.2414:     -3.0074:      0.0002:    YES   
*:          26088:COCOC1=CC=C(C=C1OC)C(=O)C(=O)C2=CC=C(OCOC)C(=C2)OC                                                                                                                                                                  :      8.4236:     16.8860:     13.1590:      3.7270:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          26152:C[N+]1(C)CCN(CC1)C(=O)C2C3=C(C=CC=C3)C4=CC=CC=C24                                                                                                                                                                   :     11.7485:     21.5920:     16.8348:      4.7572:      0.0001:    YES   
*:          26171:CC1=CC=CC(=C1C)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)C                                                                                                                                                                    :     10.1127:     10.6950:     15.0264:     -4.3314:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          26342:CCN(CC)C[CH](O)C1=C2C=CC=CC2=C3CCCCC3=C1                                                                                                                                                                            :      5.6766:     10.6330:     10.1222:      0.5108:      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   
*:          26379:CCCCNC1=CC=C(C=C1)C2=CC=C(NCCCC)C=C2                                                                                                                                                                                :      5.3819:      8.8660:      9.7964:     -0.9304:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          26607:CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC                                                                                                                                                                        :      7.5812:      9.4230:     12.2278:     -2.8048:      0.0000:    YES   
*:          26626:CCCCCCCCC=CCCCCCCCC(=O)OC=C                                                                                                                                                                                         :      0.5717:      1.0200:      4.4785:     -3.4585:      0.0000:    YES   
*:          26634:CCCC[CH](C)CCOC(=O)C=CC(=O)OCC[CH](C)CCCC                                                                                                                                                                           :      1.7532:      5.1350:      5.7848:     -0.6498:      0.0000:    YES   
*:          26649:CCCCCCCCCCCCCCCCCCSC1=NNC(=S)S1                                                                                                                                                                                     :      0.9405:      4.5470:      4.8863:     -0.3393:      0.0001:    YES   
*:          26678:CCCCCCCCCCCCCCCCCC(=O)OCC                                                                                                                                                                                           :      0.0132:      1.6640:      3.8611:     -2.1971:      0.0000:    YES   
*:          26715:[O-][N+](=O)C1=CC2=C(C=C1)C(=O)N(C3C4=C(OC5=C3C=CC=C5)C=CC=C4)C2=O                                                                                                                                                  :     11.1429:     13.2420:     16.1653:     -2.9233:      0.0003:    YES   
*:          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   
*:          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   
*:          26891:CC1=C(CCCC1)C2=C3C=CC=CC3=C4C=CC=CC4=C2                                                                                                                                                                             :      2.1601:      4.1030:      6.2346:     -2.1316:      0.0001:    YES   
*:          26910:CC1=C(C=CC=C1)C(O)(C2=CC=CC=C2)C3=C(C)C=CC=C3                                                                                                                                                                       :      4.4221:      8.7620:      8.7353:      0.0267:      0.0001:    YES   
*:          26930:C(N(CC1=CC=CC=C1)CC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                           :      4.0078:      7.7170:      8.2773:     -0.5603:      0.0001:    YES   
*:          26966:OC(C[N+]1=C2C=CC=CC2=CC=C1)C[N+]3=C4C=CC=CC4=CC=C3                                                                                                                                                                  :     16.8281:     18.7240:     22.4505:     -3.7265:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          27052:CCOC(=O)C(N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                         :      4.3659:      7.8100:      8.6731:     -0.8631:      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   
*:          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   
*:          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   
*:          27134:C1CCN(CC1)CCOC2=CC=C(CCC3=CC=CC=C3)C=C2                                                                                                                                                                             :      3.7284:      7.5920:      7.9684:     -0.3764:      0.0001:    YES   
*:          27143:C[CH]1COC[CH](C)N1C[CH](OCC2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                                   :      3.9749:     10.3500:      8.2409:      2.1091:      0.0001:    YES   
*:          27148:CC(C)C1=CC(=C(C)C=C1O)C=NC2=CC(=C(O)C=C2C)C(C)C                                                                                                                                                                     :      5.8794:     11.3090:     10.3463:      0.9627:      0.0001:    YES   
*:          27167:CN(C)CCC(C(=O)NCC1=CC=CC=C1)C(=O)NCC2=CC=CC=C2                                                                                                                                                                      :      9.9453:     16.1310:     14.8413:      1.2897:      0.0001:    YES   
*:          27186:CCOC1=CC2=C(C=CN=C2C=C1)[CH](O)[CH]3C[CH]4CCN3C[CH]4CC                                                                                                                                                              :      7.8484:     14.8150:     12.5231:      2.2919:      0.0002:    YES   
*:          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   
*:          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   
*:          27263:C[CH]1CCCN1CCOC(=O)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                    :      3.6511:      7.6900:      7.8829:     -0.1929:      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   
*:          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   
*:          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   
*:          27352:CC[CH]1CCCN1CCOC(=O)[CH](C2CCCC2)C3=CC=CC=C3                                                                                                                                                                        :      3.6537:      7.6350:      7.8858:     -0.2508:      0.0001:    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   
*:          27411:CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1                                                                                                                                                                                  :      6.1686:      9.4800:     10.6660:     -1.1860:      0.0000:    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   
*:          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   
*:          27526:CCCCCCCCCCCCCCCCCC(=O)OCC=C                                                                                                                                                                                         :      0.1464:      1.6700:      4.0084:     -2.3384:      0.0000:    YES   
*:          27545:CCCCCCCCCCCCCCCCSC1=NCCCCN1                                                                                                                                                                                         :      1.7838:      6.1960:      5.8186:      0.3774:      0.0000:    YES   
*:          27557:CCCCCCCCN(CCCCCCCC)CCCC(=O)OC                                                                                                                                                                                       :      2.3561:      5.0920:      6.4513:     -1.3593:      0.0000:    YES   
*:          27576:O=C1C2=C(C=CC=C2)C(=O)C3=C1C4=C(C=CC=C4)C5=C3C=CC=C5                                                                                                                                                                :      4.6740:     10.5190:      9.0138:      1.5052:      0.0002:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          27771:C1OC2=CC=C(OCC3=CC=CC=C3)C=C2CN1CC4=CC=CC=C4                                                                                                                                                                        :      6.6997:      9.3510:     11.2532:     -1.9022:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          27920:C[CH](S[CH](C)C(=O)NN=C(C)C1=CC=CC=C1)C(=O)NN=C(C)C2=CC=CC=C2                                                                                                                                                       :      7.4361:     14.3810:     12.0674:      2.3136:      0.0001:    YES   
*:          27931:CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2                                                                                                                                                               :      6.3530:      9.3870:     10.8699:     -1.4829:      0.0001:    YES   
*:          27955:CCN(CCNC1=C2N=CC=CC2=CC(=C1)OC)CCC3=CC=CC=C3                                                                                                                                                                        :      8.9108:     14.5290:     13.6977:      0.8313:      0.0001:    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   
*:          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   
*:          28010:C1CCN(CC1)CCOC(COC2=CC=CC=C2)COC3=CC=CC=C3                                                                                                                                                                          :      4.8951:     10.7140:      9.2582:      1.4558:      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   
*:          28046:COC1=CC=CC(=C1OC)[CH](CC=C)OC(=O)[CH]2[CH](C=C(C)C)C2(C)C                                                                                                                                                           :      3.2796:      6.4190:      7.4722:     -1.0532:      0.0001:    YES   
*:          28060:O=C(SCCCCN1CCCC1)[CH]([CH]2CCCC=C2)C3=CC=CC=C3                                                                                                                                                                      :      2.7933:      8.0160:      6.9346:      1.0814:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          28204:CCCCOC1=CC=C(OCCCCCN2CCN(CC2)C(=O)OCC)C=C1                                                                                                                                                                          :      8.2851:     12.8630:     13.0060:     -0.1430:      0.0001:    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   
*:          28229:CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC)S(O)(=O)=O                                                                                                                                                                          :      4.4783:      8.0610:      8.7974:     -0.7364:      0.0000:    YES   
*:          28276:CCCCCCCCCCCCCCCCCC1=NC(CO)(CO)CO1                                                                                                                                                                                   :      2.5451:      8.1370:      6.6601:      1.4769:      0.0000:    YES   
*:          28284:CCCCCCCCCCCC(=O)OC[CH](C)CCC[CH](C)CC                                                                                                                                                                               :     -0.6722:      1.4180:      3.1034:     -1.6854:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          28452:CCN(CC)C1=CC=C(C=CC2=CC(=C3C=C(C)C=CC3=N2)C)C=C1                                                                                                                                                                    :      4.0336:      9.2680:      8.3057:      0.9623:      0.0001:    YES   
*:          28459:O[CH]([CH]1CCCCN1)C2=C3C=CC=CC3=NC(=C2)CCC4=CC=CC=C4                                                                                                                                                                :      6.6684:     14.9910:     11.2187:      3.7723:      0.0001:    YES   
*:          28467:C[CH](CN=C(CC(C)=O)C1=CC=CC=C1)N=C(CC(C)=O)C2=CC=CC=C2                                                                                                                                                              :      4.3691:     11.5330:      8.6767:      2.8563:      0.0001:    YES   
*:          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   
*:          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   
*:          28531:OC1=C(CN2CCOCC2)C=C(OCC3=CC=CC=C3)C=C1CN4CCOCC4                                                                                                                                                                     :     10.0981:     19.4250:     15.0103:      4.4147:      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   
*:          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   
*:          28573:OC(=O)C1=C2CN(COC2=C(O)C3=C1CN(CO3)C4CCCCC4)C5CCCCC5                                                                                                                                                                :     11.2921:     17.7640:     16.3303:      1.4337:      0.0003:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          28689:CCCCCCCCCCCCC1=CC=C(OC(=O)OCCCC)C=C1                                                                                                                                                                                :      2.1793:      1.8730:      6.2557:     -4.3827:      0.0000:    YES   
*:          28711:CCCCCCCCC(=O)OCCNC(=O)[CH](C)OC(=O)CCCCCCCC                                                                                                                                                                         :      6.5569:     10.0380:     11.0954:     -1.0574:      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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          28969:CCCCCCCCCCOC(=O)NC1C2=C(OC3=C1C=CC=C3)C=CC=C2                                                                                                                                                                       :      6.0726:      9.1430:     10.5599:     -1.4169:      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   
*:          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   
*:          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   
*:          29052:CCCCCN(CCCCC)C[CH](O)C1=C2C=CC=C3CCC(=C23)C=C1                                                                                                                                                                      :      5.0706:      7.8100:      9.4523:     -1.6423:      0.0001:    YES   
*:          29063:CC[N+](C)(CC)CCCC(C(=O)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2                                                                                                                                                               :      9.4724:     20.2860:     14.3186:      5.9674:      0.0001:    YES   
*:          29080:CCCCCCCN(CCCCCCC)C(=N)C1=C2C=CC=CC2=NC=C1                                                                                                                                                                           :      4.0043:      9.4700:      8.2734:      1.1966:      0.0001:    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   
*:          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   
*:          29133:CCCCCCCCCCCCCCCCCCC1=CC=CC=C1                                                                                                                                                                                       :     -2.3027:      0.1340:      1.3007:     -1.1667:      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   
*:          29174:CCCCCCCCOC(=O)CCOCCOCCC(=O)OCCCCCCCC                                                                                                                                                                                :      2.4638:      8.1510:      6.5703:      1.5807:      0.0000:    YES   
*:          29189:CCCCCCCCCCCCSCCCCCCCCCCCC                                                                                                                                                                                           :     -2.3559:      0.3980:      1.2420:     -0.8440:      0.0000:    YES   
*:          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   
*:          29329:CCN(CC)CCN[CH](CC1=CC=CC=C1)C2=C(OC)C=CC3=C2C=CC=C3                                                                                                                                                                 :      7.5698:     12.0160:     12.2152:     -0.1992:      0.0001:    YES   
*:          29350:CCCCN(CCCC)CCC[CH](O)C1=C2C=CC=CC2=NC3=C1C=CC=C3                                                                                                                                                                    :      6.8522:     13.7640:     11.4219:      2.3421:      0.0001:    YES   
*:          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   
*:          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   
*:          29414:CCOC(=O)N1CCN(CCCCCCOC2=CC=C(C=C2)C3CCCCC3)CC1                                                                                                                                                                      :      5.9149:     11.5800:     10.3856:      1.1944:      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   
*:          29432:CCCCN(CC)CCCCCCCCCCN1CCCC2=C1C=CC=C2                                                                                                                                                                                :      2.5706:      5.9630:      6.6884:     -0.7254:      0.0000:    YES   
*:          29437:CCN(CC)CC(=O)NC1=CC(=C(C)C(=C1)NC(=O)CN(CC)CC)NC(=O)CN(CC)CC                                                                                                                                                        :     16.9608:     22.1240:     22.5972:     -0.4732:      0.0001:    YES   
*:          29439:CCCCCCCCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C)C=C1                                                                                                                                                                          :      0.8734:      3.9590:      4.8121:     -0.8531:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          29643:CCOC(=O)NC1=CC=C(C=C1)C(=O)[CH]([CH](N2CCOCC2)C3=CC=CC=C3)N4CCOCC4                                                                                                                                                  :     12.3816:     20.8860:     17.5348:      3.3512:      0.0002:    YES   
*:          29668:COC(=O)C=C1CC[CH]2[CH]3CC=C4C=C(CC[C]4(C)[CH]3C(=O)C[C]12C)N5CCCC5                                                                                                                                                  :      4.8488:      9.7380:      9.2070:      0.5310:      0.0003:    YES   
*:          29685:CCN(CC)CC1=CC(=CC(=C1O)C2=CC=CC=C2)[CH]3C[CH](C)CC(C)(C)C3                                                                                                                                                          :      4.5362:      9.7100:      8.8615:      0.8485:      0.0001:    YES   
*:          29692:C[CH]1CC(C)(C)[N+](C)(CCC(C(=O)N(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)C1                                                                                                                                                    :      9.9782:     20.3950:     14.8777:      5.5173:      0.0001:    YES   
*:          29694:CCN(CC)C1=C(C)C(=CC=C1)NC(=O)OCCOC(=O)NC2=C(C)C(=CC=C2)N(CC)CC                                                                                                                                                      :     13.8957:     13.8860:     19.2086:     -5.3226:      0.0001:    YES   
*:          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   
*:          29712:CCCCCCN(CCCCCC)CCC[CH](O)C1=C2C=CC=CC2=CC=C1                                                                                                                                                                        :      3.7517:      9.3780:      7.9941:      1.3839:      0.0001:    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   
*:          29733:CCCCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC(=CC=C1)[N+]([O-])=O                                                                                                                                                               :      3.5866:      7.4380:      7.8116:     -0.3736:      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   
*:          29742:CCCCCCCCCCCCCCCCCCOC(=N)C1=CC(=C(O)C=C1)OC                                                                                                                                                                          :      3.7050:      8.7990:      7.9425:      0.8565:      0.0000:    YES   
*:          29751:CCCCCCCCCCCCCCCCNC(=S)NN=CC1=CC=C(C=C1)N(C)C                                                                                                                                                                        :      4.6341:      7.0790:      8.9697:     -1.8907:      0.0001:    YES   
*:          29755:CCCCCCCCCCCCCCCC[N+]1(C)CCC[CH]1C2=CN=CC=C2                                                                                                                                                                         :      5.5626:     14.8180:      9.9962:      4.8218:      0.0000:    YES   
*:          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   
*:          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   
*:          29769:CCCCCCCCCCCCCCCCCCCCCCCCCCO                                                                                                                                                                                         :     -2.9291:      2.2930:      0.6083:      1.6847:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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
*:          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   
*:          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   
*:          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   
*:          30104:O=C(OC(=O)[CH](C1CCCCC1)C2=CC=CC=C2)[CH](C3CCCCC3)C4=CC=CC=C4                                                                                                                                                       :      4.1128:      5.8700:      8.3934:     -2.5234:      0.0001:    YES   
*:          30112:CCC(C)(C)C1=CC=C(NC2=CC=C(NC3=CC=C(C=C3)C(C)(C)CC)C=C2)C=C1                                                                                                                                                         :      5.7120:      8.6180:     10.1613:     -1.5433:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          30221:CCCCCCCCCCCC(=O)OCCNC(=O)COC(=O)CCCCCCCCCCC                                                                                                                                                                         :      4.8757:      9.4230:      9.2367:      0.1863:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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
*:          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   
*:          30404:CC(=O)OC=C(C)[CH]1CC[CH]2[C]1(C)CC=C3[C]4(C)CC[CH](C[C]45C=C[C]23[CH]6[CH]5C(=O)OC6=O)OC(C)=O                                                                                                                       :      9.1807:      8.3170:     13.9961:     -5.6791:      1.0004:          No
*:          30413:CCN(CC)CCN(C)C[CH](N(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3                                                                                                                                                   :      8.7385:     16.6640:     13.5072:      3.1568:      0.0001:    YES   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          30616:CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                                                                                    :     -4.5683:     -0.4310:     -1.2040:      0.7730:      0.0000:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          30826:CCCCCCCCC=CCCCCCCCC(=O)OOC(=O)CCCCCCCC=CCCCCCCCC                                                                                                                                                                    :     -1.5000:      0.2180:      2.1882:     -1.9702:      0.0001:    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   
*:          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   
*:          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   
*:          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   
*:          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   
*:          31021:C[CH]1O[CH](C[CH](O)[CH]1O[CH]2C[CH](O)[CH](O[CH]3C[CH](O)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](C)O3)[CH](C)O2)O[CH]5CC[C]6(C)[CH](CC[CH]7[CH]6C[CH](O)[C]8(C)[CH](CC[C]78O)C9=CC(=O)OC9)C5                 :     30.0264:     34.3700:     37.0416:     -2.6716:      3.0023:          No

The number of outliers is 5
