
List of molecules among the 133885 GDB9 molecules for which the Corina generated Cartesian coordinates and the B3LYP/6-31G(2df,p) equilibrium geometry lead to 
different SMILES and InChI strings when parsed through the program Openbabel. Given are the indices of these molecules in the database, the original GDB17 
SMILES, the SMILES generated from the Cartesian coordinates using Openbabel, as well as the L1 norm of the difference between the Coulomb matrices (D_IJ in au) 
corresponding to the Corina and B3LYP coordinates.  

==============================================================================================================================================================
#   Index                           GDB17 SMILES                         SMILES for B3LYP XYZ              SMILES for Corina generated XYZ              D_IJ
==============================================================================================================================================================
      58                               NC(=N)C#N                                    NC(=N)C#N                             [NH]C(=[NH2])C#N            6.036217
      61                               NC(=N)C=O                                    NC(=N)C=O                             [NH]C(=[NH2])C=O            5.631463
      80                        [NH3+]CC([O-])=O                                     NCC(=O)O                               [NH3]CC(=O)[O]            10.09360
     185                              N=C1NC=CO1                            [NH][C@@H]1NC=CO1                                 N=c1occ[nH]1            1.588400
     186                              N=C1OC=CO1                            [NH][C@@H]1OC=CO1                                    N=c1occo1            1.785040
     245                              NC(=N)NC=O                                   NC(=N)NC=O                            [NH]C(=[NH2])NC=O            4.503399
     267                       C[NH2+]CC([O-])=O                                    CNCC(=O)O                              C[NH2]CC(=O)[O]            8.290945
     280                            CC(=O)C(N)=N                                 NC(=N)C(=O)C                          [NH]C(=[NH2])C(=O)C            10.12159
     286                     CC([NH3+])C([O-])=O                              C[C@H](C(=O)O)N                        C[C@H](C(=O)[O])[NH3]            12.34491
     752                              N=C1NC=NO1                             [NH][C@H]1NC=NO1                                 N=c1onc[nH]1            5.453974
     753                              N=C1NN=NN1                            [NH][C@@H]1NN=NN1                              N=c1[nH]nn[nH]1            1.969069
     754                              N=C1OC=NO1                            [NH][C@@H]1ON=CO1                                    N=c1onco1            5.516224
     755                              N=C1ON=NO1                            [NH][C@@H]1ON=NO1                                    N=c1onno1            5.162241
     881                           CC1=CNC(=N)O1                         CC1=CN[C@@H](O1)[NH]                              Cc1c[nH]c(=N)o1            2.128639
     884                           CC1=COC(=N)N1                         CC1=CO[C@@H](N1)[NH]                              Cc1coc(=N)[nH]1            1.658691
     885                           CC1=COC(=N)O1                          CC1=CO[C@H](O1)[NH]                                 Cc1coc(=N)o1            2.221851
     888                           NC1=CNC(=N)O1                         [NH][C@@H]1NC=C(O1)N                              Nc1c[nH]c(=N)o1            2.178052
     891                           NC1=COC(=N)O1                         [NH][C@@H]1OC=C(O1)N                                 Nc1coc(=N)o1            2.137957
     894                           OC1=CNC(=N)O1                          [NH][C@H]1NC=C(O1)O                              Oc1c[nH]c(=N)o1            2.276974
     897                           OC1=COC(=N)N1                          [NH][C@H]1NC(=CO1)O                              Oc1coc(=N)[nH]1            1.736408
     898                           OC1=COC(=N)O1                          [NH][C@H]1OC(=CO1)O                                 Oc1coc(=N)o1            2.413544
     906                            N=C1C=COC=N1                               [NH]C1=CCOC=N1                                   N=c1ccocn1            1.854791
     907                            N=C1N=CNC=N1                               [NH]C1=NCNC=N1                                N=c1nc[nH]cn1            22.33349
     908                            N=C1N=COC=N1                          [NH][C@@H]1N=COC=N1                                   N=c1ncocn1            21.21309
     914                            N=C1NC=NC=N1                               [NH]C1=NC=NCN1                                N=c1ncnc[nH]1            7.051838
    1003                             CN1C=COC1=N                           CN1C=CO[C@@H]1[NH]                                   Cn1ccoc1=N            7.747874
    1102                  CC(C)([NH3+])C([O-])=O                               OC(=O)C(N)(C)C                         [O]C(=O)C([NH3])(C)C            13.85569
    1115                           CC(=O)NC(N)=N                                NC(=N)NC(=O)C                         [NH]C(=[NH2])NC(=O)C            11.23965
    1117                   NC(=[NH2+])CC([O-])=O                        [CH2]C(=[NH2])N.O=C=O                          NC(=[NH2])CC(=O)[O]            22.27789
    1126                    CC([NH3+])CC([O-])=O                             C[C@H](CC(=O)O)N                       C[C@H](CC(=O)[O])[NH3]            7.726201
    1129                     C[NH+](C)CC([O-])=O                                 CN(CC(=O)O)C                            C[NH](CC(=O)[O])C            10.70834
    1232                     [O-]C(=O)CNC=[NH2+]                                  NC=NCC(=O)O                            [O]C(=O)CNC=[NH2]            36.50570
    1259                      NC=[NH+]CC([O-])=O                                  NC=NCC(=O)O                            [O]C(=O)CNC=[NH2]            36.24233
    1265                     [NH3+]CC#CC([O-])=O                                  NCC#CC(=O)O                            [NH3]CC#CC(=O)[O]            10.17933
    1281                      CC[NH2+]CC([O-])=O                                   CCNCC(=O)O                             CC[NH2]CC(=O)[O]            9.170403
    1284                      C[NH2+]CCC([O-])=O                                   CNCCC(=O)O                             C[NH2]CCC(=O)[O]            14.01778
    1290                      [NH3+]CCCC([O-])=O                                   NCCCC(=O)O                             [NH3]CCCC(=O)[O]            18.66856
    1584                          NC(=N)C(=O)C#C                               NC(=N)C(=O)C#C                        [NH]C(=[NH2])C(=O)C#C            1.895287
    1585                          NC(=N)C(=O)C#N                               NC(=N)C(=O)C#N                        [NH]C(=[NH2])C(=O)C#N            1.811070
    1588                          NC(=N)C(=O)C=O                               NC(=N)C(=O)C=O                        [NH]C(=[NH2])C(=O)C=O            1.779035
    1596                           NC(=N)C(O)C#N                            NC(=N)[C@H](C#N)O                     [NH]C(=[NH2])[C@H](C#N)O            7.136924
    1600                   [NH3+]C(C#C)C([O-])=O                            N[C@H](C(=O)O)C#C                      [NH3][C@H](C(=O)[O])C#C            13.27150
    1637                           CN(C=O)C(N)=N                                CN(C(=N)N)C=O                         CN(C(=[NH2])[NH])C=O            7.794703
    1645                           CCC(=O)C(N)=N                                CCC(=O)C(=N)N                         CCC(=O)C(=[NH2])[NH]            2.137097
    1652                           COC(=O)C(N)=N                                COC(=O)C(=N)N                         COC(=O)C(=[NH2])[NH]            2.198262
    1654                           NC(=N)C(=O)CO                                NC(=N)C(=O)CO                         [NH]C(=[NH2])C(=O)CO            2.031947
    1675                    CCC([NH3+])C([O-])=O                             CC[C@H](C(=O)O)N                       CC[C@H](C(=O)[O])[NH3]            13.06905
    1680                    C[NH2+]C(C)C([O-])=O                            C[C@@H](C(=O)O)NC                      C[C@@H](C(=O)[O])[NH2]C            13.91961
    1684                    [NH3+]C(CO)C([O-])=O                            OC[C@@H](C(=O)O)N                      OC[C@@H](C(=O)[O])[NH3]            13.85054
    1685                    NC(C[NH3+])C([O-])=O                             N[C@H](C(=O)O)CN                       N[C@H](C(=O)[O])C[NH3]            17.24594
    1686                    [NH3+]CC(O)C([O-])=O                             NC[C@H](C(=O)O)O                       [NH3]C[C@H](C(=O)[O])O            14.43758
    1806                  [NH3+]C1(CC1)C([O-])=O                               OC(=O)C1(N)CC1                         [O]C(=O)C1([NH3])CC1            7.127893
    1994                    [O-]C(=O)CC1C[NH2+]1                             OC(=O)C[C@H]1CN1                       [O]C(=O)C[C@H]1C[NH2]1            7.843359
    2356                    [O-]C(=O)C1CC[NH2+]1                             OC(=O)[C@H]1CCN1                       [O]C(=O)[C@H]1CC[NH2]1            7.171507
    2357                    [O-]C(=O)C1C[NH2+]C1                                 OC(=O)C1CNC1                           [O]C(=O)C1C[NH2]C1            12.60798
    2386                    [NH3+]C1CC1C([O-])=O                         N[C@H]1C[C@H]1C(=O)O                   [NH3][C@H]1C[C@H]1C(=O)[O]            8.873122
    3704                           CC1=NOC(=N)O1                         CC1=NO[C@@H](O1)[NH]                                 Cc1noc(=N)o1            23.19828
    3751                             CN1C=NOC1=N                           CN1C=NO[C@@H]1[NH]                                   Cn1cnoc1=N            32.97848
    3763                             CN1N=COC1=N                          CN1[C@H]([NH])OC=N1                                   Cn1ncoc1=N            1.804659
    3771                             CN1N=NNC1=N                            CN1N=NN[C@H]1[NH]                                Cn1nn[nH]c1=N            2.478519
    3773                             CN1N=NOC1=N                           CN1N=NO[C@@H]1[NH]                                   Cn1nnoc1=N            47.50930
    3831                            N=C1C=NNC=N1                               [NH]C1=NCNN=C1                                N=c1cn[nH]cn1            39.76283
    3838                            N=C1N=CON=N1                            [NH][C][N]C=O.N#N                             [NH]C1=N[N]OC=N1            50.99306
    3842                            N=C1NN=CC=N1                                 [NH]C1NCCNN1                               [NH]C1=NCC=NN1            22.58177
    3885                           NC1=NOC(=N)N1                         [NH][C@@H]1ON=C(N1)N                              Nc1noc(=N)[nH]1            5.839205
    3886                           NC1=NOC(=N)O1                          [NH][C@H]1ON=C(O1)N                                 Nc1noc(=N)o1            24.15656
    3891                     [NH3+]CC1=N[N-]N=N1                                 NCc1nnn[nH]1                             [NH3]Cc1nnn[nH]1            24.79379
    3895                            O=C1C=CON=N1                            [O][C][CH]C=O.N#N                                   O=c1cconn1            35.63872
    3899                            O=C1N=CON=N1                                 O=CN=C=O.N#N                                   O=c1nconn1            53.14760
    3941                           OC1=NNC(=N)N1                         [NH][C@@H]1NC(=NN1)O                           Oc1n[nH]c(=N)[nH]1            22.48692
    3945                           OC1=NOC(=N)O1                         [NH][C@@H]1OC(=NO1)O                                 Oc1noc(=N)o1            24.61596
    4010                    C[NH2+]CC(C=O)=N[O-]                              CNC[C](C=O)N[O]                           C[NH2]CC(=N[O])C=O            32.62044
    4232                          NC(=N)C(F)(F)F                               NC(=N)C(F)(F)F                        [NH]C(=[NH2])C(F)(F)F            4.819105
    4239                         N=C1NC(=N)C=CO1                     [NH][C@@H]1OCC=C(N1)[NH]                            N=C1OCC=C(N1)[NH]            2.303502
    4240                         N=C1NC(=N)N=CO1                 [NH][C@H]1OC=N[C@@H](N1)[NH]                            N=c1ncoc(=N)[nH]1            2.578808
    4266                         CC1=NC(=N)N=CN1                       C[C@@H]1NC=NC(=N1)[NH]                             Cc1nc(=N)nc[nH]1            2.409085
    4267                         CC1=NC(=N)N=CO1                       CC1=N[C@@H](N=CO1)[NH]                                Cc1nc(=N)nco1            40.09121
    4276                         NC1=NC(=N)C=CO1                        N[C@H]1OC=CC(=N1)[NH]                                Nc1nc(=N)cco1            2.383421
    4277                  NC1=[NH+]C(=N)N=C[N-]1                        N[C@H]1N=CN=C(N1)[NH]                             Nc1ncnc(=N)[nH]1            31.41432
    4278                         NC1=NC(=N)N=CO1                        N[C@H]1OC=NC(=N1)[NH]                                Nc1nc(=N)nco1            9.498572
    4290                         OC1=NC(=N)C=CN1                        [NH]C1=N[C@H](NC=C1)O                            OC1=NC(=CCN1)[NH]            1.783895
    4291                         OC1=NC(=N)C=CO1                            OC1=NC(=CCO1)[NH]                                Oc1nc(=N)cco1            2.604106
    4292                         OC1=NC(=N)N=CN1                       [NH]C1=N[C@@H](O)NC=N1                             Oc1nc(=N)nc[nH]1            2.484245
    4293                         OC1=NC(=N)N=CO1                       [NH][C@@H]1N=C(O)OC=N1                                Oc1nc(=N)nco1            2.837341
    4303                         CC1=NC(=N)NC=N1                       C[C@@H]1N=C([NH])NC=N1                             Cc1nc(=N)[nH]cn1            29.97388
    4329                         OC1=NC(=N)NC=N1                            [NH]C1=NC(=NCN1)O                       [NH]C1=N[C@@H](N=CN1)O            2.240187
    4392                         CC1=NC=CC(=N)O1                            [NH]C1=CCN=C(O1)C                                Cc1nccc(=N)o1            39.31768
    4395                         CC1=NC=NC(=N)N1                        C[C@H]1N=CN=C(N1)[NH]                             Cc1ncnc(=N)[nH]1            2.387312
    4396                         CC1=NC=NC(=N)O1                       C[C@@H]1N=CN=C(O1)[NH]                            CC1=NCN=C(O1)[NH]            2.736436
    4422                         OC1=NC=CC(=N)N1                            [NH]C1=CCN=C(N1)O                             Oc1nccc(=N)[nH]1            2.059161
    4423                         OC1=NC=CC(=N)O1                            [NH]C1=CCN=C(O1)O                                Oc1nccc(=N)o1            2.671334
    4427                         OC1=NC=NC(=O)O1                           O=C=[N]=C[N]C(=O)O                                Oc1ncnc(=O)o1            43.96562
    4429                        CC1=C(C)OC(=N)N1                       [NH][C@H]1OC(=C(N1)C)C                           N=c1[nH]c(c(o1)C)C            2.169616
    4430                        CC1=C(C)OC(=N)O1                      [NH][C@@H]1OC(=C(O1)C)C                                Cc1oc(=N)oc1C            6.694668
    4435                        CC1=C(N)OC(=N)N1                      [NH][C@@H]1NC(=C(O1)N)C                             Nc1oc(=N)[nH]c1C            9.892618
    4436                        CC1=C(N)OC(=N)O1                      [NH][C@@H]1OC(=C(O1)C)N                              N=c1oc(c(o1)C)N            24.28270
    4439                        CC1=C(O)NC(=N)O1                      [NH][C@@H]1NC(=C(O1)C)O                             Cc1oc(=N)[nH]c1O            2.217198
    4441                        CC1=C(O)OC(=N)O1                      [NH][C@@H]1OC(=C(O1)C)O                              N=c1oc(c(o1)C)O            2.353085
    4444                        NC1=C(N)OC(=N)N1                      [NH][C@@H]1OC(=C(N1)N)N                           N=c1[nH]c(c(o1)N)N            9.911494
    4445                        NC1=C(N)OC(=N)O1                      [NH][C@@H]1OC(=C(O1)N)N                                Nc1oc(=N)oc1N            13.15412
    4450                        NC1=C(O)OC(=N)N1                      [NH][C@@H]1NC(=C(O1)O)N                             Oc1oc(=N)[nH]c1N            2.177737
    4451                        NC1=C(O)OC(=N)O1                      [NH][C@@H]1OC(=C(O1)N)O                              N=c1oc(c(o1)N)O            9.804340
    4555                          CN1C=C(C)OC1=N                       CC1=CN([C@H](O1)[NH])C                              Cc1cn(c(=N)o1)C            1.989097
    4558                          CN1C=C(N)OC1=N                      NC1=CN([C@@H](O1)[NH])C                                Cn1cc(oc1=N)N            2.155060
    4561                          CN1C=C(O)OC1=N                         CN1C=C(O[C@H]1[NH])O                                Cn1cc(oc1=N)O            2.270764
    4607                         NC1=COC(=N)C=C1                            [NH]C1=CC=C(CO1)N                            NC1=COC(=CC1)[NH]            2.305794
    4613                         OC1=CNC(=N)C=N1                            [NH]C1=CN=C(CN1)O                             Oc1c[nH]c(=N)cn1            2.042197
    4623                         CN1C=NC(=N)N=C1                            CN1CN=C(N=C1)[NH]                                N=c1ncn(cn1)C            2.761573
    4625                         N=C1NC(=CO1)C#C                        [NH][C@H]1NC(=CO1)C#C                            N=c1occ([nH]1)C#C            1.710520
    4626                         N=C1NC=C(O1)C#C                       [NH][C@@H]1NC=C(O1)C#C                            N=c1oc(c[nH]1)C#C            1.843883
    4627                         N=C1NC=C(O1)C#N                       [NH][C@@H]1NC=C(O1)C#N                            N=c1oc(c[nH]1)C#N            33.04949
    4628                         N=C1OC=C(O1)C#C                       [NH][C@@H]1OC(=CO1)C#C                               N=c1oc(co1)C#C            1.939296
    4629                         N=C1OC=C(O1)C#N                       [NH][C@@H]1OC(=CO1)C#N                               N=c1oc(co1)C#N            1.912968
    4635                         N=C1NC=C(O1)C=O                       [NH][C@@H]1NC=C(O1)C=O                            N=c1oc(c[nH]1)C=O            1.885485
    4636                         N=C1OC=C(O1)C=O                       [NH][C@@H]1OC(=CO1)C=O                               N=c1oc(co1)C=O            1.965683
    4807                  [NH3+]CC1=CC([O-])=CO1                        O=C1[CH]OC(=C)[CH]1.N                           [NH3]Cc1cc(co1)[O]            43.95153
    4871                  [NH3+]CC1=CC=C([O-])O1                             C=C1C=CC(=O)O1.N                        [NH3]CC1=C[CH]C(=O)O1            27.38015
    4872                  [NH3+]CC1=CN=C([O-])O1                             C=C1C=NC(=O)O1.N                         [NH3]Cc1c[nH]c(=O)o1            26.76632
    4876                          CCC1=CNC(=N)O1                         CCC1=CN[C@H](O1)[NH]                             CCc1c[nH]c(=N)o1            2.674060
    4879                          CCC1=COC(=N)N1                         CCC1=CO[C@H](N1)[NH]                             CCc1coc(=N)[nH]1            1.976975
    4880                          CCC1=COC(=N)O1                         CCC1=CO[C@H](O1)[NH]                                CCc1coc(=N)o1            2.814395
    4883                          CNC1=CNC(=N)O1                        CNC1=CN[C@@H](O1)[NH]                             CNc1c[nH]c(=N)o1            2.494312
    4885                          CNC1=COC(=N)O1                        CNC1=CO[C@@H](O1)[NH]                                CNc1coc(=N)o1            2.739600
    4888                          COC1=CNC(=N)O1                        COC1=CN[C@@H](O1)[NH]                             COc1c[nH]c(=N)o1            2.580442
    4891                          COC1=COC(=N)N1                         COC1=CO[C@H](N1)[NH]                             COc1coc(=N)[nH]1            42.07659
    4892                          COC1=COC(=N)O1                         COC1=CO[C@H](O1)[NH]                                COc1coc(=N)o1            2.539748
    4895                          OCC1=CNC(=N)O1                        [NH][C@@H]1NC=C(O1)CO                             OCc1c[nH]c(=N)o1            2.691705
    4898                          OCC1=COC(=N)N1                        [NH][C@@H]1NC(=CO1)CO                             OCc1coc(=N)[nH]1            9.840714
    4899                          OCC1=COC(=N)O1                         [NH][C@H]1OC(=CO1)CO                                OCc1coc(=N)o1            6.713877
    4939                  [NH3+]CC1=COC([O-])=C1                               NCC1=COC(=O)C1                        [NH3]CC1=COC(=O)[CH]1            7.742121
    4940                  [NH3+]CC1=COC([O-])=N1                             NCc1coc(=O)[nH]1                        [NH3]CC1=NC(=O)O[CH]1            7.881709
    4997                           CC1=CN=COC1=N                            CC1=C([NH])OC=NC1                                  Cc1cncoc1=N            2.523043
    5003                           NC1=CC=COC1=N                            [NH]C1=C(N)CC=CO1                                  N=c1occcc1N            7.568133
    5006                           NC1=CN=COC1=N                            [NH]C1=C(N)CN=CO1                                  Nc1cncoc1=N            7.589966
    5011                           OC1=CC=COC1=N                            OC1=C([NH])OC=CC1                                  N=c1occcc1O            2.850392
    5013                           OC1=CN=CNC1=N                            OC1=C([NH])NC=NC1                               Oc1cnc[nH]c1=N            26.34572
    5014                           OC1=CN=COC1=N                            OC1=C([NH])OC=NC1                                  Oc1cncoc1=N            6.594616
    5016                           OC1=NC=CNC1=N                            [NH]C1=C(O)N=CCN1                               N=c1[nH]ccnc1O            1.981295
    5020                           CC1=CNC=NC1=N                              CC1=CNCN=C1[NH]                            CC1=C([NH])N=CNC1            1.930144
    5023                           CC1=COC=NC1=N                            CC1=C([NH])N=COC1                                  Cc1cocnc1=N            1.834324
    5026                           NC1=CNC=NC1=N                              [NH]C1=NCNC=C1N                            [NH]C1=C(N)CNC=N1            9.933395
    5032                           OC1=CNC=NC1=N                              OC1=CNCN=C1[NH]                            OC1=C([NH])N=CNC1            34.03142
    5034                   [O-]C1=COC=CC1=[NH2+]                            N[C]1C=CO[CH]C1=O                               NC1=CCOC=C1[O]            4.400425
    5040                           CN1C=NC=NC1=N                              CN1CN=CN=C1[NH]                                  Cn1cncnc1=N            2.263643
    5100                          CN1C(=N)OC=C1C                         CN1[C@H]([NH])OC=C1C                                Cn1c(C)coc1=N            1.773153
    5101                          CN1C(=N)OC=C1O                         CN1[C@H]([NH])OC=C1O                                Cn1c(O)coc1=N            2.324490
    5279                         NC(=N)C1=CC=CO1                                NC(=N)c1ccco1                         [NH]C(=[NH2])c1ccco1            14.67638
    5280                         NC(=N)C1=CN=CO1                                NC(=N)c1cnco1                         [NH]C(=[NH2])c1cnco1            10.10054
    5281                         NC(=N)C1=NC=CO1                                NC(=N)c1ncco1                         [NH]C(=[NH2])c1ncco1            2.191705
    5292                         NC(=N)C1=COC=N1                                NC(=N)c1cocn1                         [NH]C(=[NH2])c1cocn1            2.246388
    5367                           CN=C1C=CNC=N1                               C[N]C1=NCNC=C1                               C[N]C1=CCNC=N1            24.90071
    5370                           CN=C1N=CNC=N1                               C[N]C1=NCNC=N1                               CN=c1nc[nH]cn1            48.11893
    5373                           CN=C1NC=NC=N1                               C[N]C1=NC=NCN1                               CN=c1ncnc[nH]1            2.742095
    5374                           CN=C1OC=CC=C1                               C[N]C1=CCC=CO1                                  CN=c1cccco1            7.507562
    5418                           N=C1NC=CN1C=O                         [NH][C@@H]1NC=CN1C=O                              N=c1[nH]ccn1C=O            1.991999
    5419                           N=C1OC=CN1C=O                         [NH][C@@H]1OC=CN1C=O                                 N=c1occn1C=O            2.000812
    5557                  [NH3+]CC1=C([O-])C=CO1                               C=C1OC=CC1=O.N                             [NH3]Cc1occc1[O]            35.49056
    5598                  [NH3+]CC1=C([O-])OC=C1                                   NCc1ccoc1O                           [NH3]C[C]1C=COC1=O            8.191265
    5599                  [NH3+]CC1=C([O-])OC=N1                               O=C1OC=NC1=C.N                           [NH3]C[C]1N=COC1=O            25.20800
    5631                    [NH3+]CC1=COC=C1[O-]                                   NCc1cocc1O                             [NH3]Cc1cocc1[O]            7.967447
    5642                            CCN1C=COC1=N                           CCN1C=CO[C@H]1[NH]                                  CCn1ccoc1=N            1.687344
    5730                          N=C1OC=C2CCN12                    [NH][C@@H]1OC[C@@H]2N1CC2                           N=C1O[CH][C]2N1CC2            7.304731
    6006                CC([NH3+])(C#C)C([O-])=O                          C[C@](C(=O)O)(C#C)N                    C[C@](C(=O)[O])(C#C)[NH3]            14.56729
    6009                        CC(O)(C#N)C(N)=N                          C[C@](C(=N)N)(C#N)O                   C[C@](C(=[NH2])[NH])(C#N)O            6.804084
    6035                 CC(N)(C[NH3+])C([O-])=O                           C[C@](C(=O)O)(CN)N                     C[C@](C(=O)[O])(C[NH3])N            15.13502
    6036                 CC([NH3+])(CO)C([O-])=O                           OC[C@](C(=O)O)(N)C                     OC[C@](C(=O)[O])([NH3])C            14.40019
    6037                 CC(O)(C[NH3+])C([O-])=O                           C[C@](C(=O)O)(CN)O                     C[C@](C(=O)[O])(C[NH3])O            15.81947
    6041                 CCC(C)([NH3+])C([O-])=O                           C[C@](C(=O)O)(CC)N                     C[C@](C(=O)[O])(CC)[NH3]            14.61999
    6044                 C[NH2+]C(C)(C)C([O-])=O                              CNC(C(=O)O)(C)C                        C[NH2]C(C(=O)[O])(C)C            15.22085
    6061                   CC(N)=[NH+]CC([O-])=O                               OC(=O)CN=C(N)C                         CC(=[NH2])NCC(=O)[O]            6.511813
    6062                   NC(N)=[NH+]CC([O-])=O                               OC(=O)CN=C(N)N                         NC(=[NH2])NCC(=O)[O]            8.781085
    6063                  CC(=[NH2+])NCC([O-])=O                               OC(=O)CN=C(N)C                         CC(=[NH2])NCC(=O)[O]            8.905279
    6073                  NC(=[NH2+])CCC([O-])=O                               NC(=N)CCC(=O)O                         NC(=[NH2])CCC(=O)[O]            17.68927
    6074                  NC(=[NH2+])NCC([O-])=O                               OC(=O)CN=C(N)N                         NC(=[NH2])NCC(=O)[O]            9.173588
    6081                  CC([NH3+])C#CC([O-])=O                           C[C@H](C#CC(=O)O)N                     C[C@H](C#CC(=O)[O])[NH3]            10.95945
    6093                   CC(C)[NH2+]CC([O-])=O                                CC(NCC(=O)O)C                          CC([NH2]CC(=O)[O])C            10.75029
    6096                   CC([NH3+])CCC([O-])=O                            C[C@H](CCC(=O)O)N                      C[C@H](CCC(=O)[O])[NH3]            16.50713
    6103                    C[NH+](C)CCC([O-])=O                                CN(CCC(=O)O)C                           C[NH](CCC(=O)[O])C            16.44283
    6245                         NC(=N)NC(=O)C#C                              NC(=N)NC(=O)C#C                       [NH]C(=[NH2])NC(=O)C#C            11.34422
    6253                         NC(=N)NC(=O)C=O                              NC(=N)NC(=O)C=O                       [NH]C(=[NH2])NC(=O)C=O            8.997913
    6314                  [NH3+]C(CC([O-])=O)C#C                           N[C@H](C#C)CC(=O)O                     [NH3][C@H](C#C)CC(=O)[O]            7.406751
    6324                  CN(CC([O-])=O)C=[NH2+]                            CN1CC(=O)O[C@H]1N                         CN(C=[NH2])CC(=O)[O]            23.13316
    6330                   C[NH+]=C(N)CC([O-])=O                       CNC(=[NH2])[CH2].O=C=O                         CNC(=[NH2])CC(=O)[O]            21.36736
    6344                          CCC(=O)NC(N)=N                               CCC(=O)NC(=N)N                        CCC(=O)NC(=[NH2])[NH]            11.72798
    6346                  CNC(=[NH2+])CC([O-])=O                       CNC(=[NH2])[CH2].O=C=O                         CNC(=[NH2])CC(=O)[O]            32.18605
    6358                          COC(=O)NC(N)=N                               COC(=O)NC(=N)N                        COC(=O)NC(=[NH2])[NH]            21.71021
    6360                          NC(=N)NC(=O)CO                               NC(=N)NC(=O)CO                        [NH]C(=[NH2])NC(=O)CO            12.48623
    6385                   CC(C[NH3+])CC([O-])=O                           C[C@@H](CN)CC(=O)O                     C[C@@H](C[NH3])CC(=O)[O]            22.62574
    6398                   CCC([NH3+])CC([O-])=O                            CC[C@H](CC(=O)O)N                      CC[C@H](CC(=O)[O])[NH3]            8.232232
    6401                    CC[NH+](C)CC([O-])=O                                CN(CC)CC(=O)O                           C[NH](CC)CC(=O)[O]            11.56161
    6402                   C[NH2+]C(C)CC([O-])=O                            C[C@H](NC)CC(=O)O                      C[C@H]([NH2]C)CC(=O)[O]            7.625856
    6406                   [NH3+]C(CO)CC([O-])=O                           OC[C@@H](CC(=O)O)N                     OC[C@@H](CC(=O)[O])[NH3]            8.050372
    6407                   NCC([NH3+])CC([O-])=O                            N[C@H](CN)CC(=O)O                      [NH3][C@H](CN)CC(=O)[O]            8.640539
    6408                   [NH3+]CC(O)CC([O-])=O                            NC[C@H](CC(=O)O)O                      [NH3]C[C@H](CC(=O)[O])O            46.86399
    6493                 CC1(CC([O-])=O)C[NH2+]1                          C[C@@]1(CC(=O)O)CN1                    C[C@@]1(CC(=O)[O])C[NH2]1            11.85458
    6497                 [NH3+]C1(CC([O-])=O)CC1                              OC(=O)CC1(N)CC1                        [O]C(=O)CC1([NH3])CC1            9.444906
    6665                    [O-]C(=O)C[NH2+]CC#C                                 C#CCNCC(=O)O                           C#CC[NH2]CC(=O)[O]            9.267239
    6684                    [O-]C(=O)C[NH2+]CC=O                                 O=CCNCC(=O)O                           O=CC[NH2]CC(=O)[O]            9.841095
    6723                     C[NH+]=CNCC([O-])=O                                 CNC=NCC(=O)O                             CN[CH]NCC(=O)[O]            6.647155
    6726                     NC=[NH+]CCC([O-])=O                                N[C]NCCC(=O)O                           [O]C(=O)CCNC=[NH2]            27.07776
    6733                    [NH3+]CC#CCC([O-])=O                        [CH2]C#C[CH2].O=C=O.N                           [NH3]CC#CCC(=O)[O]            25.72257
    6742                     CNC=[NH+]CC([O-])=O                                 CNC=NCC(=O)O                             CN[CH]NCC(=O)[O]            6.561465
    6751                    C[NH2+]CC#CC([O-])=O                                 CNCC#CC(=O)O                           C[NH2]CC#CC(=O)[O]            11.36931
    6755                    [NH3+]CCC#CC([O-])=O                                 NCCC#CC(=O)O                           [NH3]CCC#CC(=O)[O]            16.50533
    6773                     CCC[NH2+]CC([O-])=O                                  CCCNCC(=O)O                            CCC[NH2]CC(=O)[O]            10.01249
    6776                     CC[NH2+]CCC([O-])=O                                  CCNCCC(=O)O                            CC[NH2]CCC(=O)[O]            16.27072
    6779                     C[NH2+]CCCC([O-])=O                                  CNCCCC(=O)O                            C[NH2]CCCC(=O)[O]            27.59901
    6790                     [NH3+]CCCCC([O-])=O                                  NCCCCC(=O)O                            [NH3]CCCCC(=O)[O]            42.92208
    6791                     NCC[NH2+]CC([O-])=O                                  NCCNCC(=O)O                            NCC[NH2]CC(=O)[O]            10.89613
    6792                     [NH3+]CCOCC([O-])=O                                  NCCOCC(=O)O                            [NH3]CCOCC(=O)[O]            22.68301
    6793                     OCC[NH2+]CC([O-])=O                                  OCCNCC(=O)O                            OCC[NH2]CC(=O)[O]            10.15780
    7120                   C[NH2+]CC(=O)[CH-]C=O                                 CNCC(=CC=O)O                          C[NH2]CC(=O)[CH]C=O            7.503735
    7207                         CC#CC(=O)C(N)=N                              CC#CC(=O)C(=N)N                       CC#CC(=O)C(=[NH2])[NH]            1.946090
    7215                  CC#CC([NH3+])C([O-])=O                           CC#C[C@H](C(=O)O)N                     CC#C[C@H](C(=O)[O])[NH3]            14.37562
    7224                         NC(=N)C(=O)CC#C                              NC(=N)C(=O)CC#C                       [NH]C(=[NH2])C(=O)CC#C            25.58119
    7225                         NC(=N)C(=O)CC#N                              NC(=N)C(=O)CC#N                       [NH]C(=[NH2])C(=O)CC#N            9.368969
    7234                         NC(=N)C(=N)OC=O                          [NH][C](C(=N)N)OC=O                       [NH]C(=[NH2])C(=N)OC=O            8.459016
    7235                         NC(=N)C(=O)CC=O                              NC(=N)C(=O)CC=O                       [NH]C(=[NH2])C(=O)CC=O            5.221142
    7236                         NC(=N)C(=O)NC=N                              N=CNC(=O)C(=N)N                       N=CNC(=O)C(=[NH2])[NH]            52.66031
    7237                         NC(=N)C(=O)NC=O                              NC(=N)C(=O)NC=O                       [NH]C(=[NH2])C(=O)NC=O            5.850399
    7238                         NC(=N)C(=O)OC=N                         [NH][CH]OC(=O)C(=N)N                       N=COC(=O)C(=[NH2])[NH]            11.64041
    7245                 [O-]C(=O)C(=N)NC=[NH2+]                         [NH]C(=[N]=CN)C(=O)O                        [O]C(=O)C(=N)NC=[NH2]            15.41694
    7301                  [NH3+]C(CC#C)C([O-])=O                           N[C@H](C(=O)O)CC#C                     [NH3][C@H](C(=O)[O])CC#C            14.01920
    7306                  CC(NC=[NH2+])C([O-])=O                           C[C@H](C(=O)O)N=CN                     C[C@H](C(=O)[O])NC=[NH2]            6.811508
    7316                   CC([NH+]=CN)C([O-])=O                           C[C@H](C(=O)O)N=CN                     C[C@H](C(=O)[O])NC=[NH2]            7.881291
    7323                          CCCC(=O)C(N)=N                               CCCC(=O)C(=N)N                        CCCC(=O)C(=[NH2])[NH]            2.441828
    7328                          CCNC(=O)C(N)=N                               CCNC(=O)C(=N)N                        CCNC(=O)C(=[NH2])[NH]            3.632590
    7333                          CCOC(=O)C(N)=N                               CCOC(=O)C(=N)N                        CCOC(=O)C(=[NH2])[NH]            2.345377
    7337                          COCC(=O)C(N)=N                               COCC(=O)C(=N)N                        COCC(=O)C(=[NH2])[NH]            47.70925
    7339                          NC(=N)C(=O)CCO                               NC(=N)C(=O)CCO                        [NH]C(=[NH2])C(=O)CCO            10.00011
    7360                   CC(CC[NH3+])C([O-])=O                            C[C@H](C(=O)O)CCN                      C[C@H](C(=O)[O])CC[NH3]            21.38018
    7365                   CCCC([NH3+])C([O-])=O                            CCC[C@H](C(=O)O)N                      CCC[C@H](C(=O)[O])[NH3]            13.42488
    7370                   CC[NH2+]C(C)C([O-])=O                           C[C@@H](C(=O)O)NCC                     C[C@@H](C(=O)[O])[NH2]CC            10.23379
    7376                   C[NH2+]CC(N)C([O-])=O                                NC=C.O=C=O.NC                      C[NH2]C[C@H](C(=O)[O])N            56.58602
    7377                   C[NH2+]CC(O)C([O-])=O                            CNC[C@H](C(=O)O)O                      C[NH2]C[C@H](C(=O)[O])O            15.62834
    7380                   COCC([NH3+])C([O-])=O                            COC[C@H](C(=O)O)N                      COC[C@H](C(=O)[O])[NH3]            53.94172
    7384                   [NH3+]C(CCO)C([O-])=O                           OCC[C@@H](C(=O)O)N                     OCC[C@@H](C(=O)[O])[NH3]            12.73587
    7385                   [NH3+]CCC(O)C([O-])=O                            NCC[C@H](C(=O)O)O                      [NH3]CC[C@H](C(=O)[O])O            42.79106
    7401                       CC(=O)C(=O)C(N)=N                            NC(=N)C(=O)C(=O)C                     [NH]C(=[NH2])C(=O)C(=O)C            6.389033
    7403                       NC(=N)C(=O)C(N)=N                            O=C(C(=N)N)C(=N)N              O=C(C(=[NH2])[NH])C(=[NH2])[NH]            44.15597
    7404                       NC(=N)C(=O)C(N)=O                            O=C(C(=O)N)C(=N)N                     O=C(C(=O)N)C(=[NH2])[NH]            41.45398
    7410                CC(C(N)=[NH2+])C([O-])=O                        C[CH]C(=[NH2])N.O=C=O                  NC(=[NH2])[C@@H](C(=O)[O])C            22.46114
    7417                NC(=[NH2+])C(O)C([O-])=O                        O[CH]C(=[NH2])N.O=C=O                   NC(=[NH2])[C@H](C(=O)[O])O            38.71269
    7419                NC(C(N)=[NH2+])C([O-])=O                        N[CH]C(=[NH2])N.O=C=O                  NC(=[NH2])[C@@H](C(=O)[O])N            34.09174
    7421                NC(=O)C([NH3+])C([O-])=O                        N[C@@H](C(=O)O)C(=O)N                  [NH3][C@@H](C(=O)[O])C(=O)N            28.91025
    7423                        CC(C)C(=O)C(N)=N                             CC(C(=O)C(=N)N)C                      CC(C(=O)C(=[NH2])[NH])C            8.970072
    7426                        CC(O)C(=O)C(N)=N                         C[C@H](C(=O)C(=N)N)O                  C[C@H](C(=O)C(=[NH2])[NH])O            8.892047
    7431                        CN(C)C(=O)C(N)=N                             CN(C(=O)C(=N)N)C                      CN(C(=O)C(=[NH2])[NH])C            10.56415
    7441                 CC(C)C([NH3+])C([O-])=O                         N[C@@H](C(=O)O)C(C)C                   [NH3][C@@H](C(=O)[O])C(C)C            14.26927
    7446                  CC([NH+](C)C)C([O-])=O                          C[C@H](C(=O)O)N(C)C                     C[C@H](C(=O)[O])[NH](C)C            33.47024
    7447                 CC([NH3+])C(C)C([O-])=O                     C[C@@H](C(=O)O)[C@H](N)C               C[C@@H](C(=O)[O])[C@H]([NH3])C            7.861273
    7448                 CC([NH3+])C(N)C([O-])=O                      C[C@H]([C@H](C(=O)O)N)N                C[C@H]([C@H](C(=O)[O])N)[NH3]            16.03097
    7449                 CC([NH3+])C(O)C([O-])=O                      C[C@H]([C@H](C(=O)O)O)N                C[C@H]([C@H](C(=O)[O])O)[NH3]            16.07161
    7452                 CC(O)C([NH3+])C([O-])=O                      C[C@H]([C@H](C(=O)O)N)O                C[C@H]([C@H](C(=O)[O])[NH3])O            8.164963
    7566                 CC1(CC[NH2+]1)C([O-])=O                           C[C@]1(CCN1)C(=O)O                     C[C@]1(CC[NH2]1)C(=O)[O]            14.36613
    7568                 CC1(C[NH2+]C1)C([O-])=O                              OC(=O)C1(C)CNC1                        [O]C(=O)C1(C)C[NH2]C1            12.92989
    7573                 [NH3+]C1(CCC1)C([O-])=O                              OC(=O)C1(N)CCC1                        [O]C(=O)C1([NH3])CCC1            9.359008
    7574                 NC1(C[NH2+]C1)C([O-])=O                              OC(=O)C1(N)CNC1                        [O]C(=O)C1(N)C[NH2]C1            17.55006
    7575                 [NH3+]C1(COC1)C([O-])=O                              OC(=O)C1(N)COC1                        [O]C(=O)C1([NH3])COC1            7.868624
    7576                 OC1(C[NH2+]C1)C([O-])=O                              OC(=O)C1(O)CNC1                        [O]C(=O)C1(O)C[NH2]C1            10.42477
    7606                 CC1CC1([NH3+])C([O-])=O                       C[C@H]1C[C@]1(N)C(=O)O                 C[C@H]1C[C@]1([NH3])C(=O)[O]            7.501890
    7616                 [NH3+]C1(CC1O)C([O-])=O                     O[C@@H]1C[C@@]1(N)C(=O)O               O[C@@H]1C[C@@]1([NH3])C(=O)[O]            11.05919
    7617                 NC1(CC1[NH3+])C([O-])=O                       N[C@]1(C[C@H]1N)C(=O)O                 N[C@]1(C[C@H]1[NH3])C(=O)[O]            8.847448
    7618                 [NH3+]C1CC1(O)C([O-])=O                       N[C@H]1C[C@]1(O)C(=O)O                 [NH3][C@H]1C[C@]1(O)C(=O)[O]            41.65231
    7629                [O-]C(=O)C1CC(=[NH2+])N1                     N[C]1C[C@@H]([N]1)C(=O)O                     N[C]1C[C@@H](N1)C(=O)[O]            12.39567
    7649                 CC1CC([NH2+]1)C([O-])=O                     C[C@H]1C[C@@H](N1)C(=O)O               C[C@H]1C[C@@H]([NH2]1)C(=O)[O]            6.581979
    7858                   CC1[NH2+]C1CC([O-])=O                        C[C@H]1N[C@H]1CC(=O)O                  C[C@H]1[NH2][C@H]1CC(=O)[O]            38.31183
    7866                   [NH3+]C1CC1CC([O-])=O                        N[C@H]1C[C@H]1CC(=O)O                  [NH3][C@H]1C[C@H]1CC(=O)[O]            48.10344
    8233                   [O-]C(=O)CC1CC[NH2+]1                            OC(=O)C[C@H]1CCN1                      [O]C(=O)C[C@H]1CC[NH2]1            8.169800
    8234                   [O-]C(=O)CC1C[NH2+]C1                           NC[C@@H]1COC(=O)C1                          [O]C(=O)CC1C[NH2]C1            30.53966
    8235                    [O-]C(=O)C[NH+]1CCC1                                OC(=O)CN1CCC1                           [O]C(=O)C[NH]1CCC1            6.990449
    9196                    [NH3+]CC(=O)[N-]CC#N                                 NCC(=NCC#N)O                           [NH3]CC(=O)[N]CC#N            14.15109
    9320                    [NH3+]CC[N-]C(=O)C#N                                 NCCN=C(C#N)O                           [NH3]CC[N]C(=O)C#N            19.18818
   10144                    [NH3+]CC[C-](C#N)C#N                                 NCCC(C#N)C#N                           [NH3]CC[C](C#N)C#N            33.66077
   10249                         NC(=N)N(C=N)C=O                              N=CN(C(=N)N)C=O                       N=CN(C(=[NH2])[NH])C=O            35.60130
   10250                         NC(=N)N(C=O)C=O                              O=CN(C(=N)N)C=O                       O=CN(C(=[NH2])[NH])C=O            33.93911
   10283                  C[NH2+]C(C#C)C([O-])=O                           CN[C@H](C(=O)O)C#C                     C[NH2][C@H](C(=O)[O])C#C            36.40146
   10289                          COC(C#N)C(N)=N                           CO[C@H](C(=N)N)C#N                    CO[C@H](C(=[NH2])[NH])C#N            2.057960
   10293                  [NH3+]CC(C#C)C([O-])=O                           NC[C@H](C(=O)O)C#C                     [NH3]C[C@H](C(=O)[O])C#C            16.47387
   10295                  [NH3+]CC(C#N)C([O-])=O                               C=CC#N.O=C=O.N                     [NH3]C[C@H](C(=O)[O])C#N            43.11273
   10322                          CCN(C=O)C(N)=N                               CCN(C(=N)N)C=O                        CCN(C(=[NH2])[NH])C=O            8.775547
   10340                   CCC(C[NH3+])C([O-])=O                            CC[C@H](C(=O)O)CN                      CC[C@H](C(=O)[O])C[NH3]            13.89717
   10343                   CCC([NH2+]C)C([O-])=O                            CC[C@H](C(=O)O)NC                      CC[C@H](C(=O)[O])[NH2]C            13.01527
   10348                   C[NH2+]C(CO)C([O-])=O                            CN[C@H](C(=O)O)CO                      C[NH2][C@H](C(=O)[O])CO            14.32930
   10353                   [NH3+]CC(CO)C([O-])=O                            NC[C@H](C(=O)O)CO                      [NH3]C[C@H](C(=O)[O])CO            19.56058
   10668                        NC(=N)C1(CO1)C#N                          NC(=N)[C@]1(CO1)C#N                   [NH]C(=[NH2])[C@]1(CO1)C#N            5.666062
   10712                 C[NH2+]C1(CC1)C([O-])=O                              CNC1(CC1)C(=O)O                        C[NH2]C1(CC1)C(=O)[O]            16.16510
   10718                 [NH3+]CC1(CC1)C([O-])=O                              NCC1(CC1)C(=O)O                        [NH3]CC1(CC1)C(=O)[O]            13.62590
   10719                 [NH3+]CC1(CN1)C([O-])=O                           NC[C@]1(CN1)C(=O)O                     [NH3]C[C@]1(CN1)C(=O)[O]            12.79220
   10720                 [NH3+]CC1(CO1)C([O-])=O                           NC[C@]1(CO1)C(=O)O                     [NH3]C[C@]1(CO1)C(=O)[O]            14.26039
   11346                 [NH3+]CC1=CC(=O)O[CH-]1                               NCC1=COC(=O)C1                        [NH3]CC1=COC(=O)[CH]1            7.626499
   11388                  [NH3+]C[C-]1OC(=O)C=C1                             C=C1C=CC(=O)O1.N                        [NH3]CC1=C[CH]C(=O)O1            27.59522
   11608                   [O-]C(=O)CCC1C[NH2+]1                            OC(=O)CC[C@H]1CN1                      [O]C(=O)CC[C@H]1C[NH2]1            17.95894
   11609                   [O-]C(=O)C[NH2+]C1CC1                                OC(=O)CNC1CC1                          [O]C(=O)C[NH2]C1CC1            38.74313
   12916                   OC12C[NH2+]C1[C-]2C=O                           NC[C@@]1(O)C=C1C=O                 [O]C=C1[C@H]2[C@]1(O)C[NH2]2            41.43630
   13472                          NC(=N)N1CCC1=O                               NC(=N)N1CCC1=O                        [NH]C(=[NH2])N1CCC1=O            2.109570
   13481                  [O-]C(=O)C1CNC1=[NH2+]                           N[C]1[CH]CN1.O=C=O                       N[C]1NC[C@@H]1C(=O)[O]            19.72847
   13515                   CC1C[NH2+]C1C([O-])=O                        C[C@H]1CN[C@H]1C(=O)O                  C[C@H]1C[NH2][C@H]1C(=O)[O]            12.69624
   13518                   CC1[NH2+]CC1C([O-])=O                        C[C@H]1NC[C@H]1C(=O)O                  C[C@H]1[NH2]C[C@H]1C(=O)[O]            14.17303
   13523                    C[NH+]1CCC1C([O-])=O                            CN1CC[C@H]1C(=O)O                       C[NH]1CC[C@H]1C(=O)[O]            7.714328
   13527                   [NH3+]C1CCC1C([O-])=O                        N[C@H]1CC[C@H]1C(=O)O                  [NH3][C@H]1CC[C@H]1C(=O)[O]            14.50756
   13528                   NC1C[NH2+]C1C([O-])=O                        N[C@H]1CN[C@H]1C(=O)O                  N[C@H]1C[NH2][C@H]1C(=O)[O]            8.271112
   13529                   [NH3+]C1COC1C([O-])=O                        N[C@H]1CO[C@H]1C(=O)O                  [NH3][C@H]1CO[C@H]1C(=O)[O]            9.157536
   13530                   OC1C[NH2+]C1C([O-])=O                        O[C@H]1CN[C@H]1C(=O)O                  O[C@H]1C[NH2][C@H]1C(=O)[O]            13.07095
   13572                          CC1CN1C(=N)C#N                       C[C@H]1CN1[C](C#N)[NH]                           C[C@H]1CN1C(=N)C#N            5.692722
   13584                          CC1CN1C(=N)C=O                       C[C@H]1CN1[C](C=O)[NH]                           C[C@H]1CN1C(=N)C=O            9.034139
   13759                  [O-]C(=O)C1CN1C=[NH2+]                    O=C1O[C@@H](N2[C@@H]1C2)N                      N[CH]N1C[C@@H]1C(=O)[O]            37.73520
   13798                   C[NH2+]C1CC1C([O-])=O                        CN[C@H]1C[C@H]1C(=O)O                  C[NH2][C@H]1C[C@H]1C(=O)[O]            11.44528
   13805                   [NH3+]CC1CC1C([O-])=O                 [NH3][CH][C@H]1C[C@H]1C(=O)O                  [NH3]C[C@H]1C[C@H]1C(=O)[O]            14.50575
   13806                   [NH3+]CC1NC1C([O-])=O                        NC[C@H]1N[C@H]1C(=O)O                  [NH3]C[C@H]1N[C@H]1C(=O)[O]            24.78505
   13807                   [NH3+]CC1OC1C([O-])=O                        NC[C@H]1O[C@H]1C(=O)O                  [NH3]C[C@H]1O[C@H]1C(=O)[O]            17.53735
   13840                   [O-]C(=O)C1C[NH+]=CN1                       OC(=O)[C@H]1CN[CH][N]1                       [O]C(=O)[C@H]1CN[CH]N1            14.61775
   13850                   [O-]C(=O)C1CNC=[NH+]1                       OC(=O)[C@H]1CN[CH][N]1                       [O]C(=O)[C@H]1CN[CH]N1            14.56711
   13851                  [O-]C(=O)C1[NH2+]CC=C1                           OC(=O)[C@H]1NCC=C1                     [O]C(=O)[C@H]1[NH2]CC=C1            7.052936
   13858                           NC(=N)C1OCCO1                                NC(=N)C1OCCO1                         [NH]C(=[NH2])C1OCCO1            9.116365
   13865                   [O-]C(=O)C1CCC[NH2+]1                            OC(=O)[C@H]1CCCN1                      [O]C(=O)[C@H]1CCC[NH2]1            21.82049
   13866                   [O-]C(=O)C1CC[NH2+]C1                           OC(=O)[C@@H]1CNCC1                     [O]C(=O)[C@@H]1C[NH2]CC1            15.24636
   13906                 CC1C([NH3+])C1C([O-])=O               OC(=O)[C@@H]1[C@@H]([C@@H]1C)N         [O]C(=O)[C@@H]1[C@@H]([C@@H]1C)[NH3]            9.753000
   13912                 NC1C([NH3+])C1C([O-])=O               N[C@@H]1[C@@H]([C@@H]1C(=O)O)N            N[C@H]1[C@H]([C@H]1C(=O)[O])[NH3]            19.95110
   13913                 [NH3+]C1C(O)C1C([O-])=O               OC(=O)[C@@H]1[C@@H]([C@@H]1N)O         [O]C(=O)[C@@H]1[C@@H]([C@@H]1[NH3])O            12.23767
   14120                 [O-]C(=O)C12CC1C[NH2+]2                      OC(=O)[C@@]12C[C@H]2CN1                [O]C(=O)[C@@]12C[C@H]2C[NH2]1            23.97378
   17373                 [O-]C(=O)C1[NH2+]C2CC12                 OC(=O)[C@H]1N[C@@H]2[C@H]1C2           [O]C(=O)[C@H]1[NH2][C@@H]2[C@H]1C2            6.460271
   17600                        NC(=N)C(=O)C1CC1                             O=C(C(=N)N)C1CC1                      O=C(C(=[NH2])[NH])C1CC1            9.818017
   17601                        NC(=N)C(=O)C1CN1                         NC(=N)C(=O)[C@H]1CN1                  [NH]C(=[NH2])C(=O)[C@H]1CN1            8.856169
   17602                        NC(=N)C(=O)C1CO1                         NC(=N)C(=O)[C@H]1CO1                  [NH]C(=[NH2])C(=O)[C@H]1CO1            8.947804
   17603                        NC(=N)C(=O)N1CC1                             O=C(C(=N)N)N1CC1                      O=C(C(=[NH2])[NH])N1CC1            5.826132
   17639                 CC(C1C[NH2+]1)C([O-])=O                      C[C@H](C(=O)O)[C@H]1CN1                C[C@H](C(=O)[O])[C@H]1C[NH2]1            15.44616
   17649                 [NH3+]C(C1CC1)C([O-])=O                          N[C@H](C(=O)O)C1CC1                    [NH3][C@H](C(=O)[O])C1CC1            8.618384
   17650                 [NH3+]C(C1CN1)C([O-])=O                      N[C@H](C(=O)O)[C@H]1CN1                [NH3][C@H](C(=O)[O])[C@H]1CN1            9.178514
   17651                 [NH3+]C(C1CO1)C([O-])=O                      N[C@H](C(=O)O)[C@H]1CO1                [NH3][C@H](C(=O)[O])[C@H]1CO1            49.87416
   17838                 [O-]C(=O)C1C2C[NH2+]C12                OC(=O)[C@@H]1[C@H]2[C@@H]1CN2          [O]C(=O)[C@@H]1[C@H]2[C@@H]1C[NH2]2            8.965005
   20390                        C1CC2=C(N1)ON=N2                            [N][N][C]1CCNC1=O                               C1Cc2c(N1)onn2            55.35976
   20398                        C1CC2=C(O1)ON=N2                            [N][N][C]1CCOC1=O                               C1Cc2c(O1)onn2            43.27259
   20482                        C1OC2=C(O1)N=NO2                            [N][N][C]1OCOC1=O                               C1Oc2c(O1)nno2            45.42304
   20490                          C1OCC2=C1ON=N2                            [N][N][C]1COCC1=O                               O1Cc2c(C1)nno2            56.12725
   20560                  CC([NH3+])C1=CN=N[N-]1                          C[C@H](c1cnn[nH]1)N                      C[C@H](c1c[nH]nn1)[NH3]            7.524157
   20562                  CC([NH3+])C1=N[N-]N=N1                          C[C@H](c1nnn[nH]1)N                      C[C@H](c1nnn[nH]1)[NH3]            20.03830
   20642                         CC1=CC(=O)N=NO1                         [O][C][CH]C(=O)C.N#N                                Cc1cc(=O)nno1            51.10098
   20652                           CC1=CC=NNC1=N                            CC1=C([NH])NN=CC1                               Cc1ccn[nH]c1=N            2.392798
   20662                           CC1=CN=NNC1=N                                CC1CNNNC1[NH]                           C[C@H]1C=N[N]NC1=N            2.644802
   20679                           CC1=CON=NC1=O                          [O][C][C](C=O)C.N#N                                  Cc1connc1=O            40.16523
   20680                         CC1=NC(=N)C=NN1                        C[C@H]1NN=CC(=N1)[NH]                             N=c1cn[nH]c(n1)C            38.64268
   20682                         CC1=NC(=N)N=NN1                        CC1=N[C@H](N=NN1)[NH]                              CC1NNNC(N1)[NH]            28.58460
   20683                         CC1=NC(=N)N=NO1                         [NH][C][N]C(=O)C.N#N                       C[C@@H]1ON=NC(=N1)[NH]            60.14249
   20684                         CC1=NC(=N)NN=C1                              CC1CNNC(N1)[NH]                       [NH]C1=N[C@@H](C=NN1)C            2.615339
   20692                         CC1=NC(=O)N=NO1                              O=C=NC(=O)C.N#N                                O=c1nnoc(n1)C            59.08497
   20718                         CC1=NNC(=N)N=C1                              [NH]C1NCC(NN1)C                            CC1=NNC(=NC1)[NH]            2.601521
   20740                           CC1=NNC=NC1=N                              CC1=NNCN=C1[NH]                               N=c1nc[nH]nc1C            27.54162
   20853                          CCC1=NOC(=N)O1                        CCC1=NO[C@@H](O1)[NH]                                CCc1noc(=N)o1            23.66659
   20903                            CCN1C=NOC1=N                          CCN1C=NO[C@@H]1[NH]                                  CCn1cnoc1=N            5.807325
   20915                            CCN1N=COC1=N                        CCN1[C@@H]([NH])OC=N1                                  CCn1ncoc1=N            1.894295
   20923                            CCN1N=NNC1=N                        CCN1[C@@H]([NH])NN=N1                               CCn1nn[nH]c1=N            2.158335
   20925                            CCN1N=NOC1=N                        CCN1[C@@H]([NH])ON=N1                                  CCn1nnoc1=N            51.70656
   20983                          CN1C(=N)NN=C1O                         CN1[C@H]([NH])NN=C1O                             Cn1c(O)n[nH]c1=N            2.840983
   20984                          CN1C(=N)ON=C1C                        CN1[C@@H]([NH])ON=C1C                                Cn1c(C)noc1=N            33.64644
   20985                          CN1C(=N)ON=C1N                        [NH][C@@H]1ON=C(N1C)N                                Cn1c(N)noc1=N            33.46771
   20986                          CN1C(=N)ON=C1O                         CN1[C@H]([NH])ON=C1O                                Cn1c(O)noc1=N            33.36042
   21017                         CN1C=NC(=N)C=N1                            CN1CN=C(C=N1)[NH]                                Cn1cnc(=N)cn1            2.432300
   21018                         CN1C=NC(=N)N=N1                       CN1C=N[C@@H](N=N1)[NH]                              CN1CNC(NN1)[NH]            3.120405
   21036                          CN1N=C(C)OC1=N                       CC1=NN([C@H](O1)[NH])C                              Cc1nn(c(=N)o1)C            2.334305
   21047                          CN1N=C(N)OC1=N                      NC1=NN([C@@H](O1)[NH])C                                Cn1nc(oc1=N)N            40.66584
   21056                          CN1N=C(O)NC1=N                      CN1[C@@H]([NH])NC(=N1)O                             Cn1nc([nH]c1=N)O            2.002673
   21058                          CN1N=C(O)OC1=N                      CN1[C@@H]([NH])OC(=N1)O                                Cn1nc(oc1=N)O            2.482487
   21081                           CN1N=CC=CC1=N                              CN1N=CCC=C1[NH]                                  Cn1ncccc1=N            8.186404
   21083                           CN1N=CC=NC1=N                                [NH]C1NCCNN1C                              [NH]C1=NCC=NN1C            24.23958
   21091                         CN1N=NC(=N)N=N1                        CN1N=N[C@H](N=N1)[NH]                              CN1NNC(NN1)[NH]            23.88384
   21110                           CN1N=NC=CC1=N                                CN1NNCCC1[NH]                               CN1[N]N=CCC1=N            8.317873
   21114                          CN1N=NN(C)C1=N                        [NH][C@@H]1N(C)N=NN1C                                N=c1n(C)nnn1C            10.88747
   21119                           CN=C1C=CON=N1                           C[N][C][CH]C=O.N#N                             C[N]C1=N[N]OC=C1            57.76494
   21120                           CN=C1C=NNC=N1                               C[N]C1=NCNN=C1                               CN=c1cn[nH]cn1            2.650234
   21127                           CN=C1N=CON=N1                            C[N][C][N]C=O.N#N                               C[N]C1=NCON=N1            48.61319
   21133                           CN=C1NN=CC=C1                               C[N]C1=CCC=NN1                               CN=c1cccn[nH]1            8.704180
   21134                           CN=C1NN=CC=N1                                 C[N]C1NCCNN1                               C[N]C1=NCC=NN1            8.831757
   21136                           CN=C1NN=NC=C1                                 C[N]C1CCNNN1                               CN=C1CC=N[N]N1            2.652352
   21165                          CNC1=C(N)ON=N1                          CN[C](C(=O)N)[N][N]                                   CNc1nnoc1N            49.60676
   21216                          CNC1=NOC(=N)N1                         CNC1=NO[C@H](N1)[NH]                             CNc1noc(=N)[nH]1            41.72114
   21217                          CNC1=NOC(=N)O1                        CNC1=NO[C@@H](O1)[NH]                                CNc1noc(=N)o1            41.10152
   21282                          COC1=NNC(=N)N1                        COC1=NN[C@@H](N1)[NH]                          COc1n[nH]c(=N)[nH]1            1.870085
   21294                          COC1=NOC(=N)O1                         COC1=NO[C@H](O1)[NH]                                COc1noc(=N)o1            25.23179
   21364                         N1C=CC2=C1ON=N2                          [N][N]C1=C[CH]NC1=O                            c1cc2c([nH]1)onn2            55.00212
   21400                         N=C1NC(=N)N=NO1                   [NH][C@@H]1O[N]N=C(N1)[NH]                             [NH]C1NNOC(=N)N1            2.801375
   21401                         N=C1NC(=NO1)C#C                        [NH][C@H]1NC(=NO1)C#C                            N=c1onc([nH]1)C#C            5.317770
   21402                         N=C1NC(=NO1)C#N                        [NH][C@H]1NC(=NO1)C#N                            N=c1onc([nH]1)C#N            5.222030
   21409                         N=C1NC(C=O)=NO1                       [NH][C@@H]1NC(=NO1)C=O                            N=c1onc([nH]1)C=O            5.195241
   21410                           N=C1NC=NN1C=O                          [NH][C@H]1NC=NN1C=O                              N=c1[nH]cnn1C=O            7.729873
   21415                         N=C1NN=C(N1)C#N                       [NH][C@@H]1NC(=NN1)C#N                         N=c1[nH]c(n[nH]1)C#N            38.02347
   21418                           N=C1NN=CN1C=O                         [NH][C@@H]1NN=CN1C=O                              N=c1[nH]ncn1C=O            2.071618
   21420                         N=C1NN=NC(=N)N1                    [NH][C@H]1N[N]N=C(N1)[NH]                         N=c1nn[nH]c(=N)[nH]1            40.72694
   21423                           N=C1NN=NN1C=O                          [NH][C@H]1NN=NN1C=O                              N=c1[nH]nnn1C=O            2.303723
   21430                           N=C1OC=NN1C=O                          [NH][C@H]1OC=NN1C=O                                 N=c1ocnn1C=O            2.156405
   21433                         N=C1ON=C(O1)C#C                       [NH][C@@H]1OC(=NO1)C#C                               N=c1oc(no1)C#C            24.11720
   21434                         N=C1ON=C(O1)C#N                       [NH][C@@H]1OC(=NO1)C#N                               N=c1oc(no1)C#N            24.46895
   21435                         N=C1ON=C(O1)C=O                        [NH][C@H]1OC(=NO1)C=O                               N=c1oc(no1)C=O            23.80435
   21436                          N=C1ON=C2CCN12                        [NH][C@@H]1ON=C2N1CC2                              C1Cc2n1c(=N)on2            7.482838
   21438                           N=C1ON=CN1C=O                          [NH][C@H]1ON=CN1C=O                                 N=c1oncn1C=O            5.749400
   21442                           N=C1ON=NN1C=O                          [NH][C@H]1ON=NN1C=O                                 N=c1onnn1C=O            24.91990
   21464                           N=COC1=CN=NO1                     [N][N][CH]C(=O)O[CH][NH]                                  N=COc1cnno1            42.30491
   21478                         NC(=N)C1=CC=NO1                                NC(=N)c1ccno1                         [NH]C(=[NH2])c1ccno1            9.845151
   21480                         NC(=N)C1=CN=NO1                                NC(=N)c1cnno1                         [NH]C(=[NH2])c1cnno1            10.53438
   21481                         NC(=N)C1=CNN=N1                             NC(=N)c1c[nH]nn1                      [NH]C(=[NH2])c1c[nH]nn1            22.80346
   21482                         NC(=N)C1=CON=C1                                NC(=N)c1conc1                         [NH]C(=[NH2])c1conc1            4.664129
   21483                         NC(=N)C1=CON=N1                                NC(=N)c1conn1                         [NH]C(=[NH2])c1conn1            25.15596
   21485                         NC(=N)C1=NC=NO1                                NC(=N)c1ncno1                         [NH]C(=[NH2])c1ncno1            27.16532
   21486                         NC(=N)C1=NNC=N1                             NC(=N)c1n[nH]cn1                      [NH]C(=[NH2])c1n[nH]cn1            6.638570
   21487                         NC(=N)C1=NNN=C1                             NC(=N)c1cn[nH]n1                      [NH]C(=[NH2])c1cn[nH]n1            8.870067
   21488                         NC(=N)C1=NNN=N1                             NC(=N)c1n[nH]nn1                      [NH]C(=[NH2])c1n[nH]nn1            38.53434
   21489                         NC(=N)C1=NOC=C1                                NC(=N)c1ccon1                         [NH]C(=[NH2])c1ccon1            13.72955
   21490                         NC(=N)C1=NOC=N1                                NC(=N)c1nocn1                         [NH]C(=[NH2])c1nocn1            8.729951
   21491                         NC(=N)C1=NON=C1                                NC(=N)c1cnon1                         [NH]C(=[NH2])c1cnon1            13.44101
   21492                         NC(=N)C1=NON=N1                                NC(=N)c1nonn1                         [NH]C(=[NH2])c1nonn1            27.26931
   21493                         NC(=N)N1N=NN=N1                                NC(=N)n1nnnn1                         [NH]C(=[NH2])n1nnnn1            21.90249
   21521                         NC1=C(C=O)N=NO1                         [N][N][C](C(=O)N)C=O                                  Nc1onnc1C=O            30.22728
   21534                         NC1=C(N=NO1)C#C                         [N][N][C](C(=O)N)C#C                                  Nc1onnc1C#C            29.37993
   21535                         NC1=C(N=NO1)C#N                         [N][N][C](C(=O)N)C#N                                  Nc1onnc1C#N            29.68000
   21555                         NC1=CC(=N)N=NO1                        [NH][C][CH]C(=O)N.N#N                          NC1=CC(=N[N]O1)[NH]            33.65088
   21567                         NC1=CC(=O)N=NO1                         [O][C][CH]C(=O)N.N#N                                Nc1cc(=O)nno1            52.72749
   21578                           NC1=CC=NNC1=N                            [NH]C1=C(N)CC=NN1                               Nc1ccn[nH]c1=N            2.621018
   21588                           NC1=CN=NNC1=N                                [NH]C1NNNCC1N                           N[C@H]1C=N[N]NC1=N            27.45707
   21596                           NC1=CNN=CC1=N                                NC1CNNCC1[NH]                            [NH]C1=C(N)CNN=C1            21.12940
   21610                         NC1=NC(=N)N=NN1                       NC1=N[C@@H](N=NN1)[NH]                       N[C@@H]1NN=NC(=N1)[NH]            41.58004
   21611                         NC1=NC(=N)N=NO1                         [NH][C][N]C(=O)N.N#N                       N[C@@H]1ON=NC(=N1)[NH]            57.26409
   21620                         NC1=NC(=O)N=NO1                              O=C=NC(=O)N.N#N                                O=c1nnoc(n1)N            64.64762
   21664                           NC1=NNC=NC1=N                              NC1=NNCN=C1[NH]                               N=c1nc[nH]nc1N            36.22792
   21716                  [NH3+]CC1=C([O-])C=NN1                              NCc1c(O)cn[nH]1                        [NH3]Cc1c([O])cn[nH]1            9.358258
   21717                  [NH3+]CC1=C([O-])C=NO1                               C=C1ON=CC1=O.N                             [NH3]Cc1oncc1[O]            37.58801
   21718                  [NH3+]CC1=C([O-])N=NO1                               C=C1ON=NC1=O.N                           [NH3]C[C]1ON=NC1=O            23.97726
   21719                  [NH3+]CC1=C([O-])NN=N1                                NCc1nn[nH]c1O                              [NH3]CC1NNNC1=O            40.01014
   21720                  [NH3+]CC1=C([O-])ON=C1                                   NCc1cnoc1O                           [NH3]C[C]1C=NOC1=O            7.924793
   21721                  [NH3+]CC1=C([O-])ON=N1                                   NCc1nnoc1O                           [NH3]Cc1n[nH]oc1=O            22.81718
   21725                  [NH3+]CC1=N[N-]C(=O)O1                             C=C1N=NC(=O)O1.N                         [NH3]Cc1n[nH]c(=O)o1            22.45042
   21726                  [NH3+]CC1=N[N-]C(O)=N1                              NCc1nnc([nH]1)O                          [NH3]Cc1nc(n[nH]1)O            25.34269
   21727                    [NH3+]CC1=NNC=C1[O-]                                NCc1n[nH]cc1O                          [NH3]Cc1n[nH]cc1[O]            14.66111
   21728                  [NH3+]CC1=NOC(=N)[N-]1                           NC[C]1NOC(=N1)[NH]                          [NH3]Cc1noc(n1)[NH]            10.47063
   21729                  [NH3+]CC1=NOC([O-])=C1                             NCc1cc(=O)o[nH]1                        [NH3]CC1=NOC(=O)[CH]1            9.842179
   21730                    [NH3+]CC1=NOC=C1[O-]                                   NCc1nocc1O                             [NH3]Cc1nocc1[O]            12.92297
   21732                    [NH3+]CC1=NON=C1[O-]                                   NCc1nonc1O                           [NH3]Cc1no[nH]c1=O            10.57312
   21741                         O1C=CC2=C1ON=N2                          [N][N]C1=C[CH]OC1=O                               c1cc2c(o1)onn2            43.20253
   21748                         O1C=NC2=C1ON=N2                           [N][N][C]1N=COC1=O                               c1nc2c(o1)onn2            51.16153
   21758                         O1N=CC2=C1ON=N2                           [N][N][C]1C=NOC1=O                               n1oc2c(c1)nno2            43.77740
   21764                         O1N=NC2=C1ON=N2                        [N][N][C][N][N].O=C=O                               n1nc2c(o1)onn2            43.70246
   21838                           O=COC1=CN=NO1                          [N][N][CH]C(=O)OC=O                                  O=COc1cnno1            42.58737
   21857                         OC1=CC(=N)N=NO1                        [NH][C][CH]C(=O)O.N#N                          OC1=CC(=N[N]O1)[NH]            33.76315
   21859                         OC1=CC(=O)N=NO1                         [O][C][CH]C(=O)O.N#N                                Oc1cc(=O)nno1            37.34716
   21860                           OC1=CC=NNC1=N                            OC1=C([NH])NN=CC1                               Oc1ccn[nH]c1=N            2.302851
   21866                           OC1=CNN=CC1=N                            OC1=C([NH])C=NNC1                               N=c1cn[nH]cc1O            2.101657
   21867                         OC1=NC(=N)C=NN1                       O[C@@H]1NN=CC(=N1)[NH]                             N=c1cn[nH]c(n1)O            27.80911
   21869                         OC1=NC(=N)N=NN1                       OC1=N[C@@H](N=NN1)[NH]                       O[C@@H]1NN=NC(=N1)[NH]            28.81231
   21870                         OC1=NC(=N)N=NO1                         [NH][C][N]C(=O)O.N#N                       O[C@@H]1ON=NC(=N1)[NH]            57.59950
   21875                         OC1=NC(=O)N=NO1                              O=C=NC(=O)O.N#N                                O=c1nnoc(n1)O            59.52255
   21898                           OC1=NNC=CC1=N                              [NH]C1=CCNN=C1O                               Oc1n[nH]ccc1=N            9.721769
   21938                          OCC1=NOC(=N)O1                        [NH][C@@H]1OC(=NO1)CO                                OCc1noc(=N)o1            24.12724
   22090                NC(=[NH2+])CC(=N[O-])C#N                          NC(=N)C[C](C#N)N[O]                       NC(=[NH2])CC(=N[O])C#N            50.84914
   22093                NC(=[NH2+])CC(C=O)=N[O-]                          NC(=N)C[C](C=O)N[O]                       NC(=[NH2])CC(=N[O])C=O            61.72860
   22097                  C[NH+](C)CC(C=O)=N[O-]                           [O]N[C](CN(C)C)C=O                         O=CC(=N[O])C[NH](C)C            33.38479
   22111                 NC(=[NH2+])CC(CO)=N[O-]                          OC[C]1CC(N1[O])(N)N                        OCC(=N[O])CC(=[NH2])N            52.14713
   22229                 C[NH2+]CC(=O)C(C)=N[O-]                              CC(=C(CNC)O)N=O                        CC(=N[O])C(=O)C[NH2]C            10.51623
   22230                 C[NH2+]CC(=N[O-])C(C)=O                              CNCC(=C(O)C)N=O                        C[NH2]CC(=N[O])C(=O)C            38.06509
   22231                 C[NH2+]CC(=N[O-])C(N)=O                           CNCC(=C(O)N)[N][O]                        C[NH2]CC(=N[O])C(=O)N            48.70924
   22249               CC(=N[O-])C(O)C(N)=[NH2+]                     [O]N[C]([C@H](C(=N)N)O)C                  CC(=N[O])[C@H](C(=[NH2])N)O            45.55993
   22265                CC(=N[O-])C1(O)C[NH2+]C1                          [O]N[C](C1(O)CNC1)C                       [O]N=C(C1(O)C[NH2]C1)C            45.16977
   22452                 C[NH2+]C(C)C(C=O)=N[O-]                       CN[C@H]([C](C=O)N[O])C                   C[C@@H](C(=N[O])C=O)[NH2]C            32.76245
   22465                  [O-]N=C(CNC=[NH2+])C#N                            NC=NC[C](C#N)N[O]                         [O]N=C(C#N)CNC=[NH2]            7.013804
   22469                  [O-]N=C(CNC=[NH2+])C=O                            [O]N[C](CN=CN)C=O                         [NH2]=CNCC(=N[O])C=O            34.82589
   22471                   NC=[NH+]CC(=N[O-])C#N                            NC=NC[C](C#N)N[O]                         [O]N=C(C#N)CNC=[NH2]            7.094150
   22472                   NC=[NH+]CC(C=O)=N[O-]                            [O]N[C](CN=CN)C=O                         [NH2]=CNCC(=N[O])C=O            34.76708
   22492                   OCC(CNC=[NH2+])=N[O-]                           N[C@H]1NCC(=NO1)CO                          [NH2]=CNCC(=N[O])CO            56.97666
   22498                   CC[NH2+]CC(C=O)=N[O-]                             CCNC[C](C=O)N[O]                          CC[NH2]CC(=N[O])C=O            35.36573
   22499                   C[NH2+]CCC(C=O)=N[O-]                             CNCC[C](C=O)N[O]                          C[NH2]CCC(=N[O])C=O            38.52289
   22543                 C[NH2+]C(C#C)C(C)=N[O-]                           CC(=CC#C)[N][O].CN                    CC(=N[O])[C@H](C#C)[NH2]C            29.16287
   22681                 [O-]N=C(CC1C[NH2+]1)C=O                       [O]N[C](C=O)C[C@H]1CN1                    [O]N=C(C=O)C[C@H]1C[NH2]1            34.04870
   22971                 [O-]N=C(C#N)C1CC[NH2+]1                            NCCC=C(C#N)[N][O]                    [O]N=C(C#N)[C@H]1CC[NH2]1            51.54756
   22972                 [O-]N=C(C#N)C1C[NH2+]C1                           [O]N[C](C1CNC1)C#N                        [O]N=C(C1C[NH2]C1)C#N            10.85446
   22973                 [O-]N=C(C=O)C1CC[NH2+]1                               NCCC=C(N=O)C=O                    [O]N=C([C@H]1CC[NH2]1)C=O            33.71669
   22979                  OCC(=N[O-])C1CC[NH2+]1                                NCCC=C(N=O)CO                     OCC(=N[O])[C@H]1CC[NH2]1            41.77114
   23066                 CC(=N[O-])C12C[NH+]1CC2                           [O][N]C(=C1CNCC1)C                   [O]N=C([C@@]12CC[N@H]2C1)C            44.92742
   23140                 [O-]N=C(CC#C)C1C[NH2+]1                               NCC=C(N=O)CC#C                    [O]N=C([C@H]1C[NH2]1)CC#C            27.72844
   23149                  C[NH2+]CC(=N[O-])C1CN1                        CNC[C]([C@H]1CN1)N[O]                     C[NH2]CC(=N[O])[C@H]1CN1            15.95680
   23152                  COCC(=N[O-])C1C[NH2+]1                                COCC(=CCN)N=O                     COCC(=N[O])[C@H]1C[NH2]1            42.24267
   23615                [O-]N=C(C1C[NH2+]1)C1CO1                       NCC=C([C@H]1CO1)[N][O]               [O]N=C([C@H]1CO1)[C@H]1C[NH2]1            44.22025
   23619                         FC1=CC(=N)C=CO1                       F[C@@H]1OC=CC(=C1)[NH]                                N=c1ccoc(c1)F            7.070194
   23620                         FC1=CC(=N)N=CN1                       F[C@@H]1NC=NC(=C1)[NH]                             N=c1nc[nH]c(c1)F            1.745828
   23621                         FC1=CC(=N)N=CO1                       F[C@@H]1OC=NC(=C1)[NH]                                N=c1ncoc(c1)F            2.782800
   23625                         FC1=NC(=N)C=CN1                            FC1=NC(=CCN1)[NH]                             Fc1nc(=N)cc[nH]1            2.225743
   23626                         FC1=NC(=N)C=CO1                            FC1=NC(=CCO1)[NH]                                Fc1nc(=N)cco1            2.744100
   23627                         FC1=NC(=N)N=CN1                            FC1=NC(=NCN1)[NH]                             Fc1nc(=N)nc[nH]1            2.597569
   23628                         FC1=NC(=N)N=CO1                        [NH][C@H]1N=C(F)OC=N1                                Fc1nc(=N)nco1            3.040671
   23631                         FC1=CC(=N)NC=N1                        [NH]C1=C[C@H](N=CN1)F                             Fc1nc[nH]c(=N)c1            2.183327
   23632                         FC1=CC(=N)OC=C1                            [NH]C1=CC(=CCO1)F                                Fc1ccoc(=N)c1            2.457057
   23633                         FC1=CC(=N)OC=N1                       [NH]C1=C[C@@H](N=CO1)F                                Fc1ncoc(=N)c1            2.562364
   23639                         FC1=NC(=N)NC=N1                            [NH]C1=NC(=NCN1)F                       [NH]C1=N[C@@H](N=CN1)F            2.613165
   23641                         FC1=NC(=N)OC=N1                            [NH]C1=NC(=NCO1)F                       [NH]C1=N[C@@H](N=CO1)F            3.239494
   23698                         FC1=NC=NC(=N)N1                            [NH]C1=NCN=C(N1)F                       [NH]C1=NC=N[C@@H](N1)F            2.527532
   23699                         FC1=NC=NC(=N)O1                            [NH]C1=NCN=C(O1)F                       [NH]C1=NC=N[C@@H](O1)F            4.202951
   23700                         FC1=NC=NC(=O)O1                           O=C=[N]=C[N]C(=O)F                                Fc1ncnc(=O)o1            19.58880
   23724                         FC1=CNC(=N)C=N1                            [NH]C1=CN=C(CN1)F                             Fc1c[nH]c(=N)cn1            1.759330
   23725                         FC1=CNC(=N)N=C1                            FC1=CN=C(NC1)[NH]                             Fc1cnc(=N)[nH]c1            22.82871
   23729                         FC1=COC(=N)C=C1                            FC1=COC(=CC1)[NH]                                Fc1ccc(=N)oc1            2.374410
   23763                           FC1=CC=CNC1=N                            [NH]C1=C(F)C=CCN1                            FC1=C([NH])NC=CC1            2.302648
   23771                           FC1=NC=CNC1=N                         FC1=NC=CN[C@@H]1[NH]                               N=c1[nH]ccnc1F            7.548983
   23775                           FC1=CNC=CC1=N                              [NH]C1=CCNC=C1F                               N=c1cc[nH]cc1F            1.795741
   23777                           FC1=CNC=NC1=N                              FC1=CNCN=C1[NH]                            FC1=C([NH])N=CNC1            2.146291
   23778                           FC1=COC=CC1=N                              [NH]C1=CCOC=C1F                                  N=c1ccocc1F            1.932589
   23780                           FC1=COC=NC1=N                            FC1=C([NH])N=COC1                                  Fc1cocnc1=N            26.67450
   23790                         FC1=CC(=N)C=NN1                       [NH]C1=C[C@@H](F)NN=C1                             Fc1cc(=N)cn[nH]1            2.160299
   23793                         FC1=CC(=N)N=NO1                        [NH][C][CH]C(=O)F.N#N                          FC1=CC(=N[N]O1)[NH]            34.12514
   23794                         FC1=CC(=N)NN=C1                        [NH]C1=C[C@H](C=NN1)F                             Fc1cc(=N)[nH]nc1            2.780931
   23795                         FC1=CC(=N)NN=N1                              [NH]C1NNNC(C1)F                             N=C1N[N]N=C(C1)F            2.580004
   23799                         FC1=CC(=O)N=NO1                         [O][C][CH]C(=O)F.N#N                                Fc1cc(=O)nno1            37.40446
   23814                           FC1=CNN=CC1=N                            FC1=C([NH])C=NNC1                               N=c1cn[nH]cc1F            1.909402
   23819                           FC1=CON=NC1=O                          [O][C][C](C=O)F.N#N                                  Fc1connc1=O            44.39162
   23822                         FC1=NC(=N)N=NO1                         [NH][C][N]C(=O)F.N#N                       F[C@@H]1ON=NC(=N1)[NH]            58.27165
   23823                         FC1=NC(=N)NN=C1                              FC1CNNC(N1)[NH]                       [NH]C1=N[C@@H](C=NN1)F            2.798266
   23828                         FC1=NC(=O)N=NO1                              O=C=NC(=O)F.N#N                                O=c1nnoc(n1)F            59.89220
   23833                           FC1=NC=NNC1=N                          [NH][C@H]1NN=CN=C1F                               Fc1ncn[nH]c1=N            42.60558
   23839                         FC1=NNC(=N)C=C1                            [NH]C1=CCC(=NN1)F                             Fc1ccc(=N)[nH]n1            2.579413
   23841                         FC1=NNC(=N)N=C1                            FC1=NNC(=NC1)[NH]                             Fc1cnc(=N)[nH]n1            2.589879
   24774                        N=C1C=C2CCN2C=N1                         [NH]C1=NCN2C(=C1)CC2                             N=c1ncn2c(c1)CC2            2.396537
   24775                        N=C1C=CN2CCC2=N1                         [NH]C1=CCN2C(=N1)CC2                        C1CN2[C]1[N]C(=N)C=C2            8.533850
   24776                        N=C1N=CN2CCC2=N1                      [NH][C@@H]1N=C2CCN2C=N1                        C1CN2[C]1[N]C(=N)N=C2            43.34620
   24781                        N=C1C=CN=C2CCN12                           [NH]C1=CCN=C2N1CC2                               N=c1ccnc2n1CC2            8.510433
   24782                        N=C1N=CN=C2CCN12                           [NH]C1=NCN=C2N1CC2                               N=c1ncnc2n1CC2            3.065513
   24788                       N=C1C=C(NC=N1)C#C                          [NH]C1=NCNC(=C1)C#C                           N=c1cc(C#C)[nH]cn1            2.248502
   24789                       N=C1C=C(NC=N1)C#N                          [NH]C1=NCNC(=C1)C#N                           N=c1cc(C#N)[nH]cn1            32.01712
   24790                       N=C1C=C(OC=N1)C#C                     [NH]C1=C[C@@H](OC=N1)C#C                              N=c1cc(ocn1)C#C            2.152654
   24791                       N=C1C=C(OC=N1)C#N                     [NH]C1=C[C@@H](OC=N1)C#N                              N=c1cc(ocn1)C#N            2.194478
   24792                       N=C1C=CNC(=N1)C#C                     [NH]C1=N[C@@H](NC=C1)C#C                           N=c1cc[nH]c(n1)C#C            1.928484
   24793                       N=C1C=CNC(=N1)C#N                     [NH]C1=N[C@@H](NC=C1)C#N                           N=c1cc[nH]c(n1)C#N            2.005070
   24796                       N=C1C=COC(=N1)C#C                          [NH]C1=CCOC(=N1)C#C                              N=c1ccoc(n1)C#C            2.137426
   24797                       N=C1C=COC(=N1)C#N                          [NH]C1=CCOC(=N1)C#N                              N=c1ccoc(n1)C#N            2.174118
   24800                       N=C1N=COC(=N1)C#N                     [NH][C@@H]1N=C(OC=N1)C#N                              N=c1nc(ocn1)C#N            2.434118
   24813                         N=C1C=CNC=C1C#N                            N#CC1=CNCC=C1[NH]                          N#CC1=C([NH])C=CNC1            1.525220
   24814                         N=C1C=COC=C1C#C                            C#CC1=COCC=C1[NH]                          C#CC1=C([NH])C=COC1            1.607608
   24815                         N=C1C=COC=C1C#N                            N#CC1=COCC=C1[NH]                          N#CC1=C([NH])C=COC1            1.607204
   24816                         N=C1N=CNC=C1C#C                            C#CC1=CNCN=C1[NH]                          C#CC1=C([NH])N=CNC1            1.803989
   24817                         N=C1N=CNC=C1C#N                            N#CC1=CNCN=C1[NH]                          N#CC1=C([NH])N=CNC1            1.779132
   24871                       N=C1NC(=CC=N1)C#N                     N#C[C@@H]1C=CN=C(N1)[NH]                           N#Cc1ccnc(=N)[nH]1            2.290771
   24874                       N=C1NC(=NC=C1)C#C                          [NH]C1=CCN=C(N1)C#C                           N=c1ccnc([nH]1)C#C            2.030957
   24875                       N=C1NC(=NC=C1)C#N                          [NH]C1=CCN=C(N1)C#N                           N=c1ccnc([nH]1)C#N            2.119862
   24877                       N=C1NC(=NC=N1)C#N                     [NH]C1=NC=N[C@@H](N1)C#N                           N=c1ncnc([nH]1)C#N            41.84277
   24878                       N=C1OC(=CC=C1)C#C                      C#C[C@H]1C=CC=C(O1)[NH]                          [NH]C1=CCC=C(O1)C#C            2.320566
   24879                       N=C1OC(=CC=C1)C#N                      N#C[C@H]1C=CC=C(O1)[NH]                          [NH]C1=CCC=C(O1)C#N            2.365795
   24887                       N=C1OC(=NC=N1)C#N                          [NH]C1=NCN=C(O1)C#N                      [NH]C1=NC=N[C@H](O1)C#N            42.09705
   24916                      N=C1NC2=C(CC=C2)O1                    [NH][C@@H]1OC2=C(N1)C=CC2                         N=c1oc2c([nH]1)C=CC2            2.189888
   24917                      N=C1NC2=C(N1)C=CO2                       [NH][C@H]1Nc2c(N1)cco2                       N=c1[nH]c2c([nH]1)cco2            2.127318
   24918                      N=C1NC2=C(N1)N=CO2                       [NH][C@H]1Nc2c(N1)nco2                       N=c1[nH]c2c([nH]1)nco2            24.32808
   24919                      N=C1NC2=C(NC=C2)O1                   [NH][C@@H]1Nc2c(O1)[nH]cc2                       N=c1[nH]c2c(o1)[nH]cc2            2.546307
   24920                      N=C1NC2=C(NC=N2)O1                    [NH][C@H]1Nc2c(O1)[nH]cn2                       N=c1[nH]c2c(o1)[nH]cn2            44.33972
   24921                      N=C1NC2=C(O1)C=CC2                    [NH][C@@H]1NC2=C(O1)C=CC2                         N=c1oc2c([nH]1)CC=C2            2.061809
   24922                      N=C1NC2=C(O1)C=CN2                    [NH][C@H]1Oc2c(N1)[nH]cc2                       N=c1oc2c([nH]1)[nH]cc2            26.25734
   24923                      N=C1NC2=C(O1)C=CO2                      [NH][C@@H]1Oc2c(N1)occ2                          N=c1oc2c([nH]1)occ2            4.918498
   24924                      N=C1NC2=C(O1)N=CN2                   [NH][C@@H]1Oc2c(N1)[nH]cn2                       N=c1oc2c([nH]1)[nH]cn2            2.260208
   24925                      N=C1NC2=C(O1)N=CO2                      [NH][C@@H]1Oc2c(N1)ocn2                          N=c1oc2c([nH]1)ocn2            2.320992
   24926                      N=C1NC2=C(OC=C2)O1                       [NH][C@H]1Nc2c(O1)occ2                          N=c1oc2c([nH]1)cco2            3.000252
   24927                      N=C1NC2=C(OC=N2)O1                       [NH][C@H]1Nc2c(O1)ocn2                          N=c1oc2c([nH]1)nco2            3.141806
   24928                      N=C1OC2=C(O1)C=CC2                    [NH][C@@H]1OC2=C(O1)CC=C2                            N=c1oc2c(o1)CC=C2            2.194336
   24929                      N=C1OC2=C(O1)C=CN2                   [NH][C@@H]1Oc2c(O1)cc[nH]2                          N=c1oc2c(o1)cc[nH]2            2.521759
   24930                      N=C1OC2=C(O1)C=CO2                       [NH][C@H]1Oc2c(O1)cco2                             N=c1oc2c(o1)cco2            4.897933
   24931                      N=C1OC2=C(O1)N=CN2                    [NH][C@H]1Oc2c(O1)nc[nH]2                          N=c1oc2c(o1)nc[nH]2            43.69484
   24932                      N=C1OC2=C(O1)N=CO2                      [NH][C@@H]1Oc2c(O1)nco2                             N=c1oc2c(o1)nco2            3.109635
   24970                       N=C1NC2=C(CCC2)O1                      [NH][C@H]1OC2=C(N1)CCC2                          N=c1[nH]c2c(o1)CCC2            2.301065
   24971                       N=C1NC2=C(CCN2)O1                      [NH][C@H]1NC2=C(O1)CCN2                          N=c1oc2c([nH]1)NCC2            5.009420
   24972                       N=C1NC2=C(CCO2)O1                      [NH][C@H]1OC2=C(N1)OCC2                          N=c1oc2c([nH]1)OCC2            5.059004
   24973                       N=C1NC2=C(COC2)O1                      [NH][C@H]1OC2=C(N1)COC2                          N=c1[nH]c2c(o1)COC2            5.718055
   24974                       N=C1NC2=C(OCC2)O1                      [NH][C@H]1NC2=C(O1)OCC2                          N=c1oc2c([nH]1)CCO2            5.033065
   24975                       N=C1NC2=C(OCO2)O1             [NH][C@@H]1O[C@@H]2[C@H](N1)OCO2                          N=c1[nH]c2c(o1)OCO2            2.970279
   24976                       N=C1OC2=C(CCC2)O1                     [NH][C@@H]1OC2=C(O1)CCC2                             N=c1oc2c(o1)CCC2            5.681246
   24977                       N=C1OC2=C(CNC2)O1                     [NH][C@@H]1OC2=C(O1)CNC2                             N=c1oc2c(o1)CNC2            11.22546
   24978                       N=C1OC2=C(COC2)O1                     [NH][C@@H]1OC2=C(O1)COC2                             N=c1oc2c(o1)COC2            5.768660
   24979                       N=C1OC2=C(NCC2)O1                     [NH][C@@H]1OC2=C(O1)CCN2                             N=c1oc2c(o1)CCN2            4.941792
   24980                       N=C1OC2=C(OCC2)O1                      [NH][C@H]1OC2=C(O1)CCO2                             N=c1oc2c(o1)CCO2            5.025912
   24981                       N=C1OC2=C(OCO2)O1             [NH][C@@H]1O[C@@H]2[C@H](O1)OCO2                             N=c1oc2c(o1)OCO2            3.182721
   25013                       N=C1NC(=CO1)C1CC1                      [NH][C@H]1OC=C(N1)C1CC1                          N=c1occ([nH]1)C1CC1            4.405770
   25014                       N=C1NC(=CO1)C1CN1                  [NH][C@H]1OC=C(N1)[C@H]1CN1                      C1N[C@H]1c1coc(=N)[nH]1            55.44122
   25015                       N=C1NC(=CO1)C1CO1                  [NH][C@H]1OC=C(N1)[C@H]1CO1                      C1O[C@H]1c1coc(=N)[nH]1            1.968128
   25016                       N=C1NC(=CO1)N1CC1                     [NH][C@@H]1OC=C(N1)N1CC1                          N=c1occ([nH]1)N1CC1            7.148437
   25017                       N=C1NC=C(O1)C1CC1                      [NH][C@H]1NC=C(O1)C1CC1                          N=c1[nH]cc(o1)C1CC1            6.788816
   25018                       N=C1NC=C(O1)C1CN1                  [NH][C@H]1NC=C(O1)[C@H]1CN1                      C1N[C@H]1c1c[nH]c(=N)o1            7.556228
   25019                       N=C1NC=C(O1)C1CO1                  [NH][C@H]1NC=C(O1)[C@H]1CO1                      C1O[C@H]1c1c[nH]c(=N)o1            3.056408
   25020                       N=C1NC=C(O1)N1CC1                      [NH][C@H]1NC=C(O1)N1CC1                          N=c1[nH]cc(o1)N1CC1            11.72325
   25021                       N=C1OC=C(O1)C1CC1                      [NH][C@H]1OC=C(O1)C1CC1                             N=c1occ(o1)C1CC1            3.144101
   25022                       N=C1OC=C(O1)C1CN1                  [NH][C@H]1OC=C(O1)[C@H]1CN1                         C1N[C@H]1c1coc(=N)o1            54.82045
   25023                       N=C1OC=C(O1)C1CO1                  [NH][C@H]1OC=C(O1)[C@H]1CO1                         C1O[C@H]1c1coc(=N)o1            7.724421
   25024                       N=C1OC=C(O1)N1CC1                      [NH][C@H]1OC=C(O1)N1CC1                             N=c1occ(o1)N1CC1            8.919516
   25059                        N=C1NC(CC#C)=CO1                       [NH][C@H]1NC(=CO1)CC#C                         C(c1coc(=N)[nH]1)C#C            2.608257
   25060                        N=C1NC(CC#N)=CO1                       [NH][C@H]1NC(=CO1)CC#N                         C(c1coc(=N)[nH]1)C#N            2.356013
   25061                        N=C1NC=C(CC#C)O1                       [NH][C@H]1NC=C(O1)CC#C                         C(c1c[nH]c(=N)o1)C#C            24.55840
   25062                        N=C1NC=C(CC#N)O1                      [NH][C@@H]1NC=C(O1)CC#N                         C(c1c[nH]c(=N)o1)C#N            4.186750
   25063                        N=C1OC=C(CC#C)O1                       [NH][C@H]1OC(=CO1)CC#C                            C(c1coc(=N)o1)C#C            24.55931
   25064                        N=C1OC=C(CC#N)O1                       [NH][C@H]1OC(=CO1)CC#N                            C(c1coc(=N)o1)C#N            4.252169
   25076                        N=C1OC=C2C=CCN12                       [NH][C@H]1OC=C2N1CC=C2                              N=c1occ2n1CC=C2            7.828702
   25079                        N=C1OC=C2CC=CN12                       [NH][C@H]1OC=C2N1C=CC2                              C1C=Cn2c1coc2=N            7.895379
   25082                         N=C1OC=C2CCCN12                        [NH][C@H]1OC=C2N1CCC2                               N=c1occ2n1CCC2            4.848112
   25083                         N=C1OC=C2NCCN12                        [NH][C@H]1OC=C2N1CCN2                             C1CNc2n1c(=N)oc2            1.962699
   25084                         N=C1OC=C2OCCN12                       [NH][C@@H]1OC=C2N1CCO2                             C1COc2n1c(=N)oc2            2.015080
   25131                       N=C1NC=NC(=N1)C#N                          [NH]C1=NC(=NCN1)C#N                     [NH]C1=N[C@@H](N=CN1)C#N            42.06213
   25155                         N=C1OC=CN1C1CC1                       [NH][C@@H]1OC=CN1C1CC1                               N=c1occn1C1CC1            4.365759
   25158                          N=C1OC=CN1CC#C                        [NH][C@@H]1OC=CN1CC#C                              C(n1ccoc1=N)C#C            23.44606
   25159                          N=C1OC=CN1CC#N                        [NH][C@@H]1OC=CN1CC#N                              C(n1ccoc1=N)C#N            23.09320
   25165                         N=C1NC=NC=C1C#C                          C#CC1=C([NH])NC=NC1                           N=c1c(cnc[nH]1)C#C            2.051405
   25167                         N=C1OC=CC=C1C#C                          C#CC1=C([NH])OC=CC1                                N=c1occcc1C#C            2.373624
   25168                         N=C1OC=CC=C1C#N                          N#CC1=C([NH])OC=CC1                                N=c1occcc1C#N            2.440883
   25171                         N=C1OC=NC=C1C#C                          C#CC1=C([NH])OC=NC1                                N=c1ocncc1C#C            45.06936
   25172                         N=C1OC=NC=C1C#N                          N#CC1=C([NH])OC=NC1                                N=c1ocncc1C#N            6.703094
   25328                       N=C1C=C(NC=N1)C=O                          [NH]C1=NCNC(=C1)C=O                           N=c1cc(C=O)[nH]cn1            8.764130
   25329                       N=C1C=C(OC=N1)C=O                      [NH]C1=C[C@H](OC=N1)C=O                              N=c1cc(C=O)ocn1            1.847101
   25330                       N=C1C=CNC(C=O)=N1                      [NH]C1=N[C@H](NC=C1)C=O                           N=c1cc[nH]c(n1)C=O            2.219296
   25331                       N=C1C=COC(C=O)=N1                          [NH]C1=CCOC(=N1)C=O                              N=c1ccoc(n1)C=O            8.576770
   25332                       N=C1N=COC(C=O)=N1                     [NH]C1=N[C@@H](OC=N1)C=O                              N=c1nc(C=O)ocn1            10.57468
   25338                       N=C1NC=NC(C=O)=C1                      [NH]C1=C[C@H](N=CN1)C=O                           N=c1cc(C=O)nc[nH]1            8.230711
   25339                       N=C1NC=NC(C=O)=N1                          [NH]C1=NC(=NCN1)C=O                     [NH]C1=N[C@@H](N=CN1)C=O            2.401601
   25342                       N=C1OC=NC(C=O)=C1                      [NH]C1=C[C@H](N=CO1)C=O                              N=c1cc(C=O)nco1            7.366676
   25383                       N=C1NC(C=O)=NC=C1                          [NH]C1=CCN=C(N1)C=O                           N=c1ccnc([nH]1)C=O            26.29509
   25384                       N=C1NC(C=O)=NC=N1                     [NH]C1=NC=N[C@@H](N1)C=O                           N=c1ncnc([nH]1)C=O            49.28554
   25385                       N=C1OC(C=O)=CC=C1                     O=C[C@@H]1C=CC=C(O1)[NH]                              O=Cc1cccc(=N)o1            2.378005
   25388                       N=C1OC(C=O)=NC=C1                          [NH]C1=CCN=C(O1)C=O                              N=c1ccnc(o1)C=O            8.241037
   25389                       N=C1OC(C=O)=NC=N1                          [NH]C1=NCN=C(O1)C=O                     [NH]C1=NC=N[C@@H](O1)C=O            43.80754
   25400                         N=C1NC=CN=C1C=O                              O=CC1NCCNC1[NH]                          O=CC1=C([NH])NCC=N1            1.549327
   25402                         N=C1OC=CC=C1C=O                          O=CC1=C([NH])OC=CC1                                N=c1occcc1C=O            11.99892
   25404                         N=C1OC=NC=C1C=O                          O=CC1=C([NH])OC=NC1                                N=c1ocncc1C=O            12.61536
   25435                         N=C1C=COC=C1C=O                            O=CC1=COCC=C1[NH]                          O=CC1=C([NH])C=COC1            33.54071
   25441                       N=C1C=CN(C=O)C=N1                          [NH]C1=CCN(C=N1)C=O                              O=Cn1ccc(=N)nc1            2.524677
   25442                       N=C1N=CN(C=O)C=N1                      O=CN1C=N[C@H](N=C1)[NH]                              O=Cn1cnc(=N)nc1            36.82759
   25461                         N=C1C=CC=CN1C=O                            O=CN1C=CCC=C1[NH]                                O=Cn1ccccc1=N            9.412611
   25462                         N=C1C=CN=CN1C=O                            [NH]C1=CCN=CN1C=O                                N=c1ccncn1C=O            9.637861
   25463                         N=C1C=NC=CN1C=O                            O=CN1CC=NC=C1[NH]                                O=Cn1ccncc1=N            7.733501
   25464                         N=C1N=CC=CN1C=O                       [NH][C@@H]1N=CC=CN1C=O                            [NH]C1=NC=CCN1C=O            5.118153
   25465                         N=C1N=CN=CN1C=O                            O=CN1CN=CN=C1[NH]                            O=CN1C=NCN=C1[NH]            9.553138
   25524                        N=C1NC(CC=O)=CO1                      [NH][C@@H]1NC(=CO1)CC=O                         C(c1coc(=N)[nH]1)C=O            1.873600
   25525                        N=C1NC(NC=O)=CO1                      [NH][C@@H]1NC(=CO1)NC=O                           N=c1occ([nH]1)NC=O            3.848006
   25526                        N=C1NC=C(CC=O)O1                      [NH][C@@H]1NC=C(O1)CC=O                         C(c1c[nH]c(=N)o1)C=O            53.74025
   25527                        N=C1NC=C(NC=O)O1                      [NH][C@@H]1NC=C(O1)NC=O                           N=c1oc(c[nH]1)NC=O            13.29476
   25528                        N=C1OC=C(CC=O)O1                       [NH][C@H]1OC(=CO1)CC=O                            C(c1coc(=N)o1)C=O            4.660929
   25529                        N=C1OC=C(NC=O)O1                       [NH][C@H]1OC(=CO1)NC=O                              N=c1oc(co1)NC=O            13.10575
   25530                        N=C1OC=C(OC=O)O1                       [NH][C@H]1OC(=CO1)OC=O                              N=c1oc(co1)OC=O            4.643246
   25531                [NH2+]=CNC1=COC(=O)[N-]1                       [NH2]=CNc1coc(=O)[nH]1                      [CH]1OC(=O)N=C1NC=[NH2]            11.36013
   25533                        N=COC1=CNC(=N)O1                 [NH][CH]OC1=CN[C@@H](O1)[NH]                           N=COc1c[nH]c(=N)o1            2.643365
   25536                        N=COC1=COC(=N)O1                  [NH][CH]OC1=CO[C@H](O1)[NH]                              N=COc1coc(=N)o1            56.84294
   25551                          N=C1OC=CN1CC=O                        [NH][C@@H]1OC=CN1CC=O                              C(n1ccoc1=N)C=O            59.55729
   25680                        CC#CC1=CNC(=N)O1                      CC#CC1=CN[C@@H](O1)[NH]                           CC#Cc1c[nH]c(=N)o1            2.015702
   25683                        CC#CC1=COC(=N)N1                      CC#CC1=CO[C@@H](N1)[NH]                           CC#Cc1coc(=N)[nH]1            1.670984
   25684                        CC#CC1=COC(=N)O1                       CC#CC1=CO[C@H](O1)[NH]                              CC#Cc1coc(=N)o1            2.127365
   25729                      CC1=C(OC=N1)C(N)=N                               Cc1ncoc1C(=N)N                        Cc1ncoc1C(=[NH2])[NH]            48.14432
   25731                      NC(=N)C1=C(N)N=CO1                               NC(=N)c1ocnc1N                        [NH]C(=[NH2])c1ocnc1N            9.325337
   25734                      NC(=N)C1=C(O)N=CO1                               NC(=N)c1ocnc1O                        [NH]C(=[NH2])c1ocnc1O            2.902911
   25755                      CC1=C(N=CO1)C(N)=N                               Cc1ocnc1C(=N)N                        Cc1ocnc1C(=[NH2])[NH]            2.731795
   25757                      NC(=N)C1=C(N)OC=N1                               NC(=N)c1ncoc1N                        [NH]C(=[NH2])c1ncoc1N            40.84458
   25779                      CC1=COC(=C1)C(N)=N                             Cc1cc(oc1)C(=N)N                      Cc1cc(oc1)C(=[NH2])[NH]            10.70167
   25781                      CC1=COC(=N1)C(N)=N                             Cc1coc(n1)C(=N)N                      Cc1coc(n1)C(=[NH2])[NH]            6.969956
   25783                      NC(=N)C1=CC(N)=CO1                             Nc1coc(c1)C(=N)N                      Nc1coc(c1)C(=[NH2])[NH]            15.16310
   25784                      NC(=N)C1=NC(N)=CO1                             Nc1coc(n1)C(=N)N                      Nc1coc(n1)C(=[NH2])[NH]            7.226602
   25785                      NC(=N)C1=NC(O)=CO1                             NC(=N)c1nc(co1)O                      [NH]C(=[NH2])c1nc(co1)O            7.267091
   25809                      CC1=CN=C(O1)C(N)=N                             Cc1cnc(o1)C(=N)N                      Cc1cnc(o1)C(=[NH2])[NH]            61.22620
   25813                      CC1=NC=C(O1)C(N)=N                             Cc1ncc(o1)C(=N)N                      Cc1ncc(o1)C(=[NH2])[NH]            11.02347
   25817                      NC(=N)C1=CN=C(N)O1                             Nc1ncc(o1)C(=N)N                      Nc1ncc(o1)C(=[NH2])[NH]            53.33646
   25819                      NC(=N)C1=CN=C(O)O1                             NC(=N)c1cnc(o1)O                      [NH]C(=[NH2])c1cnc(o1)O            11.08584
   25820                      NC(=N)C1=NC=C(N)O1                             Nc1cnc(o1)C(=N)N                      Nc1cnc(o1)C(=[NH2])[NH]            2.648736
   25829               NC1=C[NH+]=C(N1)C([O-])=O                           NC1=CN[CH]N1.O=C=O                      NC1=CN[C@H](N1)C(=O)[O]            45.02786
   25841                       NC(=N)C1=NC=CC=N1                               NC(=N)c1ncccn1                        [NH]C(=[NH2])c1ncccn1            25.57531
   25842                       NC(=N)C1=NC=NC=N1                               NC(=N)c1ncncn1                        [NH]C(=[NH2])c1ncncn1            2.268155
   25853                      CC(=O)C1=CNC(=N)O1                    CC(=O)C1=CN[C@@H](O1)[NH]                         CC(=O)c1c[nH]c(=N)o1            1.787598
   25856                      CC(=O)C1=COC(=N)O1                    CC(=O)C1=CO[C@@H](O1)[NH]                            CC(=O)c1coc(=N)o1            2.148374
   25860              NC(=[NH2+])C1=CNC(=O)[N-]1                        NC(=[NH2])C1CNC(=O)N1                    NC(=[NH2])C1=NC(=O)N[CH]1            10.43780
   25861              NC(=[NH2+])C1=COC(=N)[N-]1                    [NH][C]N=C(C(=[NH2])N)C=O                      [NH]c1occ(n1)C(=[NH2])N            54.90425
   25862              NC(=[NH2+])C1=COC(=O)[N-]1                      O=C[C](C(=[NH2])N)N=C=O                    NC(=[NH2])C1=NC(=O)O[CH]1            19.86243
   25863                      NC(=O)C1=CNC(=N)O1                    [NH][C@@H]1NC=C(O1)C(=O)N                         NC(=O)c1c[nH]c(=N)o1            10.72138
   25866                      NC(=O)C1=COC(=N)O1                     [NH][C@H]1OC=C(O1)C(=O)N                            NC(=O)c1coc(=N)o1            47.90137
   25883                      CC1=NC(=CO1)C(N)=N                             Cc1nc(co1)C(=N)N                      Cc1nc(co1)C(=[NH2])[NH]            2.822077
   25885                      NC(=N)C1=COC(N)=N1                             Nc1occ(n1)C(=N)N                      Nc1occ(n1)C(=[NH2])[NH]            14.76895
   25886              NC(=[NH2+])C1=COC([O-])=C1                 NC(=[NH2])[C](C=O)[CH][C][O]                    NC(=[NH2])C1=COC(=O)[CH]1            38.59650
   25902                NC(=[NH2+])C1=CNC=C1[O-]                            NC(=N)c1c[nH]cc1O                      NC(=[NH2])c1c[nH]cc1[O]            5.752052
   25903                NC(=[NH2+])C1=COC=C1[O-]                               NC(=N)c1cocc1O                         NC(=[NH2])c1cocc1[O]            5.805617
   25931                NC(=[NH2+])N1C=NC=C1[O-]                               NC(=N)n1cncc1O                      NC(=[NH2])N1C=N[CH]C1=O            5.340054
   25937                        CC(=O)N1C=CNC1=N                      CC(=O)N1C=CN[C@@H]1[NH]                           CC(=O)n1cc[nH]c1=N            2.662134
   25939                        CC(=O)N1C=COC1=N                       CC(=O)N1C=CO[C@H]1[NH]                              CC(=O)n1ccoc1=N            2.674420
   25941                        NC(=N)N1C=CNC1=O                           NC(=N)n1cc[nH]c1=O                    [NH]C(=[NH2])n1cc[nH]c1=O            2.688446
   25942                        NC(=N)N1C=COC1=O                              NC(=N)n1ccoc1=O                       [NH]C(=[NH2])n1ccoc1=O            2.113151
   25943                        NC(=O)N1C=CNC1=N                      [NH][C@@H]1NC=CN1C(=O)N                           NC(=O)n1cc[nH]c1=N            41.33630
   25945                        NC(=O)N1C=COC1=N                      NC(=O)N1C=CO[C@@H]1[NH]                              NC(=O)n1ccoc1=N            51.78747
   25974                        NC(=N)OC1=NC=CO1                               NC(=N)Oc1ncco1                        [NH]C(=[NH2])Oc1ncco1            13.21740
   26122               CC([NH3+])C1=C([O-])C=CO1                              CC=C1OC=CC1=O.N                      C[C@H](c1occc1[O])[NH3]            39.74678
   26153               CC([NH3+])C1=C([O-])OC=C1                              CC=C1C=COC1=O.N                    C[C@H]([C]1C=COC1=O)[NH3]            40.13226
   26154               CC([NH3+])C1=C([O-])OC=N1                              CC=C1N=COC1=O.N                    C[C@H]([C]1N=COC1=O)[NH3]            33.37372
   26187               CC([NH3+])C1=CC([O-])=CO1                       CC=C1[CH]C(=O)[CH]O1.N                    C[C@H](c1cc(co1)[O])[NH3]            49.16837
   26229               CC([NH3+])C1=CC=C([O-])O1                       C[CH]C1=C[CH]C(=O)O1.N                 C[C@H](C1=C[CH]C(=O)O1)[NH3]            52.29981
   26230               CC([NH3+])C1=CN=C([O-])O1                            CC=C1OC(=O)N=C1.N                  C[C@H](c1c[nH]c(=O)o1)[NH3]            48.24118
   26293                       CC(C)C1=CNC(=N)O1                      CC(C1=CN[C@H](O1)[NH])C                          CC(c1c[nH]c(=N)o1)C            2.199780
   26296                       CC(C)C1=COC(=N)N1                     CC(C1=CO[C@@H](N1)[NH])C                          CC(c1coc(=N)[nH]1)C            7.748050
   26297                       CC(C)C1=COC(=N)O1                     CC(C1=CO[C@@H](O1)[NH])C                             CC(c1coc(=N)o1)C            4.453584
   26300                       CC(O)C1=CNC(=N)O1                 C[C@H](C1=CN[C@@H](O1)[NH])O                      C[C@H](c1c[nH]c(=N)o1)O            2.485199
   26303                       CC(O)C1=COC(=N)N1                  C[C@H](C1=CO[C@H](N1)[NH])O                      C[C@H](c1coc(=N)[nH]1)O            3.841958
   26304                       CC(O)C1=COC(=N)O1                 C[C@H](C1=CO[C@@H](O1)[NH])O                         C[C@H](c1coc(=N)o1)O            3.129546
   26307                       CN(C)C1=CNC(=N)O1                     [NH][C@@H]1NC=C(O1)N(C)C                          CN(c1c[nH]c(=N)o1)C            45.20304
   26310                       CN(C)C1=COC(=N)O1                      [NH][C@H]1OC=C(O1)N(C)C                             CN(c1coc(=N)o1)C            5.045267
   26323               CC([NH3+])C1=COC([O-])=C1                        C[C@H](C1=COC(=O)C1)N                 C[C@H](C1=COC(=O)[CH]1)[NH3]            41.14530
   26324               CC([NH3+])C1=COC([O-])=N1                      C[C@H](c1coc(=O)[nH]1)N                 C[C@H](C1=NC(=O)O[CH]1)[NH3]            8.079846
   26349                 CC([NH3+])C1=COC=C1[O-]                            C[C@H](c1cocc1O)N                      C[C@H](c1cocc1[O])[NH3]            15.77332
   26375                         CC(C)N1C=COC1=N                        CC(N1C=CO[C@H]1[NH])C                               CC(n1ccoc1=N)C            2.118016
   26528                      CC1=C(N)C(=N)N=CN1                           NC1=C(C)NCN=C1[NH]                      C[C@@H]1NC=NC(=C1N)[NH]            10.45555
   26539              CC1=C([O-])C(=[NH2+])C=CO1                          O=C1[C](C)OC=C[C]1N                          CC1=C([O])C(=CCO1)N            5.355981
   26540                      CC1=C(O)C(=N)N=CN1                         CC1=C(O)C(=NCN1)[NH]                      C[C@@H]1NC=NC(=C1O)[NH]            2.989944
   26547                        CC1=C(O)OC=CC1=N                      O[C@@H]1OC=CC(=C1C)[NH]                               N=c1ccoc(c1C)O            8.981478
   26549                        CC1=C(O)OC=NC1=N                       O[C@H]1OC=NC(=C1C)[NH]                               N=c1ncoc(c1C)O            2.633914
   26556                      NC1=C(O)C(=N)C=CN1                           OC1=C(N)NCC=C1[NH]                      N[C@@H]1NC=CC(=C1O)[NH]            41.36126
   26558                      NC1=C(O)C(=N)N=CN1                           OC1=C(N)NCN=C1[NH]                      N[C@@H]1NC=NC(=C1O)[NH]            31.08009
   26567                        NC1=C(O)OC=CC1=N                           NC1=C(O)OCC=C1[NH]                      NC1=C([NH])C=CO[C@@H]1O            3.048893
   26580                      CC1=C(N)C(=N)OC=C1                       NC1=C([NH])OC=C[C@H]1C                               Cc1ccoc(=N)c1N            9.632982
   26581                      CC1=C(N)C(=N)OC=N1                      C[C@@H]1N=COC(=C1N)[NH]                               Cc1ncoc(=N)c1N            9.632756
   26592                      CC1=C(O)C(=N)NC=N1                     [NH]C1=C(O)[C@H](N=CN1)C                            Cc1nc[nH]c(=N)c1O            30.59732
   26593                      CC1=C(O)C(=N)OC=C1                    [NH]C1=C(O)[C@@H](C=CO1)C                               Cc1ccoc(=N)c1O            3.003660
   26594                      CC1=C(O)C(=N)OC=N1                    [NH]C1=C(O)[C@@H](N=CO1)C                               Cc1ncoc(=N)c1O            2.918400
   26600                        CC1=C(O)N=CNC1=N                    [NH]C1=C(C)[C@@H](N=CN1)O                            Oc1nc[nH]c(=N)c1C            2.278174
   26602                        CC1=C(O)N=COC1=N                     [NH]C1=C(C)[C@H](N=CO1)O                               Oc1ncoc(=N)c1C            2.665395
   26846                      CC1=C(C)C=CC(=N)O1                     [NH]C1=CC=C([C@H](O1)C)C                         [NH]C1=CCC(=C(O1)C)C            6.280414
   26855                      CC1=C(N)C=CC(=N)O1                     [NH]C1=CC=C([C@H](O1)C)N                         [NH]C1=CCC(=C(O1)C)N            10.85568
   26873                      CC1=C(O)C=CC(=N)O1                     [NH]C1=CC=C([C@H](O1)C)O                         [NH]C1=CCC(=C(O1)C)O            2.462531
   26877                      CC1=C(O)N=CC(=N)N1                    [NH]C1=CN=C([C@@H](N1)C)O                          Cc1c(O)ncc(=N)[nH]1            46.12012
   26894                      NC1=C(N)C=NC(=O)O1                            O=C=NC=C(C(=O)N)N                               Nc1oc(=O)ncc1N            61.77325
   26904                      NC1=C(O)N=CC(=N)N1                     [NH]C1=CN=C([C@H](N1)N)O                          Nc1c(O)ncc(=N)[nH]1            2.171098
   26921                      OC1=C(O)N=CC(=N)N1                    [NH]C1=CN=C([C@@H](N1)O)O                          Oc1c(O)ncc(=N)[nH]1            35.04999
   27011                      CC1=C(NC(=N)O1)C#C                     C#CC1=C(C)O[C@H](N1)[NH]                           C#Cc1[nH]c(=N)oc1C            2.162184
   27014                      CC1=C(OC(=N)N1)C#C                    C#CC1=C(C)N[C@@H](O1)[NH]                           C#Cc1oc(=N)[nH]c1C            33.90106
   27015                      CC1=C(OC(=N)N1)C#N                     N#CC1=C(C)N[C@H](O1)[NH]                           N#Cc1oc(=N)[nH]c1C            1.932417
   27016                      CC1=C(OC(=N)O1)C#C                     C#CC1=C(C)O[C@H](O1)[NH]                              C#Cc1oc(=N)oc1C            2.220359
   27017                      CC1=C(OC(=N)O1)C#N                    N#CC1=C(C)O[C@@H](O1)[NH]                              N#Cc1oc(=N)oc1C            2.139821
   27021                      NC1=C(NC(=N)O1)C#C                     C#CC1=C(N)O[C@H](N1)[NH]                           C#Cc1[nH]c(=N)oc1N            8.864351
   27024                      NC1=C(OC(=N)N1)C#C                     C#CC1=C(N)N[C@H](O1)[NH]                           C#Cc1oc(=N)[nH]c1N            1.869321
   27025                      NC1=C(OC(=N)N1)C#N                     N#CC1=C(N)N[C@H](O1)[NH]                           N#Cc1oc(=N)[nH]c1N            1.726940
   27026                      NC1=C(OC(=N)O1)C#C                     C#CC1=C(N)O[C@H](O1)[NH]                              C#Cc1oc(=N)oc1N            10.07229
   27027                      NC1=C(OC(=N)O1)C#N                     N#CC1=C(N)O[C@H](O1)[NH]                              N#Cc1oc(=N)oc1N            2.631362
   27037                      CC1=C(OC(=N)N1)C=O                     O=CC1=C(C)N[C@H](O1)[NH]                           O=Cc1oc(=N)[nH]c1C            1.872030
   27038                      CC1=C(OC(=N)O1)C=O                    O=CC1=C(C)O[C@@H](O1)[NH]                              O=Cc1oc(=N)oc1C            2.503558
   27043                      NC1=C(OC(=N)N1)C=O                     O=CC1=C(N)N[C@H](O1)[NH]                           O=Cc1oc(=N)[nH]c1N            9.997097
   27044                      NC1=C(OC(=N)O1)C=O                    O=CC1=C(N)O[C@@H](O1)[NH]                              O=Cc1oc(=N)oc1N            34.54130
   27294              CC1=CC(=[NH2+])C([O-])=CO1                       CC1=C[C](C(=O)[CH]O1)N                     C[C@@H]1OC=C(C(=C1)N)[O]            43.90792
   27307                        CC1=COC(N)=NC1=N                      CC1=CO[C@@H](N=C1[NH])N                             Nc1occ(c(=N)n1)C            2.438811
   27309                        CC1=COC(O)=CC1=N                     O[C@H]1OC=C(C(=C1)[NH])C                             Oc1occ(c(=N)c1)C            27.72238
   27311                        CC1=COC(O)=NC1=N                         OC1=NC(=C(CO1)C)[NH]                             Oc1occ(c(=N)n1)C            2.665343
   27314                      CC1=NC(=N)C(N)=CO1                    C[C@@H]1OC=C(C(=N1)[NH])N                         CC1=NC(=C(CO1)N)[NH]            2.774791
   27315                      CC1=NC(=N)C(O)=CN1                     C[C@H]1NC=C(C(=N1)[NH])O                         CC1=NC(=C(CN1)O)[NH]            34.92484
   27323              NC1=CC(=[NH2+])C([O-])=CO1                       NC1=C[C](C(=O)[CH]O1)N                     N[C@@H]1OC=C(C(=C1)N)[O]            57.24015
   27329                        NC1=CNC(O)=NC1=N                       [NH]C1=N[C@H](O)NC=C1N                         OC1=NC(=C(CN1)N)[NH]            2.240198
   27335                      NC1=NC(=N)C(N)=CO1                     N[C@H]1OC=C(C(=N1)[NH])N                             Nc1occ(c(=N)n1)N            9.843421
   27336               NC1=[NH+]C(=N)C([O-])=CN1                     [NH][C]1N[C](N)N[CH]C1=O                      N[C@H]1NC(=N)C(=CN1)[O]            60.01167
   27343                      OC1=NC(=N)C(O)=CN1                    O[C@@H]1NC=C(C(=N1)[NH])O                         OC1=NC(=C(CN1)O)[NH]            55.53113
   27361                      CC1=NC(=N)C=C(O)N1                     OC1=CC(=N[C@H](N1)C)[NH]                     O[C@H]1NC(=NC(=C1)[NH])C            39.35504
   27363                      CC1=NC(=N)N=C(C)N1                    C[C@@H]1NC(=NC(=N1)[NH])C                          Cc1[nH]c(C)nc(=N)n1            36.65257
   27364                      CC1=NC(=N)N=C(C)O1                    [NH][C@@H]1N=C(C)OC(=N1)C                             Cc1oc(C)nc(=N)n1            40.17287
   27365               CC1=NC(=N)[NH+]=C(N)[N-]1                     N[C@H]1NC(=NC(=N1)C)[NH]                          Cc1nc(N)[nH]c(=N)n1            31.51510
   27366                      CC1=NC(=N)N=C(N)O1                     CC1=NC(=N[C@H](O1)N)[NH]                             Cc1oc(N)nc(=N)n1            40.61182
   27367                      CC1=NC(=N)N=C(O)N1                     C[C@H]1NC(=NC(=N1)[NH])O                          Cc1[nH]c(O)nc(=N)n1            2.631877
   27368                      CC1=NC(=N)N=C(O)O1                    CC1=NC(=N[C@@H](O1)O)[NH]                             Cc1oc(O)nc(=N)n1            40.52942
   27389               NC1=[NH+]C(=N)C=C([O-])N1                       N[C]1NC(=CC(=O)N1)[NH]                       N[C]1NC(=N)[CH]C(=O)N1            32.96070
   27390                      NC1=NC(=N)N=C(N)O1                     NC1=N[C@H](N=C(O1)N)[NH]                             Nc1oc(N)nc(=N)n1            9.650637
   27391               NC1=[NH+]C(=N)N=C(O)[N-]1                    N[C@@H]1NC(=NC(=N1)O)[NH]                          Oc1nc(N)[nH]c(=N)n1            41.06852
   27392                      NC1=NC(=N)N=C(O)O1                    [NH][C@@H]1N=C(N)OC(=N1)O                             Nc1oc(O)nc(=N)n1            3.467330
   27402                      OC1=NC(=N)N=C(O)N1                     O[C@H]1NC(=NC(=N1)[NH])O                          Oc1[nH]c(O)nc(=N)n1            10.70686
   27403                      OC1=NC(=N)N=C(O)O1                    [NH][C@@H]1N=C(O)OC(=N1)O                             Oc1oc(O)nc(=N)n1            3.641911
   27475                      CC1=CC(=N)NC(=N)O1              [NH][C@@H]1NC(=C[C@H](O1)C)[NH]                         Cc1cc(=N)[nH]c(=N)o1            42.52796
   27493                      NC1=CC(=N)NC(=N)O1              [NH][C@@H]1O[C@H](N)C=C(N1)[NH]                    N=C1NC(=C[C@@H](O1)N)[NH]            2.349230
   27800                      CC1=NC(=N)NC(O)=N1                     C[C@H]1N=C([NH])NC(=N1)O                    [NH]C1=NC(=N[C@@H](N1)O)C            30.82915
   27802                      CC1=NC(=N)OC(N)=N1                    C[C@@H]1N=C([NH])OC(=N1)N                    N[C@@H]1OC(=NC(=N1)C)[NH]            42.29439
   27804                      CC1=NC(=N)OC(O)=N1                     C[C@H]1N=C([NH])OC(=N1)O                    [NH]C1=NC(=N[C@@H](O1)O)C            3.435865
   27814                      CC1=NC(C)=NC(=N)N1                    C[C@@H]1NC(=NC(=N1)C)[NH]                          Cc1nc(C)[nH]c(=N)n1            35.54520
   27824                      CC1=NC(O)=CC(=N)N1                     [NH]C1=C[C@H](N=C(N1)C)O                          Oc1cc(=N)[nH]c(n1)C            39.67057
   27825                      CC1=NC(O)=CC(=N)O1                     [NH]C1=C[C@H](N=C(O1)C)O                             Oc1cc(=N)oc(n1)C            39.93869
   27828                      CC1=NC(O)=NC(=N)N1                    C[C@@H]1NC(=NC(=N1)O)[NH]                    O[C@@H]1N=C(C)NC(=N1)[NH]            2.273289
   27863                      NC1=NC(O)=NC(=N)N1                     N[C@H]1NC(=NC(=N1)O)[NH]                     O[C@H]1N=C([NH])NC(=N1)N            41.81495
   27870                      OC1=NC(O)=NC(=N)O1                       [NH][C][N]C(=NC(=O)O)O                     O[C@H]1N=C([NH])OC(=N1)O            16.26386
   27871                      OC1=NC(O)=NC(=O)O1                        O=C=[N]=C([N]C(=O)O)O                             Oc1nc(O)oc(=O)n1            44.84686
   27974                      CC1=CN(C=O)C(=N)N1                     CC1=CN([C@H](N1)[NH])C=O                         Cc1cn(c(=N)[nH]1)C=O            3.259971
   27975                      CC1=CN(C=O)C(=N)O1                    CC1=CN([C@@H](O1)[NH])C=O                            Cc1cn(c(=N)o1)C=O            3.228962
   27978                      NC1=CN(C=O)C(=N)N1                       [NH][C@H]1NC(=CN1C=O)N                         Nc1cn(c(=N)[nH]1)C=O            12.16823
   27979                      NC1=CN(C=O)C(=N)O1                       [NH][C@H]1OC(=CN1C=O)N                            Nc1cn(c(=N)o1)C=O            3.136986
   27982                      OC1=CN(C=O)C(=N)N1                      [NH][C@@H]1NC(=CN1C=O)O                         Oc1cn(c(=N)[nH]1)C=O            2.119635
   27983                      OC1=CN(C=O)C(=N)O1                      [NH][C@@H]1OC(=CN1C=O)O                            Oc1cn(c(=N)o1)C=O            6.498687
   28339                      CC1=CC=C(N)C(=N)O1                         CC1=CCC(=C(O1)[NH])N                             Cc1ccc(c(=N)o1)N            40.70740
   28345                      CC1=CC=C(O)C(=N)O1                         CC1=CCC(=C(O1)[NH])O                             Cc1ccc(c(=N)o1)O            3.005943
   28357                        CC1=CN=C(N)OC1=N                         NC1=NCC(=C(O1)[NH])C                             Nc1ncc(c(=N)o1)C            2.614086
   28362                        CC1=CN=C(O)NC1=N                         OC1=NCC(=C(N1)[NH])C                          Oc1ncc(c(=N)[nH]1)C            8.133183
   28364                        CC1=CN=C(O)OC1=N                         OC1=NCC(=C(O1)[NH])C                             Oc1ncc(c(=N)o1)C            2.739574
   28366                      CC1=NC=C(C)C(=N)O1                         CC1=NCC(=C(O1)[NH])C                             Cc1ncc(c(=N)o1)C            10.34450
   28369                      CC1=NC=C(N)C(=N)O1                         CC1=NCC(=C(O1)[NH])N                             Cc1ncc(c(=N)o1)N            7.797979
   28375                      CC1=NC=C(O)C(=N)N1                         CC1=NCC(=C(N1)[NH])O                          Cc1ncc(c(=N)[nH]1)O            34.81069
   28376                      CC1=NC=C(O)C(=N)O1                         CC1=NCC(=C(O1)[NH])O                             Cc1ncc(c(=N)o1)O            54.17993
   28384              NC1=CC=C([O-])C(=[NH2+])N1                       NC1=C[CH]C(=O)[C](N1)N                          NC1=CCC(=C(N1)N)[O]            35.88140
   28403                        NC1=NC=C(O)NC1=N                     [NH]C1=C(N)N=C[C@H](N1)O                          Oc1cnc(c(=N)[nH]1)N            35.17560
   28411                      OC1=NC=C(O)C(=N)O1                         OC1=NCC(=C(O1)[NH])O                             Oc1ncc(c(=N)o1)O            2.849293
   29126                      CC1=CNC(=N)C(O)=N1                         CC1=NC(=C(NC1)[NH])O                          Cc1c[nH]c(=N)c(n1)O            2.334683
   29133                      CC1=COC(=N)C(N)=C1                         CC1=COC(=C(C1)N)[NH]                             Cc1cc(N)c(=N)oc1            7.615784
   29135                      CC1=COC(=N)C(O)=C1                         CC1=COC(=C(C1)O)[NH]                             Cc1cc(O)c(=N)oc1            3.036478
   29146                        CC1=NC(O)=CNC1=N                         OC1=NC(=C(NC1)[NH])C                            Cc1nc(O)c[nH]c1=N            2.439851
   29150                NC1=CC([O-])=CNC1=[NH2+]                      O=C1[CH]NC(=C([CH]1)N)N                       NC1=CC(=CN[C@@H]1N)[O]            56.08089
   29152                        NC1=CC(O)=COC1=N                         OC1=COC(=C(C1)N)[NH]                               Nc1cc(O)coc1=N            8.834018
   29157                      NC1=COC(=N)C(N)=C1                         NC1=COC(=C(C1)N)[NH]                               Nc1cc(N)coc1=N            7.739299
   29159                      NC1=COC(=N)C(O)=C1                         NC1=COC(=C(C1)O)[NH]                             Nc1cc(O)c(=N)oc1            3.085041
   29168              OC1=CNC(=[NH2+])C([O-])=C1                         N[C]1NC=C([CH]C1=O)O                          OC1=CNC(=C(C1)[O])N            7.985110
   29169                      OC1=CNC(=N)C(O)=N1                         OC1=NC(=C(NC1)[NH])O                            Oc1nc(O)c[nH]c1=N            2.155301
   29170                      OC1=COC(=N)C(O)=C1                         OC1=COC(=C(C1)O)[NH]                               Oc1cc(O)coc1=N            3.070054
   29172                        CC1=CNC(=N)N1C=O                      CC1=CN[C@@H](N1C=O)[NH]                           Cc1c[nH]c(=N)n1C=O            3.030782
   29174                        CC1=COC(=N)N1C=O                       CC1=CO[C@H](N1C=O)[NH]                              Cc1coc(=N)n1C=O            3.025373
   29176                        NC1=CNC(=N)N1C=O                      O=CN1[C@@H]([NH])NC=C1N                           Nc1c[nH]c(=N)n1C=O            9.589602
   29178                        NC1=COC(=N)N1C=O                      O=CN1[C@@H]([NH])OC=C1N                              Nc1coc(=N)n1C=O            8.074527
   29180                        OC1=CNC(=N)N1C=O                       [NH][C@H]1NC=C(N1C=O)O                           Oc1c[nH]c(=N)n1C=O            37.14261
   29213                 NC1=C[N-]C(=N)[NH+]=C1N                    [NH]C1=NC=C([C@@H](N1)N)N                         [NH]C1=NCC(=C(N1)N)N            10.38803
   29240                        CC1=COC(=N)NC1=N                   CC1=C([NH])N[C@H](OC1)[NH]                           Cc1coc(=N)[nH]c1=N            2.384380
   29251                        NC1=COC(=N)NC1=N                  [NH][C@@H]1OCC(=C(N1)[NH])N                         N=C1OCC(=C(N1)[NH])N            43.84646
   29260                        OC1=COC(=N)NC1=N                   [NH]C1=C(O)CO[C@H](N1)[NH]                           Oc1coc(=N)[nH]c1=N            2.377564
   29558                CC1=COC=C([O-])C1=[NH2+]                         O=C1[CH]OC=C([C]1N)C                          CC1=C(N)C(=COC1)[O]            4.599496
   29561                        NC1=CNC=C(O)C1=N                           [NH]C1=C(O)CNC=C1N                           [NH]C1=C(N)CNC=C1O            10.02826
   29564                NC1=COC=C([O-])C1=[NH2+]                         O=C1[CH]OC=C([C]1N)N                            NC1=C([O])COC=C1N            4.371837
   29566                        OC1=CNC=C(O)C1=N                           [NH]C1=C(O)CNC=C1O                            Oc1c[nH]cc(c1=N)O            36.89365
   29624                        CN1C(=N)C=CN=C1O                           [NH]C1=CCN=C(N1C)O                               Cn1c(O)nccc1=N            7.613548
   29626                        CN1C(=N)N=CN=C1C                      C[C@@H]1N=CN=C(N1C)[NH]                               Cn1c(C)ncnc1=N            2.676172
   29639                       CN1C(=N)OC(C)=C1C                      [NH][C@H]1OC(=C(N1C)C)C                             N=c1oc(c(n1C)C)C            2.432637
   29640                       CN1C(=N)OC(C)=C1O                      [NH][C@H]1OC(=C(N1C)O)C                             Cc1oc(=N)n(c1O)C            2.198054
   29641                       CN1C(=N)OC(N)=C1C                     [NH][C@@H]1OC(=C(N1C)C)N                             Nc1oc(=N)n(c1C)C            7.926107
   29642                       CN1C(=N)OC(N)=C1N                     [NH][C@@H]1OC(=C(N1C)N)N                             N=c1oc(c(n1C)N)N            10.17548
   29643                       CN1C(=N)OC(N)=C1O                     [NH][C@@H]1OC(=C(N1C)O)N                             Nc1oc(=N)n(c1O)C            10.22725
   29644                       CN1C(=N)OC(O)=C1C                     [NH][C@@H]1OC(=C(N1C)C)O                             Oc1oc(=N)n(c1C)C            9.152434
   29645                       CN1C(=N)OC(O)=C1N                      [NH][C@H]1OC(=C(N1C)N)O                             Oc1oc(=N)n(c1N)C            9.678967
   29646                       CN1C(=N)OC(O)=C1O                      [NH][C@H]1OC(=C(N1C)O)O                             N=c1oc(c(n1C)O)O            2.762641
   29663                        CN1C(=N)OC=C1C#C                      CN1[C@@H]([NH])OC=C1C#C                              Cn1c(coc1=N)C#C            1.786708
   29664                        CN1C(=N)OC=C1C#N                       CN1[C@H]([NH])OC=C1C#N                              Cn1c(coc1=N)C#N            2.301977
   29668                        CN1C(=N)OC=C1C=O                       CN1[C@H]([NH])OC=C1C=O                              Cn1c(C=O)coc1=N            6.451063
   29675                        CN1C(=N)OC=CC1=N                    [NH][C@@H]1OCC=C(N1C)[NH]                              N=c1ccoc(=N)n1C            9.063811
   29677                        CN1C(=N)OC=NC1=N               [NH][C@@H]1OC=N[C@@H](N1C)[NH]                              N=c1ncoc(=N)n1C            3.053185
   29846                        CN1C=C(OC1=N)C#C                       CN1C=C(O[C@H]1[NH])C#C                              Cn1cc(oc1=N)C#C            1.848227
   29847                        CN1C=C(OC1=N)C#N                      CN1C=C(O[C@@H]1[NH])C#N                              Cn1cc(oc1=N)C#N            1.973658
   29851                        CN1C=C(OC1=N)C=O                       CN1C=C(O[C@H]1[NH])C=O                              Cn1cc(oc1=N)C=O            2.075318
   29865                      CN1C=NC(=N)C(C)=C1                           CC1=CN(C)CN=C1[NH]                         CC1=C([NH])N=CN(C1)C            8.976443
   29866                      CN1C=NC(=N)C(N)=C1                         CN1CN=C(C(=C1)N)[NH]                         CN1CC(=C(N=C1)[NH])N            2.298116
   29867                      CN1C=NC(=N)C(O)=C1                         CN1CN=C(C(=C1)O)[NH]                         CN1CC(=C(N=C1)[NH])O            2.817161
   29871                        CN1C=CC(=N)N=C1O                       CN1C=CC(=N[C@H]1O)[NH]                           CN1CC=C(N=C1O)[NH]            8.990651
   29880                        CN1C=NC(=N)N=C1C                       C[C@H]1N=C([NH])N=CN1C                               Cc1nc(=N)ncn1C            6.696361
   29881                        CN1C=NC(=N)N=C1O                       CN1C=NC(=N[C@H]1O)[NH]                               Cn1cnc(=N)nc1O            2.544277
   29947                        CN1C=NC(C)=NC1=N                     C[C@H]1N=CN(C(=N1)[NH])C                             Cc1ncn(c(=N)n1)C            2.836280
   29951                        CN1C=NC(O)=CC1=N                    O[C@@H]1N=CN(C(=C1)[NH])C                             Oc1ncn(c(=N)c1)C            2.421629
   29953                        CN1C=NC(O)=NC1=N                           CN1CN=C(N=C1[NH])O                       CN1C=N[C@H](N=C1[NH])O            2.366258
   29961                        CN1C=CN(C=O)C1=N                       CN1C=CN([C@H]1[NH])C=O                              Cn1ccn(c1=N)C=O            2.495348
   30048                        CN1C=NC=C(O)C1=N                         OC1=C([NH])N(C=NC1)C                               Cn1cncc(c1=N)O            7.285580
   30202                       CC1CC2=COC(=N)N12             C[C@H]1C[C@@H]2N1[C@@H]([NH])OC2                    C[C@H]1C[C]2N1C(=N)O[CH]2            9.670083
   30230                         CC1CN2C1=COC2=N               C[C@H]1CN2[C@@H]1CO[C@@H]2[NH]                      C[C@H]1CN2[C]1[CH]OC2=N            8.019143
   30232                         NC1CN2C1=COC2=N                [NH][C@H]1OC[C@H]2N1C[C@@H]2N                      N[C@H]1CN2[C]1[CH]OC2=N            11.34657
   30234                         OC1CN2C1=COC2=N               O[C@H]1CN2[C@@H]1CO[C@@H]2[NH]                      O[C@H]1CN2[C]1[CH]OC2=N            6.125405
   30372                        CN=C1C=CN(C)C=N1                            C[N]C1=NCN(C=C1)C                            C[N]C1=CCN(C=N1)C            9.867033
   30373                        CN=C1N=CN(C)C=N1                            C[N]C1=NCN(C=N1)C                               CN=c1ncn(cn1)C            9.820972
   30375                          CN=C1N=CN=CN1C                              CN1CN=CN=C1[N]C                                 CN=c1ncncn1C            49.69988
   30390                        CN=C1C=CNC(O)=N1                       C[N]C1=N[C@@H](NC=C1)O                            C[N]C1=CCNC(=N1)O            2.001080
   30396                        CN=C1C=COC(O)=N1                               CN=c1ccoc(n1)O                            C[N]C1=CCOC(=N1)O            5.531323
   30397                        CN=C1N=CNC(C)=N1                       C[N]C1=N[C@@H](NC=N1)C                            CN=c1nc[nH]c(n1)C            9.530031
   30398                 CN=C1N=C[N-]C(N)=[NH+]1                       C[N]C1=NC=N[C@@H](N1)N                            CN=c1ncnc([nH]1)N            3.518383
   30399                        CN=C1N=CNC(O)=N1                       C[N]C1=N[C@@H](O)NC=N1                            CN=c1nc(O)[nH]cn1            2.944904
   30401                        CN=C1N=COC(N)=N1                       C[N]C1=N[C@@H](N)OC=N1                               CN=c1nc(N)ocn1            3.055211
   30406                          CN=C1C=COC=C1O                                 CN=c1ccocc1O                              C[N]C1=CCOC=C1O            2.170905
   30408                          CN=C1N=CNC=C1N                              C[N]C1=NCNC=C1N                            C[N]C1=C(N)CNC=N1            50.30956
   30409                          CN=C1N=CNC=C1O                              C[N]C1=NCNC=C1O                              CN=c1nc[nH]cc1O            51.48411
   30412                        CN=C1NC(=N)OC=C1                       CN=C1C=CO[C@H](N1)[NH]                           CN=c1ccoc(=N)[nH]1            2.524784
   30435                        CN=C1NC(C)=NC=N1                       C[N]C1=NC=N[C@@H](N1)C                            CN=c1ncnc([nH]1)C            9.720395
   30443                        CN=C1OC(C)=NC=N1                       C[N]C1=NC=N[C@@H](O1)C                            C[N]C1=NCN=C(O1)C            9.487952
   30449                        CN=C1OC(O)=CC=C1                            C[N]C1=CCC=C(O1)O                               CN=c1cccc(o1)O            2.993553
   30457                        CN=C1NC=C(O)C=N1                            C[N]C1=NC=C(CN1)O                            CN=c1ncc(c[nH]1)O            2.896956
   30462                        CN=C1OC=C(N)C=C1                            C[N]C1=CC=C(CO1)N                            C[N]C1=CCC(=CO1)N            2.510200
   30465                        CN=C1OC=C(O)C=C1                            C[N]C1=CCC(=CO1)O                               CN=c1ccc(co1)O            2.552445
   30476                        CN=C1NC(=N)C=CO1                           CN=C1NC(=CCO1)[NH]                           CN=c1occc(=N)[nH]1            9.480145
   30477                        CN=C1NC(=N)N=CO1                       CN=C1N[C@H]([NH])N=CO1                           CN=c1ocnc(=N)[nH]1            2.955440
   30488                        CN=C1NC=NC(C)=N1                       C[N]C1=N[C@@H](N=CN1)C                            CN=c1[nH]cnc(n1)C            9.144774
   30490                        CN=C1NC=NC(O)=N1                            C[N]C1=NC(=NCN1)O                       C[N]C1=N[C@@H](N=CN1)O            3.078165
   30493                        CN=C1OC=CC(N)=C1                        C[N]C1=C[C@H](C=CO1)N                               CN=c1cc(N)cco1            2.711816
   30495                        CN=C1OC=CC(O)=C1                       C[N]C1=C[C@@H](C=CO1)O                               CN=c1cc(O)cco1            5.668086
   30499                        CN=C1OC=NC(N)=C1                        C[N]C1=C[C@H](N=CO1)N                               CN=c1cc(N)nco1            2.911246
   30509                          CN=C1OC=CC=C1N                            C[N]C1=C(N)CC=CO1                                 CN=c1occcc1N            2.588346
   30510                          CN=C1OC=CC=C1O                            C[N]C1=C(O)CC=CO1                                 CN=c1occcc1O            6.893510
   30516                          CN=C1OC=NC=C1O                            C[N]C1=C(O)CN=CO1                                 CN=c1ocncc1O            49.39235
   30548                        NC=NC1=COC(=N)O1                      NC=NC1=CO[C@@H](O1)[NH]                              NC=Nc1coc(=N)o1            9.493076
   30549                 NC=[NH+]C1=COC(=O)[N-]1                       [NH2]=CNc1coc(=O)[nH]1                      [CH]1OC(=O)N=C1NC=[NH2]            11.20860
   30553                   NC=[NH+]C1=COC=C1[O-]                                 NC=Nc1cocc1O                           [O]c1cocc1NC=[NH2]            10.99140
   30706                 CC1=C(C[NH3+])OC=C1[O-]                        O=C1[CH]OC(=C)[C]1C.N                          [NH3]Cc1occ(c1C)[O]            43.41856
   30713                 CC1=COC(C[NH3+])=C1[O-]                            C=C1OC=C(C1=O)C.N                          [NH3]Cc1occ(c1[O])C            25.93067
   30762                 NC1=COC(C[NH3+])=C1[O-]                            C=C1OC=C(C1=O)N.N                          [NH3]Cc1occ(c1[O])N            32.49380
   30763               [NH3+]CC1=C([O-])C(O)=CO1                            C=C1OC=C(C1=O)O.N                          [NH3]Cc1occ(c1[O])O            43.11654
   30787               CC1=C(C[NH3+])OC([O-])=C1                          O=C1OC(=C)C(=C1)C.N                     [NH3]CC1=C(C)[CH]C(=O)O1            31.10542
   30788               CC1=C(C[NH3+])OC([O-])=N1                          O=C1OC(=C)C(=N1)C.N                        CC1=NC(=O)O[C]1C[NH3]            40.17776
   30798               CC1=CC([O-])=C(C[NH3+])O1                          CC1=CC(=O)C(=C)O1.N                          [NH3]Cc1oc(cc1[O])C            34.85270
   30902               NC1=C(C[NH3+])OC([O-])=C1                    O=C1[CH]C(=C(O1)[CH2])N.N                     [NH3]CC1=C(N)[CH]C(=O)O1            34.35962
   30903               NC1=CC([O-])=C(C[NH3+])O1                          NC1=CC(=O)C(=C)O1.N                          [NH3]Cc1oc(cc1[O])N            44.00199
   30904               [NH3+]CC1=C(O)N=C([O-])O1                          O=C1OC(=C)C(=N1)O.N                        [NH3]Cc1oc(=O)[nH]c1O            44.00468
   30928                       CC1=C(CN)NC(=N)O1                     NCC1=C(C)O[C@@H](N1)[NH]                            NCc1[nH]c(=N)oc1C            5.639103
   30929                       CC1=C(CO)NC(=N)O1                      OCC1=C(C)O[C@H](N1)[NH]                            OCc1[nH]c(=N)oc1C            30.60935
   30932                       CC1=C(CO)OC(=N)N1                     OCC1=C(C)N[C@@H](O1)[NH]                            OCc1oc(=N)[nH]c1C            13.58514
   30933                       CC1=C(CO)OC(=N)O1                     OCC1=C(C)O[C@@H](O1)[NH]                               OCc1oc(=N)oc1C            6.488862
   30936                       CCC1=C(C)NC(=N)O1                      CCC1=C(C)N[C@H](O1)[NH]                            CCc1oc(=N)[nH]c1C            11.10776
   30939                       CCC1=C(C)OC(=N)N1                     CCC1=C(C)O[C@@H](N1)[NH]                            CCc1[nH]c(=N)oc1C            2.882933
   30940                       CCC1=C(C)OC(=N)O1                      CCC1=C(C)O[C@H](O1)[NH]                               CCc1oc(=N)oc1C            7.517446
   30945                       CCC1=C(N)OC(=N)N1                     CCC1=C(N)O[C@@H](N1)[NH]                            CCc1[nH]c(=N)oc1N            10.44178
   30946                       CCC1=C(N)OC(=N)O1                      CCC1=C(N)O[C@H](O1)[NH]                               CCc1oc(=N)oc1N            27.49632
   30949                       CCC1=C(O)NC(=N)O1                     CCC1=C(O)N[C@@H](O1)[NH]                            CCc1oc(=N)[nH]c1O            3.006653
   30951                       CCC1=C(O)OC(=N)O1                      CCC1=C(O)O[C@H](O1)[NH]                               CCc1oc(=N)oc1O            3.630344
   30953                       CNC1=C(C)NC(=N)O1                     CNC1=C(C)N[C@@H](O1)[NH]                            CNc1oc(=N)[nH]c1C            43.13088
   30955                       CNC1=C(C)OC(=N)N1                      CNC1=C(C)O[C@H](N1)[NH]                            CNc1[nH]c(=N)oc1C            10.84003
   30956                       CNC1=C(C)OC(=N)O1                      CNC1=C(C)O[C@H](O1)[NH]                               CNc1oc(=N)oc1C            2.868798
   30959                       CNC1=C(N)NC(=N)O1                      CNC1=C(N)N[C@H](O1)[NH]                            CNc1oc(=N)[nH]c1N            43.69425
   30961                       CNC1=C(N)OC(=N)N1                     CNC1=C(N)O[C@@H](N1)[NH]                            CNc1[nH]c(=N)oc1N            10.19892
   30962                       CNC1=C(N)OC(=N)O1                     CNC1=C(N)O[C@@H](O1)[NH]                               CNc1oc(=N)oc1N            10.16251
   30967                       CNC1=C(O)OC(=N)N1                     CNC1=C(O)O[C@@H](N1)[NH]                            CNc1[nH]c(=N)oc1O            2.502025
   30968                       CNC1=C(O)OC(=N)O1                      CNC1=C(O)O[C@H](O1)[NH]                               CNc1oc(=N)oc1O            3.106564
   30973                       COC1=C(C)OC(=N)N1                      COC1=C(C)O[C@H](N1)[NH]                            COc1[nH]c(=N)oc1C            2.225251
   30974                       COC1=C(C)OC(=N)O1                     COC1=C(C)O[C@@H](O1)[NH]                               COc1oc(=N)oc1C            2.780078
   30977                       COC1=C(N)NC(=N)O1                     COC1=C(N)N[C@@H](O1)[NH]                            COc1oc(=N)[nH]c1N            2.880626
   30980                       COC1=C(N)OC(=N)O1                     COC1=C(N)O[C@@H](O1)[NH]                               COc1oc(=N)oc1N            10.10609
   30984                       COC1=C(O)OC(=N)O1                     COC1=C(O)O[C@@H](O1)[NH]                               COc1oc(=N)oc1O            2.899114
   30986                       NC1=C(CO)NC(=N)O1                     OCC1=C(N)O[C@@H](N1)[NH]                            OCc1[nH]c(=N)oc1N            41.79491
   30989                       NC1=C(CO)OC(=N)N1                     OCC1=C(N)N[C@@H](O1)[NH]                            OCc1oc(=N)[nH]c1N            14.44310
   30990                       NC1=C(CO)OC(=N)O1                     OCC1=C(N)O[C@@H](O1)[NH]                               OCc1oc(=N)oc1N            27.23157
   30993                       NCC1=C(N)OC(=N)N1                     NCC1=C(N)O[C@@H](N1)[NH]                            NCc1[nH]c(=N)oc1N            43.60627
   30994               [NH3+]CC1=C(O)[N-]C(=N)O1                      [NH]c1nc(c(o1)[CH2])O.N                         [NH3]Cc1oc(nc1O)[NH]            41.86435
   30995               [NH3+]CC1=C([O-])NC(=O)O1                          O=C1OC(=C)C(=O)N1.N                        [NH3]C[C]1OC(=O)NC1=O            23.74866
   30996               [NH3+]CC1=C([O-])OC(=O)O1                          O=C1OC(=O)C(=C)O1.N                        [NH3]C[C]1OC(=O)OC1=O            44.51848
   30998                       OCC1=C(O)OC(=N)O1                      OCC1=C(O)O[C@H](O1)[NH]                               OCc1oc(=N)oc1O            41.99250
   31000               CC1=C(C[NH3+])C=C([O-])O1                     [CH2]C(=C[C][O])C(=O)C.N                     [NH3]CC1=C(C)OC(=O)[CH]1            55.37594
   31007               CC1=CC(C[NH3+])=C([O-])O1                                NCc1cc(oc1O)C                      CC1=C[C](C(=O)O1)C[NH3]            41.25507
   31013               CC1=NC(C[NH3+])=C([O-])O1                          CC1=NC(=C)C(=O)O1.N                      CC1=N[C](C(=O)O1)C[NH3]            26.15386
   31107               NC1=C(C[NH3+])C=C([O-])O1                     [CH2]C(=C[C][O])C(=O)N.N                     [NH3]CC1=C(N)OC(=O)[CH]1            56.63340
   31109               NC1=CC(C[NH3+])=C([O-])O1                          NC1=CC(=C)C(=O)O1.N                        [NH3]C[C]1C=C(OC1=O)N            37.57462
   31110               NC1=NC(C[NH3+])=C([O-])O1                          NC1=NC(=C)C(=O)O1.N                        [NH3]C[C]1N=C(OC1=O)N            32.53230
   31111               [NH3+]CC1=C([O-])OC(O)=C1                          OC1=CC(=C)C(=O)O1.N                        [NH3]C[C]1C=C(OC1=O)O            25.89707
   31112               [NH3+]CC1=C([O-])OC(O)=N1                          OC1=NC(=C)C(=O)O1.N                        [NH3]C[C]1N=C(OC1=O)O            24.46045
   31115               CC1=C(C[NH3+])C([O-])=CO1                                NCc1c(C)occ1O                          [NH3]Cc1c(C)occ1[O]            10.62566
   31125                 CC1=COC([O-])=C1C[NH3+]                                NCc1c(O)occ1C                        [NH3]C[C]1C(=COC1=O)C            14.54019
   31170               NC1=C(C[NH3+])C([O-])=CO1                                NCc1c(N)occ1O                          [NH3]Cc1c(N)occ1[O]            15.98069
   31171                 NC1=COC([O-])=C1C[NH3+]                    NC1=C([CH2])C(=O)O[CH]1.N                        [NH3]C[C]1C(=COC1=O)N            40.57798
   31344                        CCC1=CC(=N)N=CN1                       CC[C@H]1NC=NC(=C1)[NH]                            CCc1cc(=N)nc[nH]1            33.73444
   31345                        CCC1=CC(=N)N=CO1                       CC[C@H]1OC=NC(=C1)[NH]                               CCc1cc(=N)nco1            8.211499
   31351                        CCC1=NC(=N)N=CN1                       CC[C@H]1NC=NC(=N1)[NH]                            CCc1nc(=N)nc[nH]1            2.694817
   31352                        CCC1=NC(=N)N=CO1                      CCC1=N[C@@H](N=CO1)[NH]                               CCc1nc(=N)nco1            5.948611
   31356                        CNC1=CC(=N)N=CO1                      CN[C@@H]1OC=NC(=C1)[NH]                               CNc1cc(=N)nco1            2.781719
   31361                        CNC1=NC(=N)C=CO1                       CN[C@H]1OC=CC(=N1)[NH]                           CNC1=NC(=CCO1)[NH]            2.653724
   31362                 CNC1=[NH+]C(=N)N=C[N-]1                      CN[C@@H]1NC(=NC=N1)[NH]                            CNc1ncnc(=N)[nH]1            2.938765
   31363                        CNC1=NC(=N)N=CO1                      CN[C@@H]1OC=NC(=N1)[NH]                               CNc1nc(=N)nco1            2.923451
   31369                        COC1=CC(=N)N=CO1                      CO[C@@H]1OC=NC(=C1)[NH]                               COc1cc(=N)nco1            2.638421
   31374                        COC1=NC(=N)C=CN1                           COC1=NC(=CCN1)[NH]                            COc1nc(=N)cc[nH]1            2.012423
   31375                        COC1=NC(=N)C=CO1                           COC1=NC(=CCO1)[NH]                               COc1nc(=N)cco1            9.357212
   31376                        COC1=NC(=N)N=CN1                      CO[C@@H]1NC=NC(=N1)[NH]                            COc1nc(=N)nc[nH]1            2.557762
   31377                        COC1=NC(=N)N=CO1                       COC1=N[C@H](N=CO1)[NH]                               COc1nc(=N)nco1            3.076103
   31383                [NH3+]CC1=NC(=O)N=C[N-]1                            NCc1ncnc(=O)[nH]1                        [NH3]Cc1ncnc(=O)[nH]1            7.416175
   31384                        OCC1=CC(=N)N=CN1                           [NH]C1=NCNC(=C1)CO                       [NH]C1=C[C@H](CO)NC=N1            8.616673
   31389                        OCC1=NC(=N)C=CN1                      [NH]C1=N[C@@H](NC=C1)CO                           [NH]C1=CCNC(=N1)CO            47.84865
   31391                        OCC1=NC(=N)N=CN1                      [NH]C1=N[C@@H](CO)NC=N1                            OCc1nc(=N)nc[nH]1            31.23472
   31392                        OCC1=NC(=N)N=CO1                      [NH][C@@H]1N=C(CO)OC=N1                               OCc1nc(=N)nco1            2.777052
   31395                        CCC1=CC(=N)OC=C1                       CC[C@H]1C=COC(=C1)[NH]                               CCc1ccoc(=N)c1            5.814708
   31396                        CCC1=CC(=N)OC=N1                      CC[C@@H]1C=C([NH])OC=N1                               CCc1cc(=N)ocn1            34.50508
   31401                        CCC1=NC(=N)NC=N1                       CC[C@H]1N=C([NH])NC=N1                            CCc1nc(=N)[nH]cn1            31.52896
   31408                        CNC1=CC(=N)OC=C1                       CN[C@H]1C=COC(=C1)[NH]                               CNc1ccoc(=N)c1            2.574895
   31409                        CNC1=CC(=N)OC=N1                       CN[C@H]1C=C([NH])OC=N1                               CNc1cc(=N)ocn1            2.730540
   31420                        COC1=CC(=N)NC=N1                       CO[C@H]1C=C([NH])NC=N1                            COc1cc(=N)[nH]cn1            2.243635
   31422                        COC1=CC(=N)OC=N1                       CO[C@H]1C=C([NH])OC=N1                               COc1cc(=N)ocn1            2.669249
   31434                        NCC1=NC(=N)NC=N1                       NC[C@H]1N=CNC(=N1)[NH]                            NCc1nc(=N)[nH]cn1            31.77815
   31435                        OCC1=CC(=N)OC=C1                      OC[C@@H]1C=COC(=C1)[NH]                               OCc1ccoc(=N)c1            41.52664
   31441                        OCC1=NC(=N)NC=N1                      [NH]C1=N[C@@H](N=CN1)CO                            OCc1nc(=N)[nH]cn1            43.55788
   31503               CC1=C([O-])OC(C[NH3+])=C1                     [CH2]C1=C[C](C(=O)O1)C.N                        C[C]1C=C(OC1=O)C[NH3]            32.76916
   31599               [NH3+]CC1=CC(O)=C([O-])O1                          C=C1OC(=O)C(=C1)O.N                      [NH3]CC1=C[C](C(=O)O1)O            23.70295
   31625                       CCC1=CN(C)C(=N)O1                      CCC1=CN([C@H](O1)[NH])C                             CCc1cn(c(=N)o1)C            10.29336
   31629                         CN1C=C(CO)OC1=N                       CN1C=C(O[C@@H]1[NH])CO                               Cn1cc(oc1=N)CO            2.695939
   31631                       CNC1=CN(C)C(=N)O1                      CNC1=CN([C@H](O1)[NH])C                             CNc1cn(c(=N)o1)C            9.536813
   31633                       COC1=CN(C)C(=N)O1                     COC1=CN([C@@H](O1)[NH])C                             COc1cn(c(=N)o1)C            10.25416
   32005                        CCC1=CC=CC(=N)O1                           CCC1=CCC=C(O1)[NH]                               CCc1cccc(=N)o1            8.347241
   32017                        CCC1=NC=NC(=N)N1                      CC[C@@H]1NC(=NC=N1)[NH]                            CCc1ncnc(=N)[nH]1            2.393705
   32018                        CCC1=NC=NC(=N)O1                      CC[C@@H]1OC(=NC=N1)[NH]                           CCC1=NCN=C(O1)[NH]            2.754594
   32021                        CNC1=CC=CC(=N)O1                           CNC1=CCC=C(O1)[NH]                               CNc1cccc(=N)o1            8.710283
   32035                        COC1=CC=CC(=N)O1                           COC1=CCC=C(O1)[NH]                               COc1cccc(=N)o1            2.726980
   32053                        OCC1=CC=CC(=N)O1                           [NH]C1=CCC=C(O1)CO                               OCc1cccc(=N)o1            42.82098
   32067                        OCC1=NC=NC(=N)N1                      [NH]C1=NC=N[C@@H](N1)CO                            OCc1ncnc(=N)[nH]1            45.66544
   32068                        OCC1=NC=NC(=N)O1                       [NH]C1=NC=N[C@H](O1)CO                           [NH]C1=NCN=C(O1)CO            44.56350
   32275                  [NH3+]CC1=NC=NC=C1[O-]                                  NCc1ncncc1O                            [NH3]Cc1ncncc1[O]            12.73128
   32288                          CCC1=CN=COC1=N                           CCC1=C([NH])OC=NC1                                 CCc1cncoc1=N            47.02151
   32294                          CNC1=CC=COC1=N                           CNC1=C([NH])OC=CC1                                 CNc1cccoc1=N            9.380028
   32297                          CNC1=CN=COC1=N                           CNC1=C([NH])OC=NC1                                 CNc1cncoc1=N            2.953426
   32303                          COC1=CC=COC1=N                           COC1=C([NH])OC=CC1                                 COc1cccoc1=N            2.712623
   32305                          COC1=CN=CNC1=N                           COC1=C([NH])NC=NC1                              COc1cnc[nH]c1=N            2.733192
   32307                          COC1=CN=COC1=N                           COC1=C([NH])OC=NC1                                 COc1cncoc1=N            2.902300
   32309                          COC1=NC=CNC1=N                           COC1=C([NH])NCC=N1                              COc1ncc[nH]c1=N            2.652594
   32319                          OCC1=NC=CNC1=N                           OCC1=C([NH])NCC=N1                              OCc1ncc[nH]c1=N            49.78061
   32324                         CCC1=COC(=N)N1C                        CN1[C@H]([NH])OC=C1CC                               Cn1c(CC)coc1=N            9.153885
   32326                         CN1C(=N)OC=C1CN                       NCC1=CO[C@@H](N1C)[NH]                               Cn1c(CN)coc1=N            8.866792
   32327                         CN1C(=N)OC=C1CO                        CN1[C@H]([NH])OC=C1CO                               Cn1c(CO)coc1=N            2.379886
   32332                         COC1=COC(=N)N1C                       CN1[C@@H]([NH])OC=C1OC                               Cn1c(OC)coc1=N            42.29190
   32346                        CNC1=COC(=N)C=C1                           CNC1=CC=C(OC1)[NH]                           CNC1=COC(=CC1)[NH]            2.370128
   32352                        COC1=CNC(=N)C=N1                           COC1=NC=C(NC1)[NH]                            COc1c[nH]c(=N)cn1            2.161648
   32356                        COC1=COC(=N)C=C1                           COC1=CC=C(OC1)[NH]                               COc1ccc(=N)oc1            2.480968
   32362                        OCC1=CNC(=N)C=N1                           [NH]C1=CN=C(CN1)CO                            OCc1c[nH]c(=N)cn1            54.34818
   32366                        OCC1=COC(=N)C=C1                           [NH]C1=CCC(=CO1)CO                               OCc1ccc(=N)oc1            9.252198
   32410               CC1=C([O-])C(C[NH3+])=CO1                                NCc1coc(c1O)C                          [NH3]Cc1coc(c1[O])C            7.810241
   32464               NC1=C([O-])C(C[NH3+])=CO1                                NCc1coc(c1O)N                          [NH3]Cc1coc(c1[O])N            34.00719
   32543                          CCC1=COC=NC1=N                           CCC1=C([NH])N=COC1                                 CCc1cocnc1=N            47.43553
   32546                          CNC1=CNC=NC1=N                             CNC1=CNCN=C1[NH]                           CNC1=C([NH])N=CNC1            9.754666
   32552                          COC1=CNC=NC1=N                             COC1=CNCN=C1[NH]                           COC1=C([NH])N=CNC1            2.228493
   32559                          OCC1=CNC=NC1=N                             OCC1=CNCN=C1[NH]                           OCC1=C([NH])N=CNC1            1.903324
   32563                         CCN1C(=N)OC=C1C                       CCN1[C@@H]([NH])OC=C1C                               CCn1c(C)coc1=N            6.457916
   32564                         CCN1C(=N)OC=C1N                       CCN1[C@@H]([NH])OC=C1N                               CCn1c(N)coc1=N            9.842097
   32565                         CCN1C(=N)OC=C1O                        CCN1[C@H]([NH])OC=C1O                               CCn1c(O)coc1=N            2.935210
   32604                         CCN1C=C(C)OC1=N                        CCN1C=C(O[C@H]1[NH])C                               CCn1cc(oc1=N)C            7.404911
   32607                         CCN1C=C(N)OC1=N                        CCN1C=C(O[C@H]1[NH])N                               CCn1cc(oc1=N)N            7.493793
   32610                         CCN1C=C(O)OC1=N                        CCN1C=C(O[C@H]1[NH])O                               CCn1cc(oc1=N)O            2.282467
   32612                        CCN1C=CC(=N)N=C1                           CCN1CN=C(C=C1)[NH]                           CCN1CC=C(N=C1)[NH]            2.348576
   32615                        CCN1C=NC(=N)N=C1                           CCN1CN=C(N=C1)[NH]                               CCn1cnc(=N)nc1            2.958105
   32670                          CCN1C=NC=NC1=N                             CCN1CN=CN=C1[NH]                                 CCn1cncnc1=N            2.261926
   32689                          CCN=C1C=CNC=N1                              CC[N]C1=NCNC=C1                              CCN=c1cc[nH]cn1            25.86050
   32692                          CCN=C1N=CNC=N1                              CC[N]C1=NCNC=N1                              CCN=c1nc[nH]cn1            2.869689
   32705                          CCN=C1NC=NC=N1                              CC[N]C1=NC=NCN1                              CCN=c1ncnc[nH]1            2.862734
   32760                 C[NH2+]CC1=C([O-])C=CO1                              C=C1OC=CC1=O.CN                            C[NH2]Cc1occc1[O]            40.50526
   32813                 C[NH2+]CC1=C([O-])OC=C1                                  CNCc1ccoc1O                          C[NH2]C[C]1C=COC1=O            8.001715
   32814                 C[NH2+]CC1=C([O-])OC=N1                              O=C1OC=NC1=C.CN                          C[NH2]C[C]1N=COC1=O            25.28166
   32826                 [NH3+]CCC1=C([O-])OC=C1                                  NCCc1ccoc1O                          [NH3]CC[C]1C=COC1=O            19.87336
   32827                 [NH3+]CCC1=C([O-])OC=N1                                  NCCc1ncoc1O                          [NH3]CC[C]1N=COC1=O            20.40644
   32866                 C[NH2+]CC1=CC([O-])=CO1                      O=C1[CH]OC(=C1)[CH2].CN                          C[NH2]Cc1cc(co1)[O]            46.56330
   32885                 [NH3+]CCC1=CC([O-])=CO1                           [CH]C(=O)C=C(CCN)O                          [NH3]CCc1cc(co1)[O]            44.06119
   32942                 C[NH2+]CC1=CC=C([O-])O1                            C=C1C=CC(=O)O1.NC                       C[NH2]CC1=C[CH]C(=O)O1            34.45955
   32943                 C[NH2+]CC1=CN=C([O-])O1                            C=C1C=NC(=O)O1.CN                        C[NH2]C[C]1OC(=O)N=C1            21.33972
   32964                 [NH3+]CCC1=CC=C([O-])O1                           NCC[C](C=C[C][O])O                       [NH3]CCC1=C[CH]C(=O)O1            45.91010
   32965                 [NH3+]CCC1=NC=C([O-])O1                          NCCC(=N[CH][C][O])O                       [NH3]CCC1=N[CH]C(=O)O1            56.50659
   33034                         CCCC1=CNC(=N)O1                        CCCC1=CN[C@H](O1)[NH]                            CCCc1c[nH]c(=N)o1            7.724638
   33037                         CCCC1=COC(=N)N1                       CCCC1=CO[C@@H](N1)[NH]                            CCCc1coc(=N)[nH]1            2.141881
   33038                         CCCC1=COC(=N)O1                        CCCC1=CO[C@H](O1)[NH]                               CCCc1coc(=N)o1            4.903968
   33041                         CCNC1=CNC(=N)O1                        CCNC1=CN[C@H](O1)[NH]                            CCNc1c[nH]c(=N)o1            8.060031
   33043                         CCNC1=COC(=N)O1                       CCNC1=CO[C@@H](O1)[NH]                               CCNc1coc(=N)o1            8.215461
   33046                         CCOC1=CNC(=N)O1                       CCOC1=CN[C@@H](O1)[NH]                            CCOc1c[nH]c(=N)o1            2.865362
   33049                         CCOC1=COC(=N)N1                       CCOC1=CO[C@@H](N1)[NH]                            CCOc1coc(=N)[nH]1            5.283359
   33050                         CCOC1=COC(=N)O1                        CCOC1=CO[C@H](O1)[NH]                               CCOc1coc(=N)o1            8.169720
   33053                         COCC1=CNC(=N)O1                        COCC1=CN[C@H](O1)[NH]                            COCc1c[nH]c(=N)o1            5.868039
   33056                         COCC1=COC(=N)N1                        COCC1=CO[C@H](N1)[NH]                            COCc1coc(=N)[nH]1            8.925430
   33057                         COCC1=COC(=N)O1                       COCC1=CO[C@@H](O1)[NH]                               COCc1coc(=N)o1            7.251157
   33060                         OCCC1=CNC(=N)O1                       [NH][C@@H]1NC=C(O1)CCO                            OCCc1c[nH]c(=N)o1            12.36279
   33063                         OCCC1=COC(=N)N1                       [NH][C@@H]1NC(=CO1)CCO                            OCCc1coc(=N)[nH]1            8.362135
   33064                         OCCC1=COC(=N)O1                        [NH][C@H]1OC(=CO1)CCO                               OCCc1coc(=N)o1            8.973758
   33101                 C[NH2+]CC1=COC([O-])=C1                              CNCC1=COC(=O)C1                       C[NH2]CC1=COC(=O)[CH]1            8.677027
   33102                 C[NH2+]CC1=COC([O-])=N1                            CNCc1coc(=O)[nH]1                        C[NH2]Cc1coc(=O)[nH]1            8.861159
   33115                 [NH3+]CCC1=COC([O-])=C1                              NCCC1=COC(=O)C1                       [NH3]CCC1=COC(=O)[CH]1            15.32828
   33116                 [NH3+]CCC1=COC([O-])=N1                            NCCc1coc(=O)[nH]1                       [NH3]CCC1=NC(=O)O[CH]1            18.05502
   33137                   C[NH2+]CC1=COC=C1[O-]                                  CNCc1cocc1O                            C[NH2]Cc1cocc1[O]            9.545774
   33145                   [NH3+]CCC1=COC=C1[O-]                                  NCCc1cocc1O                            [NH3]CCc1cocc1[O]            16.73149
   33174                           CCCN1C=COC1=N                          CCCN1C=CO[C@H]1[NH]                                 CCCn1ccoc1=N            9.004736
   33177                           OCCN1C=COC1=N                         [NH][C@@H]1OC=CN1CCO                                 OCCn1ccoc1=N            7.210175
   36995                    C1=C2C3C4C1C1C4N3C21     [C]1[C@H]2[C@H]3[C@H]4[C@@H]1N1[C@@H]2[C     [CH]1[C]2[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H            30.49321
   36996                    C1=C2C3C4C1N1C4C3C21     [C]1[C@@H]2[C@@H]3[C@@H]4[C@H]1N1[C@H]2[     [CH]1[C]2[C@H]3[C@H]4[C@@H]1N1[C@@H]2[C@            33.15676
   36997                    C1=C2C3C4C2C2C1C2N34         C1=C[C]2[C@@H]3[C@H]1C=N[C@@H]3[CH]2     [CH]1[C]2[C@@H]3[C@@H]4[C@H]1[C@@H]4N1[C            29.59760
   36999                    C1=C2C3C4C3N3C1C3C24         C1=C[C]2[C@@H]3[C@H]1N=C[C@@H]3[CH]2     [CH]1[C]2[C@@H]3[C@@H]4[C@H]1N4[C@@H]1[C            29.32820
   37079                     C1C2=CC3C=C1C1C2N31     [CH]1[C]2C[C]3[CH][C@@H]1N1[C@@H]2[C@@H]     [CH]1[C@@H]2[CH][C@@]34[C@@]1(C3)[C@@H]1            34.75090
   37080                     C1C2=CC3C=C1C1C3C21     C1[C]2[CH][C@H]3[CH][C]1[C@H]1[C@@H]2[C@     [CH]1[C@@H]2[CH][C@@]34[C@@]1(C3)[C@@H]1            30.09223
   37081                     C1C2=CC3N=C1N1C3C21      C1[C]2[CH][C@@H]3[N][C]1N1[C@H]2[C@H]31     [CH]1[C@@H]2[N][C@@]34[C@@]1(C3)[C@@H]1[            29.62381
   37082                     N1C2=CC3N=C1C1C3C21     N1[C@]23[C@]41[C@@H]1[C@H]2[C@@H]1[C@@H]     [N]1[C@H]2[CH][C@]34[C@]1(N3)[C@H]1[C@@H            32.85812
   37604                      C1C2C3C4=CCCC13C24                  C1=C=C[C@@H]2[CH][C](CC1)C2     C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2[C@@H]3            32.38791
   37605                      C1C2C3C4=CCOC13C24                  C=CC1=C[C@@H]2[C@H]1C(=O)C2     C1[CH][C]2[C@H]3[C@@]4(O1)[C@@H]2[C@@H]3            43.00007
   37606                    C1CC23OC4C2C(=C1)C34                         O=C1CCC=C2[C@H]1C=C2     C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2[C@@H]3            43.00754
   37607                      C1N2C3C4=CCCC13C24                 [CH]1CC[C]2[CH]N([CH][C]1)C2        C1[CH][C]2[C@H]3[C@@]4(C1)[C@@H]2N3C4            37.79153
   37608                      C1N2C3C4=CCOC13C24                       C=CC1=CN2[C@H]1C(=O)C2        C1[CH][C]2[C@H]3[C@@]4(O1)[C@@H]2N3C4            44.28754
   37750                     C1C2C3C=C4C=CC13C24           [CH]1[CH][C]2[C@H]3[C]1C[C@H]3C=C2     C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4C            35.25088
   37751                     C1N2C3C=C4C=CC13C24         [CH]1[CH][C]2[C@@H]3[C]1[CH][CH]N3C2         C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3N4C2            40.63586
   37752                     O1C2C3C=C4C=CC13C24                   O=C1C=C[C]2[C@@H]1C=C[CH]2     C1=C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4O            29.23172
   37754                      C1C2C3C=C4COC13C24            O=C1C[C@@H]2[C@H]1C(=C[CH]2)[CH2]     C1O[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4C2            40.68787
   37755                      C1C2C3N=C4OCC13C24                  C=C1C[C@@H]2[C@H]1C(=O)N=C2      O1C[C@@]23[C@@H]4[C]1[N][C@H]3[C@@H]4C2            32.05330
   37757                      C1N2C3C=C4COC13C24                 O=C1CN2[C@H]1C(=C[CH]2)[CH2]          C1O[C@@]23[C@@H]4[C]1[CH][C@H]3N4C2            41.27212
   37758                      C1NC2=NC3C4NC13C24                    [NH][C]1CNC2=NC=C[C@@H]12        N1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4N2            41.45262
   37759                      C1NC2=NC3C4OC13C24                        O=C1CNC2=NC=C[C@@H]12        N1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4O2            45.56318
   37760                      C1OC2=NC3C4NC13C24                  C=C1N[C@H]2[C@@H]1C(=O)N=C2        O1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4N2            35.94141
   37761                      C1OC2=NC3C4OC13C24                        O=C1COC2=NC=C[C@@H]12        O1C[C@]23[C@H]4[C]1[N][C@@H]3[C@H]4O2            45.82565
   37843                      C1N=C2NC3C4OC13C24                    C1[N][C]2[C@H](C1=O)C=CN2        [N]1C[C@]23[C@H]4[C]1N[C@@H]3[C@H]4O2            46.43570
   37845                      C1N=C2OC3C4OC13C24                    C1[N][C]2[C@H](C1=O)C=CO2        [N]1C[C@]23[C@H]4[C]1O[C@@H]3[C@H]4O2            47.09021
   37991                     C1C2C=C3C=C1C1C2C31         C=C1[CH][C]2[C@@H]3[C@H]1[C@@H]3C=C2     C1[C@@H]2[CH][C@@]34[C@@]1([CH]3)[C@@H]1            40.14814
   37992                     C1C2C=C3C=C1C1C3N21              C=C1[CH][C]2[C@H]([CH]1)[N]C=C2     C1[C@@H]2[CH][C@@]34[C@@]1([CH]3)[C@@H]1            46.35936
   37993                     C1C2N=C3C=C1C1C2N31          C=C1[CH][C]2N3[C@H]1[C@@H]3[CH][N]2     C1[C@@H]2[N][C@@]34[C@@]1([CH]3)[C@@H]1[            42.66904
   38078                      C1C2C3OC4C=CC2C134                        C1=CCC2=CO[C@@H]2C=C1     C1=C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2C            44.36467
   38079                      C1C2C=CC3C4CC23C14                    C=C1[C@@H]2C=CC=C[C@H]1C2     C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C            39.87259
   38080                      C1C2C=CC3C4CC23N14                   C1=CC[C]2[C@@H](C=C1)C[N]2        C1=C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4            46.78807
   38081                      C1C2C=CC3C4OC23C14                    O=C1[C@@H]2C=CC=C[C@H]1C2     C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O            37.31745
   38082                      C1C2C=CC3N4CC23C14                    C=C1[C@H]2C=CC=N[C@@H]1C2         C1=C[C@@H]2[C@@]34[C@@H]1C[C@H]3N2C4            44.05535
   38083                      N1C2C=CC3C4NC23C14                 C1=CN[C@H]2[C@@H](C=C1)N[C]2     C1=C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2N            40.65217
   38084                      N1C2C=CC3C4OC23C14                        C1=COC2=CN[C@@H]2C=C1     C1=C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O            46.91538
   38085                      O1C2C=CC3C4OC23C14                    O=C1[C@@H]2C=CC=C[C@H]1O2     C1=C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O            32.23757
   38175                         C1C2C=CCCC=CC12         C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)C2     C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)C            45.66966
   38176                         C1C2C=CCOC=NC12               C1[CH][CH][C@@H]2C[C@@H]2N=CO1     C1O[C@H]2[C@@H]1[CH][C@H]1[C@@H]([N]2)C1            43.85176
   38177                         C1CC=CC2NC2C=C1         C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)N2     C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)N            43.50925
   38178                         C1CC=CC2OC2C=C1         C1C[CH][CH][C@H]2[C@@H]([CH][CH]1)O2     C1C[C@H]2[C@@H]1[CH][C@H]1[C@@H]([CH]2)O            25.07226
   38196                      C1C2CC11C=CC3C1N23                  C1=CC=N[C@@H]2C[C]([CH]1)C2         C1=C[C@]23[C@H]4[C@@H]1N4[C@H](C2)C3            42.52178
   38197                      C1C2CC11C=CC3C2C13                  C1=C[CH][C]2C[C@@H](C=C1)C2     C1=C[C@]23[C@H]4[C@@H]1[C@H]4[C@H](C2)C3            34.56866
   38199                      C1C2OC11C=CC3C2C13                   C1=C[CH][C]2C[C@H](C=C1)O2     C1=C[C@@]23[C@H]4[C@@H]1[C@H]4[C@@H](C2)            29.66623
   38361                          C1C2CC1OC=NCC2                    C1N=CO[C@H]2C[C@@H](C1)C2                [N]1CC[C@@H]2C[C@H](O[CH]1)C2            43.98302
   38365                          C1C2CN1CCN=CO2                        C1=NCCN2C[C@@H](O1)C2                    [N]1[CH]O[C@@H]2CN(CC1)C2            40.88287
   39169                       C1C2C3OC4CCN2C134                     O=C[C@@H]1C[C]2N1CC[CH]2         C1CN2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C4            43.64708
   39170                       C1C2C3OC4COC2C134                          C1=CCC2=COC[C@H]2O1     C1O[C@@H]2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C            38.53273
   39172                       C1C2CCC3C4CC23N14                    C1=CC[C]2[C@@H](CC1)C[N]2         C1C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4            36.38934
   39173                       C1C2CCC3C4OC23C14                     O=C1[C@H]2CCC=C[C@@H]1C2     C1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4            38.07644
   39175                       C1C2COC3C4CC23C14                     C=C1[C@H]2COC=C[C@@H]1C2     C1O[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C4            47.92313
   39176                       C1C2COC3C4CC23N14                    C1=CC[C]2[C@@H](CO1)C[N]2         C1O[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4            48.36982
   39177                       C1C2COC3C4OC23C14                     O=C1[C@H]2COC=C[C@@H]1C2     C1O[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4            46.96629
   39178                       C1C2N3CC22C3CCN12                              C1=NCC2=CCCN2C1                C1C[C@@H]2[C@]34N1C[C@H]3N2C4            43.37258
   39179                       C1C2OCC3C4CC23C14                     C=C1[C@H]2OCC=C[C@@H]1C2     O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2C4            41.89987
   39180                       C1C2OCC3C4CC23N14                    C1=CC[C]2[C@@H](OC1)C[N]2         O1C[C@@H]2[C@@]34[C@@H]1CN3[C@@H]2C4            42.89578
   39181                       C1C2OCC3C4OC23C14                         C1=COC2=CC[C@@H]2OC1     O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3[C@@H]2O4            48.97496
   39182                       C1C2OCC3N4CC23C14                         C1=NCC2=CC[C@@H]2OC1          O1C[C@@H]2[C@@]34[C@@H]1C[C@H]3N2C4            40.56408
   39183                       C1CC2C3NC22C1OC32                         C1=CNC2=CO[C@@H]2CC1     C1C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2N4            47.88088
   39184                       C1CC2C3OC22C1NC32                     O=C1[C@H]2CCC=C[C@@H]1N2     C1C[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O4            37.22983
   39185                       C1CC2C3OC22C1OC32                     O=C1[C@H]2CCC=C[C@@H]1O2     C1C[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O4            35.93523
   39186                       C1OC2C3NC22C1NC32                         C1=CNC2=CN[C@@H]2CO1     C1O[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2N4            52.78006
   39187                       C1OC2C3NC22C1OC32                         C1=CNC2=CO[C@@H]2CO1     C1O[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2N4            49.46163
   39188                       C1OC2C3OC22C1NC32                     O=C1[C@H]2COC=C[C@@H]1N2     C1O[C@@H]2[C@@]34[C@@H]1N[C@H]3[C@@H]2O4            46.18716
   39189                       C1OC2C3OC22C1OC32                     O=C1[C@H]2COC=C[C@@H]1O2     C1O[C@@H]2[C@@]34[C@@H]1O[C@H]3[C@@H]2O4            49.20654
   41211                     C1CC23CC4(CCC24)C13                    C1[CH][C]2CC[CH][C](C1)C2        C1C[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3CC1            36.18193
   41212                     C1CC23CC4(CCN24)C13                     C1[CH][C]2CC[N][C](C1)C2              C1C[C@@]23[C@H]1[C@@]1(C2)N3CC1            29.80623
   41213                     C1CC23CC4(COC24)C13                    C1[CH][C]2CO[CH][C](C1)C2          C1C[C@@]23[C@H]1[C@@]1(C2)[C@H]3OC1            37.56348
   41215                     C1CC23CC4(OCC24)C13                    C1C[C]2[CH]CO[C]([CH]1)C2          C1C[C@@]23[C@H]1[C@@]1(C2)[C@H]3CO1            38.37384
   41216                     C1CC23NC4(COC24)C13                  [NH][C]1CC[CH][C]2[C@H]1OC2          C1C[C@@]23[C@H]1[C@@]1(N2)[C@H]3OC1            47.93627
   41217                     C1CC23OC4(CCC24)C13                          O=C1CCC=C2[C@H]1CC2        C1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3CC1            38.65422
   41218                     C1CC23OC4(CNC24)C13                          O=C1CCC=C2[C@H]1NC2          C1C[C@@]23[C@H]1[C@@]1(O2)[C@H]3NC1            41.37886
   41219                     C1CC23OC4(COC24)C13                      O=C1CC[CH][C]2[C@H]1OC2          C1C[C@@]23[C@H]1[C@@]1(O2)[C@H]3OC1            45.38806
   41220                       C1NC2C11OC22CNC12                      O=C1CN[CH][C]2[C@H]1NC2        N1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3NC1            48.43862
   41221                       C1NC2C11OC22COC12                      O=C1CO[CH][C]2[C@H]1NC2        N1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3OC1            45.66919
   41222                     C1OC23CC4(COC24)C13                    C=C[C@]12CC(=O)[C@@H]2OC1          C1O[C@@]23[C@H]1[C@@]1(C2)[C@H]3OC1            35.20985
   41223                     C1OC23CC4(OCC24)C13                          C=C1OCC=C2[C@H]1CO2        C1O[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3CO1            53.90984
   41224                       C1OC2C11CC22COC12                    O1[CH][C]2CO[CH][C](C1)C2        O1C[C@@]23[C@@H]1[C@@]1(C2)[C@@H]3OC1            44.56074
   41225                       C1OC2C11NC22COC12                    O1[CH][C]2CO[CH][C](C1)N2        O1C[C@@]23[C@@H]1[C@@]1(N2)[C@@H]3OC1            16.60610
   41226                       C1OC2C11OC22COC12                      O=C1CO[CH][C]2[C@H]1OC2        O1C[C@@]23[C@@H]1[C@@]1(O2)[C@@H]3OC1            47.64261
   42058                          C1CC=CC=CC#CC1                               C1=CC=CC#CCCC1                         C1CCC=C[CH]C=[C][C]1            45.22037
   42059                          C1OCC#CC=CC=C1                          C1C=C[CH]C=C=[C]CO1                         C1OCC=C[CH]C=[C][C]1            32.86606
   42065                           C1CC#CCOCC=C1                           [CH]1[CH]CCC#CCOC1                        [CH]1CC[C][C]COC[CH]1            49.35752
   42223                       N=C(C#N)N1C2CCC12               [NH][C](N1[C@@H]2[C@H]1CC2)C#N                   N#CC(=N)N1[C@@H]2[C@H]1CC2            2.947155
   42244                        N=C(C#C)N1CC1C#C                     C#C[C](N1C[C@H]1C#C)[NH]                        C#C[C@@H]1CN1C(=N)C#C            34.10575
   42245                        N=C(C#C)N1CC1C#N                     C#C[C](N1C[C@H]1C#N)[NH]                        N#C[C@@H]1CN1C(=N)C#C            5.759889
   42246                        N=C(C#N)N1CC1C#C                    C#C[C@@H]1CN1[C](C#N)[NH]                        C#C[C@@H]1CN1C(=N)C#N            5.472963
   42247                        N=C(C#N)N1CC1C#N                     N#C[C](N1C[C@H]1C#N)[NH]                        N#C[C@@H]1CN1C(=N)C#N            5.327270
   42479                 O=C([N-]CC1C[NH2+]1)C#N                        C([C@H]1CN1)NC(=O)C#N                  C([C@H]1C[NH2]1)[N]C(=O)C#N            8.228603
   43210                 O=C1C2C[NH2+]C2[C-]1C#N                         NC[C@H]1C=C(C1=O)C#N             N#C[C]1C(=O)[C@@H]2[C@H]1[NH2]C2            44.00364
   43241                     O=C1C=C2C3C4C3N1C24          [O][C]C=C1[CH][C@@H]2[C@H]1[N][CH]2     O=C1[CH][C]2[C@@H]3N1[C@@H]1[C@H]2[C@H]3            46.77753
   43243                      O=C1C=C2C=CC3C2N13              O=C1[CH][C]2[C@H]([N]1)C=C[CH]2             O=C1[CH][C]2[C@@H]3N1[C@@H]3C=C2            34.97607
   43420                          O=C1C=CCCNC=C1                               O=C1C=CCCNC=C1                          O=C1[CH][CH]NCCC=C1            39.30829
   43520                N=C1NC(=[NH2+])N[C-]1C#N                    N#CC1=C([NH])N[C@@H](N1)N                   N[C@H]1N[C@@H](C(=N)N1)C#N            22.57281
   44405                       O=C1CN2C3CC12C=C3                   O=C1CN2[C@@]31C=C[C@@H]2C3         [O][C@]12C[N@@]32[C@@]21C=C[C@@H]3C2            35.99806
   44531               O=C1N[C-]2C3[NH2+]C3C2=C1                       O=C1NC2=C[C@H](C2=C1)N       O=C1N[C]2[C]([CH]1)[C@H]1[C@@H]2[NH2]1            39.41738
   45545                 O=C1O[C-]2CC[NH2+]C2=C1                    [O][C][CH][C]1[NH2]CCC1=O                     O=C1[CH]C2=C(O1)CC[NH2]2            49.20837
   45927               N=C1NC(=[NH2+])N[CH-]C1=O                     [NH][C]1N[C](N)N[CH]C1=O                     N[C@@H]1NC(=N)C(=CN1)[O]            59.82448
   48089                       N=C(C=O)N1C2CCC12               O=C[C](N1[C@@H]2[C@H]1CC2)[NH]                   O=CC(=N)N1[C@@H]2[C@H]1CC2            14.34611
   48100                        N=C(C=O)N1CC1C#C                     [NH][C](N1C[C@H]1C#C)C=O                       C1[C@H](N1C(=N)C=O)C#C            32.97996
   48101                        N=C(C=O)N1CC1C#N                     [NH][C](N1C[C@H]1C#N)C=O                       C1[C@H](N1C(=N)C=O)C#N            32.80049
   49350                        N=CN1C(C#C)C1C#C                [NH][CH]N1[C@H]([C@H]1C#C)C#C                     N=CN1[C@H]([C@H]1C#C)C#C            33.68465
   49351                        N=CN1C(C#C)C1C#N              [NH][CH]N1[C@@H]([C@@H]1C#C)C#N                   N=CN1[C@@H]([C@@H]1C#C)C#N            38.83765
   49352                        N=CN1C(C#N)C1C#N                [NH][CH]N1[C@H]([C@H]1C#N)C#N                     N=CN1[C@H]([C@H]1C#N)C#N            45.95579
   49359                        N=CN1C(C=O)C1C#C                O=C[C@H]1[C@H](N1[CH][NH])C#C                     O=C[C@H]1[C@H](N1C=N)C#C            36.05648
   49360                        N=CN1C(C=O)C1C#N                O=C[C@H]1[C@H](N1[CH][NH])C#N                     O=C[C@H]1[C@H](N1C=N)C#N            39.47408
   49365                        N=CN1C(C=O)C1C=O                [NH][CH]N1[C@H]([C@H]1C=O)C=O                   O=C[C@@H]1[C@@H](N1C=N)C=O            44.94894
   49481               O=C[C-]1C2CC([NH2+]2)C1=O                         O=CC1=CC[C@H](C1=O)N             O=C[C]1[C@@H]2C[C@H](C1=O)[NH2]2            21.86887
   49673                         N=C1OCC2C1N2C=O                 O=CN1[C@H]2[C@@H]1CO[C]2[NH]                     O=CN1[C@H]2[C@@H]1COC2=N            10.41841
   49674                       N=CN1C2COC(=O)C12                [NH][CH]N1[C@H]2[C@@H]1COC2=O                     N=CN1[C@H]2[C@@H]1COC2=O            11.54277
   49687                         N=CN1C2CCC12C#N              [NH][CH]N1[C@@H]2[C@@]1(C#N)CC2                   N=CN1[C@@H]2[C@@]1(C#N)CC2            38.76799
   49699                 O=C[C-]1C2C[NH2+]C12C=O                        NC[C@@H]1C(=C1C=O)C=O             [O]C=C1[C@@H]2[C@@]1(C=O)[NH2]C2            40.42198
   49700                 O=C[C-]1C2[NH2+]CC12C=O                          O=CC1=C[C@]1(CN)C=O             [O]C=C1[C@@H]2[C@@]1(C=O)C[NH2]2            53.79045
   49704                 O=C[C-]1C2C[NH2+]C1C2=O                         NC[C@H]1C(=O)C=C1C=O               [O]C=C1[C@@H]2[NH2]C[C@H]1C2=O            46.34213
   49942                        N=CN1CC1(C#C)C#C                        [NH][CH]N1CC1(C#C)C#C                             N=CN1CC1(C#C)C#C            9.707285
   49943                        N=CN1CC1(C#C)C#N                     [NH][CH]N1C[C@]1(C#C)C#N                          N=CN1C[C@]1(C#C)C#N            41.42267
   49944                        N=CN1CC1(C#N)C#N                        [NH][CH]N1CC1(C#N)C#N                             N=CN1CC1(C#N)C#N            41.55842
   49957                        N=CN1CC1(C=O)C#C                     [NH][CH]N1C[C@]1(C=O)C#C                          N=CN1C[C@]1(C=O)C#C            10.51828
   49958                        N=CN1CC1(C=O)C#N                     [NH][CH]N1C[C@]1(C=O)C#N                          N=CN1C[C@]1(C=O)C#N            10.80399
   49967                        N=CN1CC1(C=O)C=O                        [NH][CH]N1CC1(C=O)C=O                             N=CN1CC1(C=O)C=O            9.619496
   50014                         N=C1OCC11CN1C=O                       [NH][C]1OC[C@]21CN2C=O                        C1N([C@@]21COC2=N)C=O            6.821555
   50017                         N=CN1CC11COC1=O                      [NH][CH]N1C[C@]21COC2=O                        C1N([C@@]21COC2=O)C=N            12.83058
   50056                        N=C(C#N)N1CC1C=O                     [NH][C](C#N)N1C[C@H]1C=O                       C1[C@H](N1C(=N)C#N)C=O            9.307953
   50067                        N=C(C=O)N1CC1C=O                     O=C[C](N1C[C@H]1C=O)[NH]                        O=C[C@@H]1CN1C(=N)C=O            15.19813
   50833                O=C[CH-]C(=O)C1CC[NH2+]1                          OC(=CC=O)[C@H]1CCN1                 [CH](C(=O)[C@H]1CC[NH2]1)C=O            19.84838
   51300                 [NH2+]=CNC1=CN[CH-]C1=O                              NC=Nc1c[nH]cc1O                        [O]c1c[nH]cc1NC=[NH2]            7.807473
   52008                  [NH2+]=CNC[C-](C#N)C#N                             N#CC(=C)C#N.NC=N                         [NH2]=CNC[C](C#N)C#N            30.99928
   52217                           N=COCC1CN1C=O                       [NH][CH]OC[C@H]1CN1C=O                            N=COC[C@H]1CN1C=O            13.49390
   52544                        CC#CC(=O)NC(N)=N                             CC#CC(=O)NC(=N)N                      CC#CC(=O)NC(=[NH2])[NH]            11.44857
   52606               CC#CC(C)([NH3+])C([O-])=O                         C[C@](C(=O)O)(C#CC)N                   C[C@](C(=O)[O])(C#CC)[NH3]            15.74243
   52701                 CC#CC([NH3+])CC([O-])=O                          CC#C[C@H](CC(=O)O)N                    CC#C[C@H](CC(=O)[O])[NH3]            7.593436
   53466                        CC#CCC(=O)C(N)=N                             CC#CCC(=O)C(=N)N                      CC#CCC(=O)C(=[NH2])[NH]            3.002674
   53496                 CC#CCC([NH3+])C([O-])=O                          CC#CC[C@H](C(=O)O)N                    CC#CC[C@H](C(=O)[O])[NH3]            11.29601
   53686                   CC#CC[NH2+]CC([O-])=O                                CC#CCNCC(=O)O                          CC#CC[NH2]CC(=O)[O]            31.94328
   53730               CC(C)([NH3+])C#CC([O-])=O                            OC(=O)C#CC(N)(C)C                      [O]C(=O)C#CC([NH3])(C)C            11.33889
   53740               [NH3+]C1(CC1)C#CC([O-])=O                            OC(=O)C#CC1(N)CC1                      [O]C(=O)C#CC1([NH3])CC1            10.97715
   53747                 [O-]C(=O)C#CC1CC[NH2+]1                          OC(=O)C#C[C@H]1CCN1                    [O]C(=O)C#C[C@H]1CC[NH2]1            34.18386
   53748                 [O-]C(=O)C#CC1C[NH2+]C1                              OC(=O)C#CC1CNC1                        [O]C(=O)C#CC1C[NH2]C1            11.53316
   53769                  [O-]C(=O)C#CCNC=[NH2+]                               NC=NCC#CC(=O)O                         [O]C(=O)C#CCNC=[NH2]            53.18756
   53772                       NC(=N)C(=O)C#CC#C                            NC(=N)C(=O)C#CC#C                     [NH]C(=[NH2])C(=O)C#CC#C            1.911400
   53773                       NC(=N)C(=O)C#CC#N                            NC(=N)C(=O)C#CC#N                     [NH]C(=[NH2])C(=O)C#CC#N            1.878307
   53777                       NC(=N)C(=O)C#CC=O                            NC(=N)C(=O)C#CC=O                     [NH]C(=[NH2])C(=O)C#CC=O            1.947467
   53781                     NC(=N)C(=O)C(=O)C#C                          C#CC(=O)C(=O)C(=N)N                   C#CC(=O)C(=O)C(=[NH2])[NH]            36.28468
   53782                     NC(=N)C(=O)C(=O)C#N                          N#CC(=O)C(=O)C(=N)N                   N#CC(=O)C(=O)C(=[NH2])[NH]            37.31975
   53786                     NC(=N)C(=O)C(=O)C=O                          O=CC(=O)C(=O)C(=N)N                   O=CC(=O)C(=O)C(=[NH2])[NH]            38.50084
   53790                     CC(C)(C)C(=O)C(N)=N                          O=C(C(C)(C)C)C(=N)N                   O=C(C(C)(C)C)C(=[NH2])[NH]            8.863984
   53792                     CC(C)(O)C(=O)C(N)=N                          O=C(C(O)(C)C)C(=N)N                   O=C(C(O)(C)C)C(=[NH2])[NH]            2.974688
   53798                     CC1(CC1)C(=O)C(N)=N                          O=C(C1(C)CC1)C(=N)N                   O=C(C1(C)CC1)C(=[NH2])[NH]            5.311463
   53800                     CC1(CN1)C(=O)C(N)=N                       C[C@]1(CN1)C(=O)C(=N)N                C[C@]1(CN1)C(=O)C(=[NH2])[NH]            9.915267
   53802                     CC1(CO1)C(=O)C(N)=N                       C[C@]1(CO1)C(=O)C(=N)N                C[C@]1(CO1)C(=O)C(=[NH2])[NH]            2.916008
   53804                     NC(=N)C(=O)C1(O)CC1                          O=C(C1(O)CC1)C(=N)N                   O=C(C1(O)CC1)C(=[NH2])[NH]            4.443011
   53811                       NC(=N)C(=O)C1CCC1                            O=C(C(=N)N)C1CCC1                     O=C(C(=[NH2])[NH])C1CCC1            10.11414
   53812                       NC(=N)C(=O)C1CCO1                        NC(=N)C(=O)[C@H]1CCO1                 [NH]C(=[NH2])C(=O)[C@H]1CCO1            49.66131
   53813                       NC(=N)C(=O)C1COC1                            O=C(C(=N)N)C1COC1                     O=C(C(=[NH2])[NH])C1COC1            10.12425
   53814                       NC(=N)C(=O)N1CCC1                            O=C(C(=N)N)N1CCC1                     O=C(C(=[NH2])[NH])N1CCC1            5.861766
   53822               [O-]C(=O)C(=O)C1C[NH2+]C1                            O=C(C(=O)O)C1CNC1                      O=C(C(=O)[O])C1C[NH2]C1            38.16428
   53831                       NC(=N)C(=O)CC1CC1                            O=C(C(=N)N)CC1CC1                     O=C(C(=[NH2])[NH])CC1CC1            9.585342
   53832                       NC(=N)C(=O)CC1CN1                        NC(=N)C(=O)C[C@H]1CN1                 [NH]C(=[NH2])C(=O)C[C@H]1CN1            57.30574
   53833                       NC(=N)C(=O)CC1CO1                        NC(=N)C(=O)C[C@H]1CO1                 [NH]C(=[NH2])C(=O)C[C@H]1CO1            57.97882
   53834                       NC(=N)C(=O)CN1CC1                            O=C(C(=N)N)CN1CC1                     O=C(C(=[NH2])[NH])CN1CC1            10.44129
   53835                       NC(=N)C(=O)NC1CC1                            O=C(C(=N)N)NC1CC1                     O=C(C(=[NH2])[NH])NC1CC1            7.418718
   53836                       NC(=N)C(=O)OC1CC1                            O=C(C(=N)N)OC1CC1                     O=C(C(=[NH2])[NH])OC1CC1            2.784699
   53855                        NC(=N)C(=O)CCC#C                             NC(=N)C(=O)CCC#C                      [NH]C(=[NH2])C(=O)CCC#C            10.44644
   53856                        NC(=N)C(=O)CCC#N                             NC(=N)C(=O)CCC#N                      [NH]C(=[NH2])C(=O)CCC#N            2.022336
   53857                        NC(=N)C(=O)NCC#C                             NC(=N)C(=O)NCC#C                      [NH]C(=[NH2])C(=O)NCC#C            7.460949
   53858                        NC(=N)C(=O)NCC#N                             NC(=N)C(=O)NCC#N                      [NH]C(=[NH2])C(=O)NCC#N            14.44677
   53859                        NC(=N)C(=O)OCC#C                             NC(=N)C(=O)OCC#C                      [NH]C(=[NH2])C(=O)OCC#C            10.95752
   53860                        NC(=N)C(=O)OCC#N                             NC(=N)C(=O)OCC#N                      [NH]C(=[NH2])C(=O)OCC#N            32.62154
   53878                        NC(=N)C(=O)CCC=O                             NC(=N)C(=O)CCC=O                      [NH]C(=[NH2])C(=O)CCC=O            10.84526
   53879                        NC(=N)C(=O)CNC=O                             NC(=N)C(=O)CNC=O                      [NH]C(=[NH2])C(=O)CNC=O            15.32328
   53880                        NC(=N)C(=O)COC=N                        [NH][CH]OCC(=O)C(=N)N                      N=COCC(=O)C(=[NH2])[NH]            40.12835
   53881                        NC(=N)C(=O)COC=O                             NC(=N)C(=O)COC=O                      [NH]C(=[NH2])C(=O)COC=O            11.44299
   53882                        NC(=N)C(=O)NCC=O                             NC(=N)C(=O)NCC=O                      [NH]C(=[NH2])C(=O)NCC=O            11.09245
   53883                        NC(=N)C(=O)OCC=O                             NC(=N)C(=O)OCC=O                      [NH]C(=[NH2])C(=O)OCC=O            10.90119
   53896              NC(=[NH2+])C(C#C)C([O-])=O                      C#C[CH]C(=[NH2])N.O=C=O                C#C[C@@H](C(=O)[O])C(=[NH2])N            26.25868
   53923                      CC(C#N)(C#N)C(N)=N                           N#CC(C(=N)N)(C#N)C                    N#CC(C(=[NH2])[NH])(C#N)C            12.39526
   53925                      NC(=N)C(N)(C#C)C#N                        C#C[C@](C(=N)N)(C#N)N                 C#C[C@](C(=[NH2])[NH])(C#N)N            9.133682
   53926                      NC(=N)C(N)(C#N)C#N                           N#CC(C(=N)N)(C#N)N                    N#CC(C(=[NH2])[NH])(C#N)N            36.26872
   53927                      NC(=N)C(O)(C#C)C#C                           C#CC(C(=N)N)(C#C)O                    C#CC(C(=[NH2])[NH])(C#C)O            9.239165
   53928                      NC(=N)C(O)(C#C)C#N                        C#C[C@](C(=N)N)(C#N)O                 C#C[C@](C(=[NH2])[NH])(C#N)O            2.979907
   53929                      NC(=N)C(O)(C#N)C#N                           N#CC(C(=N)N)(C#N)O                    N#CC(C(=[NH2])[NH])(C#N)O            7.434716
   53939             CC(C)(C(N)=[NH2+])C([O-])=O                      C[C](C(=[NH2])N)C.O=C=O                    NC(=[NH2])C(C(=O)[O])(C)C            26.73324
   53941             CC(N)(C(N)=[NH2+])C([O-])=O                      NC(=[NH2])[C](N)C.O=C=O                 NC(=[NH2])[C@](C(=O)[O])(N)C            35.88409
   53943             CC([NH3+])(C(N)=O)C([O-])=O                      NC(=O)[C]([NH3])C.O=C=O                 NC(=O)[C@](C(=O)[O])([NH3])C            49.08910
   53944             CC(O)(C(N)=[NH2+])C([O-])=O                      C[C](C(=[NH2])N)O.O=C=O                 NC(=[NH2])[C@](C(=O)[O])(O)C            43.44961
   53954              CC(C)(C1C[NH2+]1)C([O-])=O                              NCC=C(C)C.O=C=O                [O]C(=O)C([C@@H]1[NH2]C1)(C)C            21.58864
   53957              CC([NH3+])(C1CC1)C([O-])=O                       OC(=O)[C@@](C1CC1)(N)C                 [O]C(=O)[C@@](C1CC1)([NH3])C            15.01581
   53958              CC([NH3+])(C1CN1)C([O-])=O                    C[C@](C(=O)O)([C@H]1CN1)N              C[C@](C(=O)[O])([C@H]1CN1)[NH3]            15.97471
   53959              CC([NH3+])(C1CO1)C([O-])=O                    C[C@](C(=O)O)([C@H]1CO1)N              C[C@](C(=O)[O])([C@H]1CO1)[NH3]            50.21325
   53969               CC([NH3+])(CC#C)C([O-])=O                         C[C@](C(=O)O)(CC#C)N                   C[C@](C(=O)[O])(CC#C)[NH3]            14.13170
   53971               CC([NH3+])(CC#N)C([O-])=O                         C[C@](C(=O)O)(CC#N)N                   C[C@](C(=O)[O])(CC#N)[NH3]            14.58823
   53980               CC(C)(NC=[NH2+])C([O-])=O                            NC=NC(C(=O)O)(C)C                      [NH2]=CNC(C(=O)[O])(C)C            17.08220
   53991                      NC(=N)C(O)(C=O)C#C                        NC(=N)[C@](C#C)(C=O)O                 [NH]C(=[NH2])[C@](C#C)(C=O)O            35.85389
   53992                      NC(=N)C(O)(C=O)C#N                        NC(=N)[C@](C#N)(C=O)O                 [NH]C(=[NH2])[C@](C#N)(C=O)O            38.72916
   53998                      NC(=N)C(O)(C=O)C=O                           O=CC(C(=N)N)(C=O)O                    O=CC(C(=[NH2])[NH])(C=O)O            35.35537
   54013                      CC(=N)N(C=O)C(N)=N                           O=CN(C(=N)N)C(=N)C                    O=CN(C(=[NH2])[NH])C(=N)C            12.47673
   54016                      CC(=O)N(C=N)C(N)=N                           N=CN(C(=O)C)C(=N)N                    N=CN(C(=O)C)C(=[NH2])[NH]            40.60644
   54019                      CC(=O)N(C=O)C(N)=N                           O=CN(C(=O)C)C(=N)N                    O=CN(C(=O)C)C(=[NH2])[NH]            47.49465
   54021                      NC(=N)N(C=N)C(N)=O                           N=CN(C(=O)N)C(=N)N                    N=CN(C(=O)N)C(=[NH2])[NH]            20.88940
   54022                      NC(=N)N(C=O)C(N)=N                           O=CN(C(=N)N)C(=N)N             O=CN(C(=[NH2])[NH])C(=[NH2])[NH]            40.14135
   54023                      NC(=N)N(C=O)C(N)=O                           O=CN(C(=O)N)C(=N)N                    O=CN(C(=O)N)C(=[NH2])[NH]            10.45593
   54033                       NC(=N)N(C=O)C1CC1                            O=CN(C(=N)N)C1CC1                     O=CN(C(=[NH2])[NH])C1CC1            7.774418
   54055                        NC(=N)N(CC#C)C=O                             NC(=N)N(C=O)CC#C                      [NH]C(=[NH2])N(C=O)CC#C            10.15271
   54056                        NC(=N)N(CC#N)C=O                             NC(=N)N(C=O)CC#N                      [NH]C(=[NH2])N(C=O)CC#N            20.01199
   54070                NC(=[NH2+])C([N-]C=O)C#N                         NC(=N)[C@H](C#N)NC=O                   NC(=[NH2])[C@H](C#N)[N]C=O            38.45853
   54078                [O-]C(=O)C(NC=[NH2+])C#C                       [NH2]=C[NH]=CC#C.O=C=O                   [O]C(=O)[C@H](C#C)NC=[NH2]            46.91186
   54079                [O-]C(=O)C(NC=[NH2+])C#N                       [NH2]=C[NH]=CC#N.O=C=O                   [O]C(=O)[C@H](C#N)NC=[NH2]            56.57772
   54082                CC(=O)[C-](OC=[NH2+])C=O                       O=CC1=C(C)O[C@@H](O1)N                         N[CH]O[C](C(=O)C)C=O            49.05514
   54085                        NC(=N)N(CC=O)C=O                             O=CCN(C(=N)N)C=O                      O=CCN(C(=[NH2])[NH])C=O            20.92872
   54099              CC1(C2CC1[NH2+]2)C([O-])=O               OC(=O)[C@]1(C)[C@H]2C[C@@H]1N2         [O]C(=O)[C@]1(C)[C@H]2C[C@@H]1[NH2]2            10.22084
   54108              [NH3+]C1(C2CC1C2)C([O-])=O               OC(=O)[C@]1(N)[C@@H]2C[C@H]1C2         [O]C(=O)[C@]1([NH3])[C@@H]2C[C@H]1C2            10.91011
   54109              NC1(C2CC1[NH2+]2)C([O-])=O               OC(=O)[C@]1(N)[C@H]2C[C@@H]1N2         [O]C(=O)[C@]1(N)[C@H]2C[C@@H]1[NH2]2            11.92861
   54110              [NH3+]C1(C2CC1O2)C([O-])=O               OC(=O)[C@]1(N)[C@H]2C[C@@H]1O2         [O]C(=O)[C@]1([NH3])[C@H]2C[C@@H]1O2            7.738451
   54111              OC1(C2CC1[NH2+]2)C([O-])=O               OC(=O)[C@]1(O)[C@H]2C[C@@H]1N2         [O]C(=O)[C@]1(O)[C@H]2C[C@@H]1[NH2]2            15.04291
   54123              [NH3+]C1(C2CCC12)C([O-])=O               OC(=O)[C@]1(N)[C@@H]2[C@H]1CC2         [O]C(=O)[C@]1([NH3])[C@@H]2[C@H]1CC2            8.447944
   54125              [NH3+]C1(C2COC12)C([O-])=O              OC(=O)[C@@]1(N)[C@H]2[C@@H]1CO2        [O]C(=O)[C@@]1([NH3])[C@H]2[C@@H]1CO2            8.475382
   54132             CC1(CC(=[NH2+])N1)C([O-])=O                    C[C@]1(C[C]([N]1)N)C(=O)O                    C[C@]1(C[C](N1)N)C(=O)[O]            15.02560
   54145              CC1(C)CC1([NH3+])C([O-])=O                       OC(=O)[C@@]1(N)CC1(C)C                 [O]C(=O)[C@@]1([NH3])CC1(C)C            8.818659
   54149              CC1([NH3+])CC1(C)C([O-])=O                   C[C@@]1(C[C@@]1(C)N)C(=O)O             C[C@@]1(C[C@@]1(C)[NH3])C(=O)[O]            8.334949
   54150              CC1([NH3+])CC1(N)C([O-])=O                    C[C@@]1(N)C[C@]1(N)C(=O)O              C[C@@]1([NH3])C[C@]1(N)C(=O)[O]            10.60660
   54151              CC1([NH3+])CC1(O)C([O-])=O                    C[C@@]1(N)C[C@]1(O)C(=O)O              C[C@@]1([NH3])C[C@]1(O)C(=O)[O]            15.75768
   54153              CC1(O)CC1([NH3+])C([O-])=O                   OC(=O)[C@@]1(N)C[C@@]1(C)O             [O]C(=O)[C@@]1([NH3])C[C@@]1(C)O            8.765270
   54172               [NH3+]C1(CC1C#C)C([O-])=O                     N[C@]1(C[C@H]1C#C)C(=O)O               [NH3][C@]1(C[C@H]1C#C)C(=O)[O]            7.500693
   54179               CC1(CN1C=[NH2+])C([O-])=O                    C[C@@]12CN1[C@@H](OC2=O)N                     C[C@]1(CN1[CH]N)C(=O)[O]            48.81579
   54198              CC1([NH2+]C2CC12)C([O-])=O               C[C@]1(N[C@@H]2[C@H]1C2)C(=O)O         C[C@]1([NH2][C@@H]2[C@H]1C2)C(=O)[O]            14.23016
   54205              [NH3+]C1(CC2CC12)C([O-])=O               N[C@]1(C[C@@H]2[C@H]1C2)C(=O)O         [NH3][C@]1(C[C@@H]2[C@H]1C2)C(=O)[O]            7.621567
   54206              [NH3+]C1(CC2NC12)C([O-])=O               N[C@]1(C[C@@H]2[C@H]1N2)C(=O)O         [NH3][C@]1(C[C@@H]2[C@H]1N2)C(=O)[O]            42.33958
   54207              [NH3+]C1(CC2OC12)C([O-])=O               N[C@]1(C[C@@H]2[C@H]1O2)C(=O)O         [NH3][C@]1(C[C@@H]2[C@H]1O2)C(=O)[O]            54.94133
   54208              [NH3+]C1(CN2CC12)C([O-])=O                    N[C@]1(CN2[C@H]1C2)C(=O)O              [NH3][C@]1(CN2[C@H]1C2)C(=O)[O]            7.659404
   54213                CC1(C[NH+]=CN1)C([O-])=O                     C[C@]1(CN[CH][N]1)C(=O)O                     C[C@]1(CN[CH]N1)C(=O)[O]            15.24355
   54216               [NH3+]C1(CC=CC1)C([O-])=O                         OC(=O)[C@]1(N)CC=CC1                   [O]C(=O)[C@]1([NH3])CC=CC1            9.840830
   54235                       NC(=N)C1(O)COC1=O                        NC(=N)[C@@]1(O)COC1=O                 [NH]C(=[NH2])[C@@]1(O)COC1=O            15.10188
   54244               NC1(CNC1=[NH2+])C([O-])=O                            NC1=C(CN1)N.O=C=O                      N[C@]1(CN[C]1N)C(=O)[O]            25.45169
   54250                CC1(CNC=[NH+]1)C([O-])=O                     C[C@]1(CN[CH][N]1)C(=O)O                     C[C@]1(CN[CH]N1)C(=O)[O]            15.20014
   54252               CC1([NH2+]CC=C1)C([O-])=O                         C[C@]1(NCC=C1)C(=O)O                   C[C@]1([NH2]CC=C1)C(=O)[O]            22.87327
   54255               [NH3+]C1(CCC=C1)C([O-])=O                         N[C@]1(CCC=C1)C(=O)O                   [NH3][C@]1(CCC=C1)C(=O)[O]            8.725480
   54264                CC1(CCC[NH2+]1)C([O-])=O                          OC(=O)[C@]1(C)CCCN1                    [O]C(=O)[C@]1(C)CCC[NH2]1            15.37455
   54266                CC1(CC[NH2+]C1)C([O-])=O                         OC(=O)[C@@]1(C)CNCC1                   [O]C(=O)[C@@]1(C)C[NH2]CC1            15.16715
   54269                        CC1(OCCO1)C(N)=N                             NC(=N)C1(C)OCCO1                      [NH]C(=[NH2])C1(C)OCCO1            8.351020
   54273                [NH3+]C1(CCCC1)C([O-])=O                             OC(=O)C1(N)CCCC1                       [O]C(=O)C1([NH3])CCCC1            10.53579
   54274                NC1(CC[NH2+]C1)C([O-])=O                         OC(=O)[C@@]1(N)CNCC1                   [O]C(=O)[C@@]1(N)C[NH2]CC1            12.18202
   54275                [NH3+]C1(CCOC1)C([O-])=O                         OC(=O)[C@@]1(N)COCC1                   [O]C(=O)[C@@]1([NH3])COCC1            51.26149
   54276                OC1(CC[NH2+]C1)C([O-])=O                         OC(=O)[C@@]1(O)CNCC1                   [O]C(=O)[C@@]1(O)C[NH2]CC1            20.12337
   54295             NC(=[NH2+])C1(CC1)C([O-])=O                          NC(=N)C1(CC1)C(=O)O                    NC(=[NH2])C1(CC1)C(=O)[O]            17.53492
   54296             NC(=[NH2+])C1(CN1)C([O-])=O                      NC(=[NH2])[C]1NC1.O=C=O                 NC(=[NH2])[C@]1(CN1)C(=O)[O]            40.64639
   54297                     NC(=N)C1(CO1)C(N)=O                      NC(=N)[C@@]1(OC1)C(=O)N               [NH]C(=[NH2])[C@@]1(OC1)C(=O)N            6.526070
   54298             NC(=[NH2+])C1(CO1)C([O-])=O                       NC(=N)[C@]1(CO1)C(=O)O                 NC(=[NH2])[C@]1(CO1)C(=O)[O]            12.93292
   54322              [O-]C(=O)C1(CC1)C1C[NH2+]1                      OC(=O)C1(CC1)[C@@H]1NC1                [O]C(=O)C1(CC1)[C@@H]1[NH2]C1            9.133657
   54335               [O-]C(=O)C1(CC1)NC=[NH2+]                       N[C@H]1OC(=O)C2(N1)CC2                      [NH2]=CNC1(CC1)C(=O)[O]            20.82483
   54344                       NC(=N)C1(CCO1)C#N                         NC(=N)[C@]1(CCO1)C#N                  [NH]C(=[NH2])[C@]1(CCO1)C#N            10.47601
   54353               [O-]C(=O)C1(CC[NH2+]1)C#C                         OC(=O)[C@]1(CCN1)C#C                   [O]C(=O)[C@]1(CC[NH2]1)C#C            14.59086
   54354               [O-]C(=O)C1(C[NH2+]C1)C#C                            C#CC1(CNC1)C(=O)O                      C#CC1(C[NH2]C1)C(=O)[O]            15.85245
   54379              [O-]C(=O)C12C3CC1[NH2+]C23          OC(=O)[C@@]12[C@@H]3C[C@H]2[C@H]1N3     [O]C(=O)[C@@]12[C@@H]3C[C@H]2[C@H]1[NH2]            16.11290
   54387            [NH3+]C12CC(C1)(C2)C([O-])=O                        C1C23C1(C2)C3.O=C=O.N             [O]C(=O)[C@]12C[C@](C1)(C2)[NH3]            36.90013
   54411              [O-]C(=O)C12CC(CC1)[NH2+]2                    OC(=O)[C@]12CC[C@H](C1)N2              [O]C(=O)[C@]12CC[C@H](C1)[NH2]2            12.93770
   54424              CC12CC1([NH2+]C2)C([O-])=O                    C[C@@]12C[C@]2(NC1)C(=O)O              C[C@@]12C[C@]2([NH2]C1)C(=O)[O]            20.84611
   54431              [NH3+]C12CC1(CC2)C([O-])=O                    OC(=O)[C@@]12CC[C@]2(C1)N              [O]C(=O)[C@@]12CC[C@]2(C1)[NH3]            9.247796
   54432              [NH3+]C12CC1(NC2)C([O-])=O                    N[C@@]12C[C@]2(NC1)C(=O)O              [NH3][C@@]12C[C@]2(NC1)C(=O)[O]            23.11437
   54433              [NH3+]C12CC1(OC2)C([O-])=O                           NC(=C)CC(=O)C(=O)O              [NH3][C@@]12C[C@]2(OC1)C(=O)[O]            46.76458
   54449             [O-]C(=O)C12CN1C(=[NH2+])C2                            NC1=NC[C]C1.O=C=O                   N[C]1C[C@@]2(N1C2)C(=O)[O]            46.13625
   54486                [O-]C(=O)C12CC1[NH+]=CN2                     OC(=O)[C@]12C[C@H]1NC=N2                [O]C(=O)[C@@]12C[C@H]2N[CH]N1            12.56680
   54502               [O-]C(=O)C12CC1NC2=[NH2+]              [NH][C]1N[C@H]2[C@@]1(C2)C(=O)O               N[C]1N[C@H]2[C@@]1(C2)C(=O)[O]            15.51428
   54515                [O-]C(=O)C12CC1NC=[NH+]2                     OC(=O)[C@]12C[C@H]1NC=N2                [O]C(=O)[C@@]12C[C@H]2N[CH]N1            12.45351
   54536                [O-]C(=O)C12CC1CC[NH2+]2                     OC(=O)[C@]12NCC[C@@H]2C1               [O]C(=O)[C@]12[NH2]CC[C@@H]2C1            32.12261
   54537                [O-]C(=O)C12CC1C[NH2+]C2                     OC(=O)[C@]12CNC[C@@H]2C1               [O]C(=O)[C@]12C[NH2]C[C@@H]2C1            10.66594
   54539                [O-]C(=O)C12C[NH2+]CC1N2                     OC(=O)[C@@]12CNC[C@H]2N1               [O]C(=O)[C@@]12C[NH2]C[C@H]2N1            9.919915
   54540                [O-]C(=O)C12C[NH2+]CC1O2                     OC(=O)[C@@]12CNC[C@H]2O1               [O]C(=O)[C@@]12C[NH2]C[C@H]2O1            10.23629
   54549            [O-]C(=O)C12CC3C([NH2+]1)C23         OC(=O)[C@@]12C[C@@H]3[C@H]2[C@@H]3N1     [O]C(=O)[C@@]12C[C@@H]3[C@H]2[C@@H]3[NH2            14.22125
   54568              [O-]C(=O)C12CC3C1[NH2+]C23           OC(=O)[C@]12C[C@@H]3[C@H]1N[C@H]23     [O]C(=O)[C@]12C[C@@H]3[C@H]1[NH2][C@H]23            8.952712
   54583              [O-]C(=O)C12[NH2+]C3CC1C23           OC(=O)[C@]12N[C@@H]3[C@H]1[C@H]2C3     [O]C(=O)[C@]12[NH2][C@@H]3[C@H]1[C@H]2C3            20.15509
   54600                [O-]C(=O)C12CCC1C[NH2+]2                     OC(=O)[C@@]12CC[C@H]2CN1               [O]C(=O)[C@@]12CC[C@H]2C[NH2]1            27.72601
   54601                [O-]C(=O)C12CCC1[NH2+]C2                     OC(=O)[C@@]12CC[C@H]2NC1               [O]C(=O)[C@@]12CC[C@H]2[NH2]C1            11.42782
   54602                 [O-]C(=O)C12CC[NH+]1CC2                          OC(=O)[C@]12CCN2CC1                   [O]C(=O)[C@]12CC[N@@H]2CC1            28.17888
   54603                [O-]C(=O)C12C[NH2+]C1CN2                     OC(=O)[C@@]12CN[C@H]2CN1               [O]C(=O)[C@@]12C[NH2][C@H]2CN1            11.13205
   54620             NC(=[NH2+])C1=CC(=O)O[CH-]1                 NC(=[NH2])[C](C=O)[CH][C][O]                    NC(=[NH2])C1=COC(=O)[CH]1            38.88250
   54649                      NC(=N)C1=NCC(=O)O1                           NC(=N)C1=NCC(=O)O1                    [NH]C(=[NH2])C1=NCC(=O)O1            44.06946
   54656              [O-]C(=O)C1=CCC(=[NH2+])N1                           NC1=NC(=CC1)C(=O)O                        N[C]1CC=C(N1)C(=O)[O]            14.24404
   54673               NC(=[NH2+])C1=CN[CH-]C1=O                            NC(=N)c1c[nH]cc1O                      NC(=[NH2])c1c[nH]cc1[O]            5.719130
   54678                [O-]C(=O)C1=CCNC1=[NH2+]                      [NH]C1=C([CH]CN1)C(=O)O                       NC1=C([CH]CN1)C(=O)[O]            6.336000
   54707              [O-]C(=O)C1C2C3[NH2+]C1C23     OC(=O)[C@@H]1[C@@H]2N[C@@H]3[C@H]1[C@H]2     [O]C(=O)[C@@H]1[C@@H]2[NH2][C@@H]3[C@H]1            20.40715
   54722              [O-]C(=O)C1C2C3[NH2+]C2C13       O=C1O[C@H]2[C@H]3[C@@H]1[C@@H]2[C@H]3N     [O]C(=O)[C@@H]1[C@@H]2[C@@H]3[C@H]1[C@H]            26.47941
   54753             [O-]C(=O)C1C2CC(=[NH2+])N12               O=C1O[C@]2(N3[C@@H]1[C@H]3C2)N              [O]C(=O)[C@H]1[C@@H]2N1[C](C2)N            25.70748
   54754             [O-]C(=O)C1C2NC(=[NH2+])C12           O=C1O[C@]2([C@H]3[C@@H]1[C@H]3N2)N            N[C]1N[C@H]2[C@@H]1[C@H]2C(=O)[O]            26.08055
   54763              CC12CC([NH2+]1)C2C([O-])=O              C[C@@]12C[C@@H](N1)[C@H]2C(=O)O        C[C@@]12C[C@@H]([NH2]1)[C@H]2C(=O)[O]            10.51679
   54769              [NH3+]C12CC(C1)C2C([O-])=O              OC(=O)[C@@H]1[C@@H]2C[C@]1(C2)N        [O]C(=O)[C@@H]1[C@@H]2C[C@]1(C2)[NH3]            15.67440
   54770              [NH3+]C12CN(C1)C2C([O-])=O                  OC(=O)[C@@H]1N2C[C@@]1(C2)N            [O]C(=O)[C@@H]1N2C[C@@]1(C2)[NH3]            31.76661
   54785               [O-]C(=O)C1C2[NH2+]C1C=C2              OC(=O)[C@@H]1[C@H]2C=C[C@@H]1N2        [O]C(=O)[C@@H]1[C@H]2C=C[C@@H]1[NH2]2            9.439741
   54803                       NC(=N)N1C2CC2C1=O                    NC(=N)N1[C@H]2C[C@H]2C1=O             [NH]C(=[NH2])N1[C@H]2C[C@H]2C1=O            6.926510
   54811               [O-]C(=O)C1C2CN2C1=[NH2+]                       NC1=C[C@@H]2N1C2.O=C=O             [O]C(=O)[C@@H]1[C](N)N2[C@@H]1C2            37.15374
   54822                [O-]C(=O)C1C2C[NH+]=CN12                O=C1O[C@H]2N3[C@@H]1[C@H]3CN2               [O]C(=O)[C@H]1[C@@H]2N1[CH]NC2            33.24957
   54823                [O-]C(=O)C1C2NC=[NH+]C12          O=C1O[C@@H]2N[C@@H]3[C@H]1[C@@H]3N2          [O]C(=O)[C@@H]1[C@H]2[C@@H]1N[CH]N2            21.85760
   54834                CC12C[NH2+]C1C2C([O-])=O                 C[C@@]12CN[C@H]2[C@H]1C(=O)O           C[C@@]12C[NH2][C@H]2[C@H]1C(=O)[O]            28.86644
   54836                CC12[NH2+]CC1C2C([O-])=O                 C[C@@]12NC[C@H]2[C@H]1C(=O)O           C[C@@]12[NH2]C[C@H]2[C@H]1C(=O)[O]            12.21813
   54840                [NH3+]C12CCC1C2C([O-])=O               OC(=O)[C@@H]1[C@H]2[C@]1(N)CC2         [O]C(=O)[C@@H]1[C@H]2[C@]1([NH3])CC2            14.95678
   54841                [NH3+]C12CNC1C2C([O-])=O                 N[C@@]12CN[C@H]2[C@H]1C(=O)O           [NH3][C@@]12CN[C@H]2[C@H]1C(=O)[O]            13.99436
   54842                [NH3+]C12COC1C2C([O-])=O                 N[C@@]12CO[C@H]2[C@H]1C(=O)O           [NH3][C@@]12CO[C@H]2[C@H]1C(=O)[O]            9.337926
   54843                OC12C[NH2+]C1C2C([O-])=O               OC(=O)[C@@H]1[C@H]2[C@]1(O)CN2         [O]C(=O)[C@@H]1[C@H]2[C@]1(O)C[NH2]2            14.35978
   54858                [O-]C(=O)C1C2CC[NH2+]C12               OC(=O)[C@@H]1[C@H]2[C@@H]1CCN2         [O]C(=O)[C@@H]1[C@H]2[C@@H]1CC[NH2]2            23.73073
   54859                [O-]C(=O)C1C2C[NH2+]CC12               OC(=O)[C@@H]1[C@H]2[C@@H]1CNC2         [O]C(=O)[C@@H]1[C@H]2[C@@H]1C[NH2]C2            12.37614
   54874                [O-]C(=O)C1[NH+]=CN2CC12                             C1C=CNC=N1.O=C=O                [O]C(=O)[C@H]1N[CH]N2[C@H]1C2            37.82315
   54886                        NC(=N)N1C=CCC1=O                             NC(=N)N1C=CCC1=O                      [NH]C(=[NH2])N1C=CCC1=O            3.036064
   54887                        NC(=N)N1C=NCC1=O                             NC(=N)N1C=NCC1=O                      [NH]C(=[NH2])N1C=NCC1=O            3.057790
   54896                [O-]C(=O)C1C=CNC1=[NH2+]                            Nc1ccc[nH]1.O=C=O                     N[C]1NC=C[C@@H]1C(=O)[O]            19.58926
   54904              [O-]C(=O)C1NC(=[NH2+])C=C1                            Nc1ccc[nH]1.O=C=O                   NC1=C[CH][C@H](N1)C(=O)[O]            42.38631
   54911              CC1(C)CC([NH2+]1)C([O-])=O                       OC(=O)[C@H]1CC(N1)(C)C                 [O]C(=O)[C@H]1CC([NH2]1)(C)C            8.684763
   54914              CC1([NH3+])CC(C1)C([O-])=O                   OC(=O)[C@@H]1C[C@](C1)(C)N             [O]C(=O)[C@@H]1C[C@](C1)(C)[NH3]            20.23323
   54931               [O-]C(=O)C1CC([NH2+]1)C#C                   C#C[C@H]1C[C@@H](N1)C(=O)O             C#C[C@H]1C[C@@H]([NH2]1)C(=O)[O]            7.406201
   54942               [O-]C(=O)C1CC([NH2+]1)C=O                   O=C[C@H]1C[C@@H](N1)C(=O)O             O=C[C@H]1C[C@@H]([NH2]1)C(=O)[O]            7.976378
   54943               [O-]C(=O)C1CN(C1)C=[NH2+]                   N[C@@H]1OC(=O)[C@@H]2CN1C2                        N[CH]N1CC(C1)C(=O)[O]            51.86694
   54965               [NH3+]C1(CC1C([O-])=O)C#C                     N[C@]1(C[C@H]1C(=O)O)C#C               [NH3][C@]1(C[C@H]1C(=O)[O])C#C            9.273817
   54995                [O-]C(=O)C1CC11C[NH2+]C1                     NC[C@@]12COC(=O)[C@H]2C1                   [O]C(=O)[C@H]1CC21C[NH2]C2            35.95599
   54996                [O-]C(=O)C1NC11C[NH2+]C1                     NC[C@@]12COC(=O)[C@H]2N1                   [O]C(=O)[C@H]1NC21C[NH2]C2            32.07941
   54997                [O-]C(=O)C1OC11C[NH2+]C1                     NC[C@@]12COC(=O)[C@H]2O1                   [O]C(=O)[C@H]1OC21C[NH2]C2            48.29608
   54998               CC(=[NH2+])N1CC1C([O-])=O                    C[C@]1(N)OC(=O)[C@H]2N1C2                     C[C](N1C[C@H]1C(=O)[O])N            30.30503
   55008               NC(=[NH2+])C1CC1C([O-])=O                    NC(=N)[C@H]1C[C@H]1C(=O)O              NC(=[NH2])[C@H]1C[C@H]1C(=O)[O]            15.56759
   55009               NC(=[NH2+])C1NC1C([O-])=O                  O=C1OC([C@@H]2[C@H]1N2)(N)N              NC(=[NH2])[C@H]1N[C@H]1C(=O)[O]            27.48039
   55010               NC(=[NH2+])C1OC1C([O-])=O                  O=C1OC([C@@H]2[C@H]1O2)(N)N              NC(=[NH2])[C@H]1O[C@H]1C(=O)[O]            44.91440
   55011               NC(=[NH2+])N1CC1C([O-])=O                       O=C1OC(N2[C@H]1C2)(N)N                 [O]C(=O)[C@@H]1CN1C(=[NH2])N            31.31973
   55042                [O-]C(=O)C1CC1C1C[NH2+]1               NC[C@@H]1OC(=O)[C@@H]2[C@H]1C2           [O]C(=O)[C@H]1C[C@H]1[C@H]1C[NH2]1            44.74856
   55079                 [O-]C(=O)C1CC1NC=[NH2+]                    NC=N[C@@H]1C[C@@H]1C(=O)O                [O]C(=O)[C@H]1C[C@H]1NC=[NH2]            26.62062
   55091              CC12CC1C([NH2+]2)C([O-])=O              OC(=O)[C@@H]1N[C@@]2([C@H]1C2)C        [O]C(=O)[C@@H]1[NH2][C@@]2([C@H]1C2)C            7.141247
   55097              [NH3+]C12CC1C(C2)C([O-])=O              OC(=O)[C@@H]1C[C@@]2([C@H]1C2)N        [O]C(=O)[C@@H]1C[C@@]2([C@H]1C2)[NH3]            8.519175
   55111              [O-]C(=O)C1CC2(CC2)[NH2+]1                       OC(=O)[C@H]1CC2(N1)CC2                 [O]C(=O)[C@H]1CC2([NH2]1)CC2            34.93404
   55112              [O-]C(=O)C1CC2(C[NH2+]2)C1                  OC(=O)[C@@H]1C[C@@]2(C1)NC2            [O]C(=O)[C@@H]1C[C@@]2(C1)[NH2]C2            17.67240
   55124                CC12CC1[NH2+]C2C([O-])=O                 C[C@@]12C[C@H]2N[C@H]1C(=O)O           C[C@@]12C[C@H]2[NH2][C@H]1C(=O)[O]            14.58308
   55131                [NH3+]C12CC1CC2C([O-])=O                 N[C@@]12C[C@H]2C[C@H]1C(=O)O           [NH3][C@@]12C[C@H]2C[C@H]1C(=O)[O]            18.53498
   55132                [NH3+]C12CC1NC2C([O-])=O                 N[C@@]12C[C@H]2N[C@H]1C(=O)O           [NH3][C@@]12C[C@H]2N[C@H]1C(=O)[O]            10.37193
   55133                [NH3+]C12CC1OC2C([O-])=O                 N[C@@]12C[C@H]2O[C@H]1C(=O)O           [NH3][C@@]12C[C@H]2O[C@H]1C(=O)[O]            8.462927
   55144                [O-]C(=O)C1CC2CC1[NH2+]2                OC(=O)[C@H]1C[C@@H]2C[C@H]1N2          [O]C(=O)[C@H]1C[C@@H]2C[C@H]1[NH2]2            11.53915
   55147                [O-]C(=O)C1[NH2+]C2CC1C2                OC(=O)[C@H]1N[C@H]2C[C@@H]1C2          [O]C(=O)[C@H]1[NH2][C@H]2C[C@@H]1C2            6.236451
   55157                        NC(=N)C1OC2CC2O1             NC(=N)[C@@H]1O[C@H]2[C@@H](O1)C2      [NH]C(=[NH2])[C@@H]1O[C@H]2[C@@H](O1)C2            21.83743
   55165                [O-]C(=O)C1CC2CC2[NH2+]1              OC(=O)[C@H]1C[C@@H]2[C@H](N1)C2        [O]C(=O)[C@H]1C[C@@H]2[C@H]([NH2]1)C2            16.66868
   55166                [O-]C(=O)C1CC2[NH2+]C2C1             OC(=O)[C@@H]1C[C@H]2[C@@H](C1)N2       [O]C(=O)[C@@H]1C[C@H]2[C@@H](C1)[NH2]2            21.90882
   55188                [O-]C(=O)C1CC2C[NH2+]C12                OC(=O)[C@H]1C[C@@H]2[C@H]1NC2          [O]C(=O)[C@H]1C[C@@H]2[C@H]1[NH2]C2            10.79364
   55189                [O-]C(=O)C1CC2[NH2+]CC12                OC(=O)[C@H]1C[C@@H]2[C@H]1CN2          [O]C(=O)[C@H]1C[C@@H]2[C@H]1C[NH2]2            24.25088
   55191                [O-]C(=O)C1[NH2+]C2CCC12                OC(=O)[C@H]1N[C@@H]2[C@H]1CC2          [O]C(=O)[C@H]1[NH2][C@@H]2[C@H]1CC2            9.559726
   55192                [O-]C(=O)C1NC2C[NH2+]C12                OC(=O)[C@H]1N[C@@H]2[C@H]1NC2          [O]C(=O)[C@H]1N[C@@H]2[C@H]1[NH2]C2            12.93532
   55193                [O-]C(=O)C1OC2C[NH2+]C12                OC(=O)[C@H]1O[C@@H]2[C@H]1NC2          [O]C(=O)[C@H]1O[C@@H]2[C@H]1[NH2]C2            26.18551
   55199                CC1=[NH+]CC(N1)C([O-])=O                     C[C]1[N][C@H](CN1)C(=O)O                     C[C]1N[C@H](CN1)C(=O)[O]            14.82858
   55202                NC1=[NH+]CC(C1)C([O-])=O                     O=C1O[C@]2(C[C@@H]1CN2)N                    N[C]1NC[C@@H](C1)C(=O)[O]            32.31728
   55203                NC1=[NH+]CC(N1)C([O-])=O                     N[C]1[N][C@H](CN1)C(=O)O                     N[C]1N[C@H](CN1)C(=O)[O]            14.94517
   55204                NC1=[NH+]CC(O1)C([O-])=O                     O=C1O[C@]2(O[C@@H]1CN2)N                    N[C]1NC[C@@H](O1)C(=O)[O]            52.77793
   55210                        NC(=N)N1CC=CC1=O                             NC(=N)N1CC=CC1=O                      [NH]C(=[NH2])N1CC=CC1=O            2.554265
   55233                       NC(=N)C1OCC(=N)O1                   [NH][C]1CO[C@@H](O1)C(=N)N                N=C1CO[C@@H](O1)C(=[NH2])[NH]            3.529604
   55234                       NC(=N)C1OCC(=O)O1                       O=C1CO[C@@H](O1)C(=N)N                O=C1CO[C@@H](O1)C(=[NH2])[NH]            16.13982
   55253               [O-]C(=O)C1CCC(=[NH2+])N1                    N[C]1CC[C@@H]([N]1)C(=O)O                    N[C]1CC[C@@H](N1)C(=O)[O]            18.21281
   55254               [O-]C(=O)C1CNC(=[NH2+])C1                     O=C1O[C@]2(C[C@@H]1CN2)N                    N[C]1NC[C@@H](C1)C(=O)[O]            33.01753
   55255               [O-]C(=O)C1CNC(=[NH2+])N1                     N[C]1[N][C@H](CN1)C(=O)O                     N[C]1N[C@H](CN1)C(=O)[O]            16.12577
   55256               [O-]C(=O)C1CNC(=[NH2+])O1                     O=C1O[C@]2(O[C@@H]1CN2)N                    N[C]1NC[C@@H](O1)C(=O)[O]            52.41772
   55257               [O-]C(=O)C1COC(=[NH2+])N1                        NC1=N[C@H](CO1)C(=O)O                     N[C]1N[C@H](CO1)C(=O)[O]            15.42895
   55264               CC1=CC([NH2+]C1)C([O-])=O                       CC1=C[C@@H](NC1)C(=O)O                 CC1=C[C@@H]([NH2]C1)C(=O)[O]            8.627412
   55270                NC1=[NH+]C(CC1)C([O-])=O                     N[C]1CC[C@H]([N]1)C(=O)O                     N[C]1CC[C@H](N1)C(=O)[O]            15.57142
   55271                NC1=[NH+]C(CN1)C([O-])=O                    N[C]1[N][C@@H](CN1)C(=O)O                    N[C]1N[C@@H](CN1)C(=O)[O]            15.01215
   55281                CC1(C)C[NH2+]C1C([O-])=O                        OC(=O)[C@@H]1NCC1(C)C                  [O]C(=O)[C@@H]1[NH2]CC1(C)C            14.27578
   55283                CC1(C)[NH2+]CC1C([O-])=O                        OC(=O)[C@@H]1CNC1(C)C                  [O]C(=O)[C@@H]1C[NH2]C1(C)C            16.02586
   55285                CC1([NH3+])CCC1C([O-])=O                     C[C@@]1(N)CC[C@H]1C(=O)O               C[C@@]1([NH3])CC[C@H]1C(=O)[O]            15.83213
   55286                CC1(N)C[NH2+]C1C([O-])=O                     C[C@@]1(N)CN[C@H]1C(=O)O               C[C@@]1(N)C[NH2][C@H]1C(=O)[O]            14.16113
   55287                CC1([NH3+])COC1C([O-])=O                     C[C@@]1(N)CO[C@H]1C(=O)O               C[C@@]1([NH3])CO[C@H]1C(=O)[O]            8.316370
   55289                CC1(O)C[NH2+]C1C([O-])=O                    OC(=O)[C@@H]1NC[C@@]1(C)O              [O]C(=O)[C@@H]1[NH2]C[C@@]1(C)O            14.75814
   55311                [O-]C(=O)C1CCC11C[NH2+]1                      OC(=O)[C@H]1CC[C@]21CN2                [O]C(=O)[C@H]1CC[C@]21C[NH2]2            17.79839
   55312                [O-]C(=O)C1C[NH2+]C11CC1                         OC(=O)[C@H]1CNC21CC2                   [O]C(=O)[C@H]1C[NH2]C21CC2            16.59042
   55313                [O-]C(=O)C1[NH2+]CC11CC1                         OC(=O)[C@H]1NCC21CC2                   [O]C(=O)[C@H]1[NH2]CC21CC2            15.24411
   55314                [O-]C(=O)C1[NH2+]CC11CN1                      OC(=O)[C@H]1NC[C@]21CN2                [O]C(=O)[C@H]1[NH2]C[C@]21CN2            15.39522
   55315                [O-]C(=O)C1[NH2+]CC11CO1                      OC(=O)[C@H]1NC[C@]21CO2                [O]C(=O)[C@H]1[NH2]C[C@]21CO2            55.72392
   55336                 [O-]C(=O)C1C[NH2+]C1C#C                    C#C[C@@H]1NC[C@@H]1C(=O)O              C#C[C@@H]1[NH2]C[C@@H]1C(=O)[O]            15.73909
   55337                 [O-]C(=O)C1[NH2+]CC1C#C                    C#C[C@@H]1CN[C@@H]1C(=O)O              C#C[C@@H]1C[NH2][C@@H]1C(=O)[O]            6.476465
   55338                 [O-]C(=O)C1[NH2+]CC1C#N                    N#C[C@@H]1CN[C@@H]1C(=O)O              N#C[C@@H]1C[NH2][C@@H]1C(=O)[O]            6.548120
   55349                 [O-]C(=O)C1CCN1C=[NH2+]                   O=C1O[C@@H](N2[C@@H]1CC2)N                     N[CH]N1CC[C@@H]1C(=O)[O]            40.42230
   55350                 [O-]C(=O)C1C[NH2+]C1C=O                O[C@H]1OC(=O)[C@@H]2[C@H]1NC2              O=C[C@@H]1[NH2]C[C@@H]1C(=O)[O]            31.65489
   55351                 [O-]C(=O)C1[NH2+]CC1C=O                    O=C[C@@H]1CN[C@@H]1C(=O)O              O=C[C@@H]1C[NH2][C@@H]1C(=O)[O]            9.521443
   55372                [O-]C(=O)C1CCC2[NH2+]C12                OC(=O)[C@H]1CC[C@@H]2[C@H]1N2          [O]C(=O)[C@H]1CC[C@@H]2[C@H]1[NH2]2            12.55633
   55373                [O-]C(=O)C1C[NH2+]C2CC12                OC(=O)[C@H]1CN[C@@H]2[C@H]1C2          [O]C(=O)[C@H]1C[NH2][C@@H]2[C@H]1C2            22.03177
   55374                [O-]C(=O)C1[NH2+]CC2CC12                OC(=O)[C@H]1NC[C@@H]2[C@H]1C2          [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1C2            7.208834
   55375                [O-]C(=O)C1[NH2+]CC2NC12                OC(=O)[C@H]1NC[C@@H]2[C@H]1N2          [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1N2            9.095511
   55376                [O-]C(=O)C1[NH2+]CC2OC12                OC(=O)[C@H]1NC[C@@H]2[C@H]1O2          [O]C(=O)[C@H]1[NH2]C[C@@H]2[C@H]1O2            7.787224
   55384                 CC1=CC[NH2+]C1C([O-])=O                          CC1=CCN[C@H]1C(=O)O                    CC1=CC[NH2][C@H]1C(=O)[O]            14.93330
   55387                  NC1=[NH+]CCC1C([O-])=O                      [NH][C]1NCC[C@H]1C(=O)O                       N[C]1NCC[C@H]1C(=O)[O]            8.882492
   55398                 [O-]C(=O)C1CC=CC[NH2+]1                          OC(=O)[C@H]1CC=CCN1                    [O]C(=O)[C@H]1CC=CC[NH2]1            12.80072
   55399                  [O-]C(=O)C1CC[NH+]=CN1                          OC(=O)[C@H]1CCNC=N1                      [O]C(=O)[C@H]1CCN[CH]N1            13.84259
   55420                         NC(=N)N1CCCC1=O                              NC(=N)N1CCCC1=O                       [NH]C(=[NH2])N1CCCC1=O            2.182023
   55421                         NC(=N)N1CCOC1=O                              NC(=N)N1CCOC1=O                       [NH]C(=[NH2])N1CCOC1=O            2.442472
   55438                 [O-]C(=O)C1CCNC1=[NH2+]                              NC1=CCCN1.O=C=O                      N[C]1NCC[C@@H]1C(=O)[O]            35.41928
   55449                  [O-]C(=O)C1CCNC=[NH+]1                          OC(=O)[C@H]1CCNC=N1                      [O]C(=O)[C@H]1CCN[CH]N1            13.78176
   55451                 [O-]C(=O)C1[NH2+]CCC=C1                          OC(=O)[C@H]1NCCC=C1                    [O]C(=O)[C@H]1[NH2]CCC=C1            24.11109
   55463                          NC(=N)C1OCCCO1                               NC(=N)C1OCCCO1                        [NH]C(=[NH2])C1OCCCO1            7.597222
   55475                  [O-]C(=O)C1CCCC[NH2+]1                           OC(=O)[C@H]1CCCCN1                     [O]C(=O)[C@H]1CCCC[NH2]1            7.226123
   55478                  [O-]C(=O)C1CNCC[NH2+]1                           OC(=O)[C@H]1CNCCN1                     [O]C(=O)[C@H]1CNCC[NH2]1            7.795166
   55480                  [O-]C(=O)C1COCC[NH2+]1                           OC(=O)[C@H]1COCCN1                     [O]C(=O)[C@H]1COCC[NH2]1            7.176745
   55484                NC(=[NH2+])C#CCC([O-])=O                     [CH2]C#CC(=[NH2])N.O=C=O                       [O]C(=O)CC#CC(=[NH2])N            18.55400
   55485                NC(=[NH2+])CC#CC([O-])=O                             NC(=N)CC#CC(=O)O                       NC(=[NH2])CC#CC(=O)[O]            11.07690
   55501                      CC(=N)NC(=O)C(N)=N                           CC(=N)NC(=O)C(=N)N                    CC(=N)NC(=O)C(=[NH2])[NH]            49.45121
   55504                      CC(=N)OC(=O)C(N)=N                       C[C](OC(=O)C(=N)N)[NH]                    CC(=N)OC(=O)C(=[NH2])[NH]            42.84166
   55508                      CC(=O)C(=O)NC(N)=N                           NC(=N)NC(=O)C(=O)C                    [NH]C(=[NH2])NC(=O)C(=O)C            6.643956
   55510                      CC(=O)CC(=O)C(N)=N                           CC(=O)CC(=O)C(=N)N                    CC(=O)CC(=O)C(=[NH2])[NH]            65.32803
   55514                      CC(=O)NC(=O)C(N)=N                           CC(=O)NC(=O)C(=N)N                    CC(=O)NC(=O)C(=[NH2])[NH]            6.239880
   55516                      NC(=O)CC(=O)C(N)=N                           NC(=O)CC(=O)C(=N)N                    NC(=O)CC(=O)C(=[NH2])[NH]            55.87187
   55517                      NC(=O)NC(=O)C(N)=N                           NC(=O)NC(=O)C(=N)N                    NC(=O)NC(=O)C(=[NH2])[NH]            61.77917
   55518              NC(=[NH2+])CC(=O)C([O-])=O                  [CH2]C(=[NH2])N.O=C=O.O=[C]                     NC(=[NH2])CC(=O)C(=O)[O]            55.59604
   55519              NC(=[NH2+])NC(=N)C([O-])=O                           NC(=NC(=N)C(=O)O)N                     NC(=[NH2])NC(=N)C(=O)[O]            15.64224
   55520                      NC(=N)NC(=O)C(N)=N                           NC(=N)NC(=O)C(=N)N             [NH]C(=[NH2])NC(=O)C(=[NH2])[NH]            13.16350
   55521                      NC(=N)NC(=O)C(N)=O                           NC(=N)NC(=O)C(=O)N                    [NH]C(=[NH2])NC(=O)C(=O)N            14.29272
   55544                       NC(=N)NC(=O)C1CC1                            O=C(C1CC1)NC(=N)N                     O=C(C1CC1)NC(=[NH2])[NH]            5.577316
   55545                       NC(=N)NC(=O)C1CN1                        NC(=N)NC(=O)[C@H]1CN1                 [NH]C(=[NH2])NC(=O)[C@H]1CN1            6.298394
   55546                       NC(=N)NC(=O)C1CO1                        NC(=N)NC(=O)[C@H]1CO1                 [NH]C(=[NH2])NC(=O)[C@H]1CO1            13.12946
   55558               [O-]C(=O)CC(=[NH2+])N1CC1                            NC(=C)N1CC1.O=C=O                         N[C](N1CC1)CC(=O)[O]            43.48534
   55569                        NC(=N)NC(=O)CC#C                             NC(=N)NC(=O)CC#C                      [NH]C(=[NH2])NC(=O)CC#C            24.94519
   55570                        NC(=N)NC(=O)CC#N                             NC(=N)NC(=O)CC#N                      [NH]C(=[NH2])NC(=O)CC#N            5.657974
   55595                        NC(=N)NC(=O)CC=O                             NC(=N)NC(=O)CC=O                      [NH]C(=[NH2])NC(=O)CC=O            6.843005
   55596                        NC(=N)NC(=O)NC=N                             N=CNC(=O)NC(=N)N                      N=CNC(=O)NC(=[NH2])[NH]            59.98153
   55597                        NC(=N)NC(=O)NC=O                             O=CNC(=O)NC(=N)N                      O=CNC(=O)NC(=[NH2])[NH]            13.34302
   55598                        NC(=N)NC(=O)OC=N                        [NH][CH]OC(=O)NC(=N)N                      N=COC(=O)NC(=[NH2])[NH]            14.16466
   55610                [O-]C(=O)CC(=[NH2+])NC=N                     N=CNC(=[NH2])[CH2].O=C=O                       [O]C(=O)CC(=[NH2])NC=N            20.96918
   55645               CC([NH3+])(CC([O-])=O)C#C                         C[C@](C#C)(CC(=O)O)N                   C[C@](C#C)(CC(=O)[O])[NH3]            10.02983
   55677                [O-]C(=O)CN(C=N)C=[NH2+]                             N=CN(CC(=O)O)C=N                       N=CN(CC(=O)[O])C=[NH2]            38.65007
   55692                CC1(CC([O-])=O)CC[NH2+]1                         C[C@@]1(CC(=O)O)CCN1                   C[C@@]1(CC(=O)[O])CC[NH2]1            10.92276
   55693                CC1(CC([O-])=O)C[NH2+]C1                          NC[C@]1(C)COC(=O)C1                       [O]C(=O)CC1(C)C[NH2]C1            29.97229
   55700                [NH3+]C1(CC([O-])=O)CCC1                             OC(=O)CC1(N)CCC1                       [O]C(=O)CC1([NH3])CCC1            10.21145
   55702                [NH3+]C1(CC([O-])=O)COC1                             OC(=O)CC1(N)COC1                       [O]C(=O)CC1([NH3])COC1            59.26664
   55703                OC1(CC([O-])=O)C[NH2+]C1                       OC(=O)CC1([O])C[NH2]C1                       [O]C(=O)CC1(O)C[NH2]C1            46.14262
   55753              [O-]C(=O)CC12CC(C1)[NH2+]2                    OC(=O)C[C@]12C[C@H](C1)N2              [O]C(=O)C[C@]12C[C@H](C1)[NH2]2            45.99734
   55775                [O-]C(=O)CC12CC1C[NH2+]2                     OC(=O)C[C@@]12C[C@H]2CN1               [O]C(=O)C[C@@]12C[C@H]2C[NH2]1            10.25097
   55776                [O-]C(=O)CC12CC1[NH2+]C2                     O=C1OC[C@@]2(C1)C[C@H]2N               [O]C(=O)C[C@]12C[NH2][C@@H]2C1            39.38065
   55790                 [O-]C(=O)CC1=CC[NH2+]C1                              OC(=O)CC1=CCNC1                        [O]C(=O)CC1=CC[NH2]C1            21.20782
   55791                  [O-]C(=O)CC1=[NH+]CCN1                              C=C1NCCN1.O=C=O                           [O]C(=O)C[C]1NCCN1            47.01030
   55810                [O-]C(=O)CC1C2CC1[NH2+]2              O=C1O[C@@H]2[C@H](C1)[C@H](C2)N         [O]C(=O)C[C@@H]1[C@@H]2C[C@H]1[NH2]2            31.02903
   55811                 [O-]C(=O)CC1C2C[NH+]1C2                    OC(=O)C[C@H]1[C@@H]2CN1C2              [O]C(=O)C[C@H]1[C@@H]2C[N@H]1C2            8.905112
   55812                 [O-]C(=O)C[NH+]1C2CC1C2                    OC(=O)CN1[C@@H]2C[C@H]1C2               [O]C(=O)C[NH]1[C@@H]2C[C@H]1C2            8.328145
   55830                [O-]C(=O)CC1C2C[NH2+]C12               OC(=O)C[C@@H]1[C@H]2[C@@H]1CN2         [O]C(=O)C[C@@H]1[C@H]2[C@@H]1C[NH2]2            39.92061
   55846               [O-]C(=O)CC1CC(=[NH2+])N1                    N[C]1C[C@@H]([N]1)CC(=O)O                    N[C]1C[C@@H](N1)CC(=O)[O]            10.37448
   55863                CC1(C)[NH2+]C1CC([O-])=O                        OC(=O)C[C@@H]1NC1(C)C                  [O]C(=O)C[C@@H]1[NH2]C1(C)C            29.07017
   55865                CC1([NH3+])CC1CC([O-])=O                     C[C@@]1(N)C[C@H]1CC(=O)O               C[C@@]1([NH3])C[C@H]1CC(=O)[O]            18.92639
   55910                 [O-]C(=O)CC1CN1C=[NH2+]                        N[C]N1C[C@@H]1CC(=O)O                     N[CH]N1C[C@@H]1CC(=O)[O]            39.99177
   55945                 [O-]C(=O)CC1C[NH+]2CC12                    O=C1OC[C@H](C1)[C@@H]1CN1              [O]C(=O)C[C@H]1C[N@@H]2[C@H]1C2            39.84017
   55946                [O-]C(=O)CC1[NH2+]C2CC12                OC(=O)C[C@H]1N[C@@H]2[C@H]1C2          [O]C(=O)C[C@H]1[NH2][C@@H]2[C@H]1C2            49.38551
   55947                 [O-]C(=O)C[NH+]1CC2CC12                    OC(=O)CN1C[C@@H]2[C@H]1C2               [O]C(=O)C[NH]1C[C@@H]2[C@H]1C2            39.34064
   55962                  [O-]C(=O)CC1C[NH+]=CN1                      OC(=O)C[C@H]1CN[CH][N]1                      [O]C(=O)C[C@H]1CN[CH]N1            8.192589
   55963                  [O-]C(=O)C[NH+]1CC=CC1                              OC(=O)CN1CC=CC1                         [O]C(=O)C[NH]1CC=CC1            8.603663
   55998                 [O-]C(=O)CC1CNC1=[NH2+]                          OC(=O)C[C@H]1CNC1=N                      N[C]1NC[C@@H]1CC(=O)[O]            11.93938
   55999                 [O-]C(=O)CN1CCC1=[NH2+]                       O=C1CN2[C@@](O1)(N)CC2                           N[C]1CCN1CC(=O)[O]            25.86132
   56014                  [O-]C(=O)CC1CNC=[NH+]1                      OC(=O)C[C@H]1CN[CH][N]1                      [O]C(=O)C[C@H]1CN[CH]N1            8.073577
   56015                 [O-]C(=O)CC1[NH2+]CC=C1                          OC(=O)C[C@H]1NCC=C1                    [O]C(=O)C[C@H]1[NH2]CC=C1            9.008517
   56016                  [O-]C(=O)CN1CC[NH+]=C1                        [CH2]N1[CH]NCC1.O=C=O                          [O]C(=O)CN1[CH]NCC1            43.69943
   56040                  [O-]C(=O)CC1CCC[NH2+]1                           OC(=O)C[C@H]1CCCN1                     [O]C(=O)C[C@H]1CCC[NH2]1            8.502267
   56041                  [O-]C(=O)CC1CC[NH2+]C1                          OC(=O)C[C@@H]1CNCC1                    [O]C(=O)C[C@@H]1C[NH2]CC1            32.11681
   56042                   [O-]C(=O)C[NH+]1CCCC1                               OC(=O)CN1CCCC1                          [O]C(=O)C[NH]1CCCC1            9.448428
   56044                 NC(=[NH+]CC([O-])=O)C#C                             NC(=NCC(=O)O)C#C                       [O]C(=O)CNC(=[NH2])C#C            8.994631
   56050                  [O-]C(=O)C[NH+]=C1CCN1                              OC(=O)CN=C1CCN1                           [O]C(=O)CN[C]1CCN1            15.69001
   56055                  [O-]C(=O)C[NH+]=CN1CC1                        C=[NH][CH]N1CC1.O=C=O                          [O]C(=O)CN[CH]N1CC1            48.60857
   56072                  [O-]C(=O)CN=CNC=[NH2+]                       [NH2]=CNC=N[CH2].O=C=O                         [O]C(=O)CN=CNC=[NH2]            53.49413
   56108                NC(=[NH2+])C[N-]C(=O)C#N                            N#CC1=NCC(O1)(N)N                       NC(=[NH2])C[N]C(=O)C#N            30.36073
   56121                [O-]C(=O)CNC(=[NH2+])C#C                             NC(=NCC(=O)O)C#C                       [O]C(=O)CNC(=[NH2])C#C            9.066741
   56148                CC(C)(C)[NH2+]CC([O-])=O                             OC(=O)CNC(C)(C)C                       [O]C(=O)C[NH2]C(C)(C)C            13.37481
   56150                CC(C)([NH3+])CCC([O-])=O                             OC(=O)CCC(N)(C)C                       [O]C(=O)CCC([NH3])(C)C            19.74098
   56170                CC1(CC1)[NH2+]CC([O-])=O                             OC(=O)CNC1(C)CC1                       [O]C(=O)C[NH2]C1(C)CC1            13.86043
   56174                CC1(CCC([O-])=O)C[NH2+]1                          OC(=O)CC[C@]1(C)CN1                    [O]C(=O)CC[C@]1(C)C[NH2]1            19.09411
   56184                [NH3+]C1(CCC([O-])=O)CC1                             OC(=O)CCC1(N)CC1                       [O]C(=O)CCC1([NH3])CC1            21.54726
   56212                  [O-]C(=O)CCC1CC[NH2+]1                           OC(=O)CC[C@H]1CCN1                     [O]C(=O)CC[C@H]1CC[NH2]1            19.23496
   56213                  [O-]C(=O)CCC1C[NH2+]C1                               OC(=O)CCC1CNC1                         [O]C(=O)CCC1C[NH2]C1            35.07604
   56214                   [O-]C(=O)CC[NH+]1CCC1                               OC(=O)CCN1CCC1                          [O]C(=O)CC[NH]1CCC1            17.71333
   56215                  [O-]C(=O)C[NH2+]C1CCC1                               OC(=O)CNC1CCC1                         [O]C(=O)C[NH2]C1CCC1            12.50450
   56216                  [O-]C(=O)CNC1C[NH2+]C1                               OC(=O)CNC1CNC1                         [O]C(=O)CNC1C[NH2]C1            22.60316
   56217                  [O-]C(=O)C[NH2+]C1COC1                               OC(=O)CNC1COC1                         [O]C(=O)C[NH2]C1COC1            52.46951
   56218                  [O-]C(=O)COC1C[NH2+]C1                               OC(=O)COC1CNC1                         [O]C(=O)COC1C[NH2]C1            17.68578
   56219                  CC(N)=[NH+]CCC([O-])=O                              CC(=N)NCCC(=O)O                        CC(=[NH2])NCCC(=O)[O]            20.96996
   56220                  NC(N)=[NH+]CCC([O-])=O                              NC(=N)NCCC(=O)O                        NC(=[NH2])NCCC(=O)[O]            20.54774
   56221                 CC(=[NH2+])NCCC([O-])=O                              CC(=N)NCCC(=O)O                        CC(=[NH2])NCCC(=O)[O]            20.03674
   56232                 CC(=O)C[NH2+]CC([O-])=O                              CC(=O)CNCC(=O)O                        CC(=O)C[NH2]CC(=O)[O]            9.932367
   56237                 NC(=[NH2+])CCCC([O-])=O                              NC(=N)CCCC(=O)O                        NC(=[NH2])CCCC(=O)[O]            22.24347
   56238                 NC(=[NH2+])CNCC([O-])=O                      OC(=O)C[NH]=CC(=[NH2])N                        NC(=[NH2])CNCC(=O)[O]            39.91250
   56239                 NC(=[NH2+])COCC([O-])=O                              NC(=N)COCC(=O)O                        NC(=[NH2])COCC(=O)[O]            18.47067
   56240                 NC(=[NH2+])NCCC([O-])=O                              NC(=N)NCCC(=O)O                        NC(=[NH2])NCCC(=O)[O]            20.60889
   56241                 NC(=[NH2+])OCCC([O-])=O                            NC(=O)N.O=C=O.C=C                        [O]C(=O)CCOC(=[NH2])N            35.84893
   56246                 NC(=O)C[NH2+]CC([O-])=O                              NC(=O)CNCC(=O)O                        NC(=O)C[NH2]CC(=O)[O]            36.89230
   56277                  [O-]C(=O)CCCC1C[NH2+]1                           OC(=O)CCC[C@H]1CN1                     [O]C(=O)CCC[C@H]1C[NH2]1            28.92745
   56278                  [O-]C(=O)CC[NH2+]C1CC1                               OC(=O)CCNC1CC1                         [O]C(=O)CC[NH2]C1CC1            40.69446
   56279                  [O-]C(=O)C[NH2+]CC1CC1                               OC(=O)CNCC1CC1                         [O]C(=O)C[NH2]CC1CC1            9.930581
   56280                  [O-]C(=O)C[NH2+]CC1CN1                           OC(=O)CNC[C@H]1CN1                     [O]C(=O)C[NH2]C[C@H]1CN1            9.867565
   56281                  [O-]C(=O)C[NH2+]CC1CO1                           OC(=O)CNC[C@H]1CO1                     [O]C(=O)C[NH2]C[C@H]1CO1            71.77412
   56308                   [O-]C(=O)CC[NH2+]CC#C                                C#CCNCCC(=O)O                          C#CC[NH2]CCC(=O)[O]            16.88337
   56309                   [O-]C(=O)C[NH2+]CCC#C                                C#CCCNCC(=O)O                          C#CCC[NH2]CC(=O)[O]            10.40507
   56310                   [O-]C(=O)C[NH2+]CCC#N                                N#CCCNCC(=O)O                          N#CCC[NH2]CC(=O)[O]            10.57211
   56344                   [O-]C(=O)CC[NH2+]CC=O                              NCC=O.O=C=O.C=C                          O=CC[NH2]CCC(=O)[O]            49.89405
   56345                   [O-]C(=O)C[NH2+]CCC=O                                O=CCCNCC(=O)O                          O=CCC[NH2]CC(=O)[O]            66.35928
   56395                [NH3+]C(C#C)C#CC([O-])=O                        N[C@@H](C#C)C#CC(=O)O                  [NH3][C@@H](C#C)C#CC(=O)[O]            11.16043
   56428                      CC(C#C)C(=O)C(N)=N                       C[C@H](C(=O)C(=N)N)C#C                C[C@H](C(=O)C(=[NH2])[NH])C#C            9.193262
   56430                      CC(C#N)C(=O)C(N)=N                       C[C@H](C(=O)C(=N)N)C#N                C[C@H](C(=O)C(=[NH2])[NH])C#N            32.50404
   56431                      NC(=N)C(=O)C(O)C#C                       NC(=N)C(=O)[C@H](C#C)O                [NH]C(=[NH2])C(=O)[C@H](C#C)O            2.141961
   56432                      NC(=N)C(=O)C(O)C#N                       NC(=N)C(=O)[C@H](C#N)O                [NH]C(=[NH2])C(=O)[C@H](C#N)O            48.49670
   56542               CC(C#C)C([NH3+])C([O-])=O                   C#C[C@@H]([C@H](C(=O)O)N)C             C#C[C@@H]([C@H](C(=O)[O])[NH3])C            14.51884
   56554               CC(C([NH3+])C#C)C([O-])=O                  C#C[C@@H]([C@@H](C(=O)O)C)N            C#C[C@@H]([C@@H](C(=O)[O])C)[NH3]            7.778712
   56563               NC(C([NH3+])C#C)C([O-])=O                  C#C[C@@H]([C@@H](C(=O)O)N)N            C#C[C@@H]([C@@H](C(=O)[O])N)[NH3]            15.94150
   56564               [NH3+]C(C#C)C(O)C([O-])=O                   C#C[C@@H]([C@H](C(=O)O)O)N             C#C[C@@H]([C@H](C(=O)[O])O)[NH3]            12.88135
   56567               [NH3+]C(C(O)C#C)C([O-])=O                  C#C[C@@H]([C@@H](C(=O)O)N)O            C#C[C@@H]([C@@H](C(=O)[O])[NH3])O            36.80175
   57127                [NH3+]C(C#CC#C)C([O-])=O                         N[C@H](C(=O)O)C#CC#C                   [NH3][C@H](C(=O)[O])C#CC#C            14.73603
   57166                      CN(C(N)=N)C(=O)C#C                           CN(C(=N)N)C(=O)C#C                    CN(C(=[NH2])[NH])C(=O)C#C            8.460244
   57167                      CN(C(N)=N)C(=O)C#N                           CN(C(=N)N)C(=O)C#N                    CN(C(=[NH2])[NH])C(=O)C#N            8.430604
   57178                      CN(C(N)=N)C(=O)C=O                           CN(C(=N)N)C(=O)C=O                    CN(C(=[NH2])[NH])C(=O)C=O            10.85206
   57189              CC(C([O-])=O)C(C)(C)[NH3+]                       C[C@H](C(N)(C)C)C(=O)O                 C[C@H](C([NH3])(C)C)C(=O)[O]            9.531329
   57190              CC(C)(C)C([NH3+])C([O-])=O                       N[C@H](C(C)(C)C)C(=O)O                 [NH3][C@H](C(C)(C)C)C(=O)[O]            18.98870
   57192              CC(C)([NH3+])C(N)C([O-])=O                       N[C@H](C(N)(C)C)C(=O)O                 N[C@H](C([NH3])(C)C)C(=O)[O]            18.80668
   57193              CC(C)([NH3+])C(O)C([O-])=O                       O[C@H](C(N)(C)C)C(=O)O                 O[C@H](C([NH3])(C)C)C(=O)[O]            14.47459
   57194              CC(C)(O)C([NH3+])C([O-])=O                      OC(=O)[C@@H](C(O)(C)C)N                [O]C(=O)[C@@H](C(O)(C)C)[NH3]            48.27602
   57210              CC(C([O-])=O)C1(C)C[NH2+]1                   C[C@H]([C@@]1(C)CN1)C(=O)O             C[C@H]([C@@]1(C)C[NH2]1)C(=O)[O]            14.55004
   57211              CC(C([O-])=O)C1([NH3+])CC1                       C[C@H](C1(N)CC1)C(=O)O                 C[C@H](C1([NH3])CC1)C(=O)[O]            13.68891
   57212              CC1(CC1)C([NH3+])C([O-])=O                       N[C@H](C1(C)CC1)C(=O)O                 [NH3][C@H](C1(C)CC1)C(=O)[O]            10.61305
   57214              CC1(CN1)C([NH3+])C([O-])=O                    C[C@]1(CN1)[C@H](C(=O)O)N              C[C@]1(CN1)[C@H](C(=O)[O])[NH3]            18.17476
   57216              CC1(CO1)C([NH3+])C([O-])=O                    C[C@]1(CO1)[C@H](C(=O)O)N              C[C@]1(CO1)[C@H](C(=O)[O])[NH3]            16.40583
   57221              NC(C([O-])=O)C1([NH3+])CC1                       N[C@H](C1(N)CC1)C(=O)O                 N[C@H](C1([NH3])CC1)C(=O)[O]            26.68150
   57222              [NH3+]C(C([O-])=O)C1(O)CC1                      OC(=O)[C@@H](C1(O)CC1)N                [O]C(=O)[C@@H](C1(O)CC1)[NH3]            47.43968
   57223              [NH3+]C1(CC1)C(O)C([O-])=O                       O[C@H](C1(N)CC1)C(=O)O                 O[C@H](C1([NH3])CC1)C(=O)[O]            15.77283
   57798                 CC([NH3+])C#CCC([O-])=O                          C[C@H](C#CCC(=O)O)N                    C[C@H](C#CCC(=O)[O])[NH3]            11.14348
   57928                       CC(C)C(=O)NC(N)=N                            CC(C(=O)NC(=N)N)C                     CC(C(=O)NC(=[NH2])[NH])C            15.41965
   57942                       CC(O)C(=O)NC(N)=N                        C[C@H](C(=O)NC(=N)N)O                 C[C@H](C(=O)NC(=[NH2])[NH])O            13.62724
   57945               CN(C)C(=[NH2+])CC([O-])=O                    [CH2]C(=[NH2])N(C)C.O=C=O                      CN(C(=[NH2])CC(=O)[O])C            38.59931
   57981                 CC([NH3+])C(=O)[N-]CC#N                          C[C@H](C(=NCC#N)O)N                    C[C@H](C(=O)[N]CC#N)[NH3]            10.46332
   58022               CC([NH3+])C(C#C)C([O-])=O                    C[C@H]([C@H](C(=O)O)C#C)N              C[C@H]([C@H](C(=O)[O])C#C)[NH3]            16.98465
   58024               CC([NH3+])C(C#N)C([O-])=O                    C[C@H]([C@H](C(=O)O)C#N)N              C[C@H]([C@H](C(=O)[O])C#N)[NH3]            16.90426
   58031                C[NH+](C)C(C#C)C([O-])=O                        CN([C@H](C(=O)O)C#C)C                   C[NH]([C@H](C(=O)[O])C#C)C            14.80656
   58087              CC(C)C(C)([NH3+])C([O-])=O                        CC([C@](C(=O)O)(N)C)C                  CC([C@](C(=O)[O])([NH3])C)C            10.13458
   58090              CC([NH3+])C(C)(C)C([O-])=O                       C[C@H](C(C(=O)O)(C)C)N                 C[C@H](C(C(=O)[O])(C)C)[NH3]            11.75579
   58091              CC([NH3+])C(C)(N)C([O-])=O                    C[C@](C(=O)O)([C@H](N)C)N              C[C@](C(=O)[O])([C@H]([NH3])C)N            17.82192
   58092              CC([NH3+])C(C)(O)C([O-])=O                    C[C@](C(=O)O)([C@H](N)C)O              C[C@](C(=O)[O])([C@H]([NH3])C)O            42.78535
   58095              CC(O)C(C)([NH3+])C([O-])=O                    C[C@H]([C@](C(=O)O)(N)C)O              C[C@H]([C@](C(=O)[O])([NH3])C)O            8.518726
   58098               C[NH+](C)C(C)(C)C([O-])=O                           CN(C(C(=O)O)(C)C)C                      C[NH](C(C(=O)[O])(C)C)C            17.08160
   58277                CC(C)C([NH3+])CC([O-])=O                         N[C@H](C(C)C)CC(=O)O                   [NH3][C@H](C(C)C)CC(=O)[O]            8.792098
   58280                 CC(C)[NH+](C)CC([O-])=O                             CC(N(CC(=O)O)C)C                        CC([NH](CC(=O)[O])C)C            15.26443
   58282                CC([NH3+])C(C)CC([O-])=O                     C[C@H]([C@H](N)C)CC(=O)O               C[C@H]([C@H]([NH3])C)CC(=O)[O]            19.71494
   58283                CC([NH3+])C(O)CC([O-])=O                     C[C@H]([C@H](CC(=O)O)O)N               C[C@H]([C@H](CC(=O)[O])O)[NH3]            49.51890
   58291                CC(O)C([NH3+])CC([O-])=O                    OC(=O)C[C@@H]([C@H](O)C)N              [O]C(=O)C[C@@H]([C@H](O)C)[NH3]            8.586451
   58612              CC([NH3+])C1(CC1)C([O-])=O                       C[C@H](C1(CC1)C(=O)O)N                 C[C@H](C1(CC1)C(=O)[O])[NH3]            13.31873
   58613              CC([NH3+])C1(CN1)C([O-])=O                             CC=C1NC1.O=C=O.N              C[C@H]([C@]1(CN1)C(=O)[O])[NH3]            34.31552
   58621               C[NH+](C)C1(CC1)C([O-])=O                           CN(C1(CC1)C(=O)O)C                      C[NH](C1(CC1)C(=O)[O])C            17.54079
   58975              CC([NH3+])C1=CC(=O)O[CH-]1                        C[C@H](C1=COC(=O)C1)N                 C[C@H](C1=COC(=O)[CH]1)[NH3]            41.38001
   59444                CC([NH3+])C1CC1C([O-])=O                 C[C@H]([C@H]1C[C@H]1C(=O)O)N           C[C@H]([C@H]1C[C@H]1C(=O)[O])[NH3]            19.22818
   59445                CC([NH3+])C1NC1C([O-])=O                 C[C@H]([C@H]1N[C@H]1C(=O)O)N           C[C@H]([C@H]1N[C@H]1C(=O)[O])[NH3]            18.40274
   59446                CC([NH3+])C1OC1C([O-])=O                 C[C@H]([C@H]1O[C@H]1C(=O)O)N           C[C@H]([C@H]1O[C@H]1C(=O)[O])[NH3]            17.29612
   59455                 C[NH+](C)C1CC1C([O-])=O                     CN([C@H]1C[C@H]1C(=O)O)C                C[NH]([C@H]1C[C@H]1C(=O)[O])C            20.13718
   59816                  CN(C)C=[NH+]CC([O-])=O                              CN(C=NCC(=O)O)C                          CN([CH]NCC(=O)[O])C            7.682579
   59823                 CC([NH3+])CC#CC([O-])=O                          C[C@H](CC#CC(=O)O)N                    C[C@H](CC#CC(=O)[O])[NH3]            10.60950
   59845                       CC(C)CC(=O)C(N)=N                            CC(CC(=O)C(=N)N)C                     CC(CC(=O)C(=[NH2])[NH])C            9.732167
   59851                       CC(C)NC(=O)C(N)=N                            CC(NC(=O)C(=N)N)C                     CC(NC(=O)C(=[NH2])[NH])C            11.54463
   59854                       CC(C)OC(=O)C(N)=N                            CC(OC(=O)C(=N)N)C                     CC(OC(=O)C(=[NH2])[NH])C            2.458108
   59857                       CC(O)CC(=O)C(N)=N                        C[C@H](CC(=O)C(=N)N)O                 C[C@H](CC(=O)C(=[NH2])[NH])O            16.25649
   59860                       CN(C)CC(=O)C(N)=N                            CN(CC(=O)C(=N)N)C                     CN(CC(=O)C(=[NH2])[NH])C            9.718808
   59932                 CC([NH3+])C[C-](C#N)C#N                          C[C@H](CC(C#N)C#N)N                    C[C@H](C[C](C#N)C#N)[NH3]            49.61042
   59958                CC(C)CC([NH3+])C([O-])=O                        N[C@@H](C(=O)O)CC(C)C                  [NH3][C@@H](C(=O)[O])CC(C)C            15.05966
   59963                CC(C)[NH2+]C(C)C([O-])=O                        C[C@@H](C(=O)O)NC(C)C                  C[C@@H](C(=O)[O])[NH2]C(C)C            19.00602
   59967                CC([NH3+])CC(C)C([O-])=O                    C[C@@H](C(=O)O)C[C@H](N)C              C[C@@H](C(=O)[O])C[C@H]([NH3])C            20.54491
   59968                CC([NH3+])CC(O)C([O-])=O                     C[C@H](C[C@H](C(=O)O)O)N               C[C@H](C[C@H](C(=O)[O])O)[NH3]            45.77503
   59971                CC(O)CC([NH3+])C([O-])=O                     C[C@H](C[C@H](C(=O)O)N)O               C[C@H](C[C@H](C(=O)[O])[NH3])O            15.10102
   59976                 C[NH+](C)CC(N)C([O-])=O                        N[C@@H](C(=O)O)CN(C)C                   N[C@@H](C(=O)[O])C[NH](C)C            15.12041
   60316                 CC([NH3+])C[N-]C(=O)C#N                          C[C@H](CNC(=O)C#N)N                    C[C@H](C[N]C(=O)C#N)[NH3]            13.11622
   60426                  CC(C)C[NH2+]CC([O-])=O                               CC(CNCC(=O)O)C                         CC(C[NH2]CC(=O)[O])C            11.45738
   60429                  CC(C)[NH2+]CCC([O-])=O                               CC(NCCC(=O)O)C                         CC([NH2]CCC(=O)[O])C            39.97819
   60432                  CC([NH3+])CCCC([O-])=O                           C[C@H](CCCC(=O)O)N                     C[C@H](CCCC(=O)[O])[NH3]            28.13069
   60433                  CC([NH3+])COCC([O-])=O                           C[C@H](COCC(=O)O)N                     C[C@H](COCC(=O)[O])[NH3]            19.03027
   60441                  CC(O)C[NH2+]CC([O-])=O                           C[C@H](CNCC(=O)O)O                     C[C@H](C[NH2]CC(=O)[O])O            38.19487
   60444                   C[NH+](C)CCCC([O-])=O                               CN(CCCC(=O)O)C                          C[NH](CCCC(=O)[O])C            49.41233
   60605                CC(C1CC1[NH3+])C([O-])=O                 C[C@H](C(=O)O)[C@H]1C[C@H]1N           C[C@H](C(=O)[O])[C@H]1C[C@H]1[NH3]            13.46006
   60612                CC(C1[NH2+]C1C)C([O-])=O                 C[C@H](C(=O)O)[C@H]1N[C@H]1C           C[C@H](C(=O)[O])[C@H]1[NH2][C@H]1C            31.65923
   60617                CC1CC1C([NH3+])C([O-])=O                 C[C@H]1C[C@H]1[C@H](C(=O)O)N           C[C@H]1C[C@H]1[C@H](C(=O)[O])[NH3]            10.80035
   60622                CC1NC1C([NH3+])C([O-])=O                 C[C@H]1N[C@H]1[C@H](C(=O)O)N           C[C@H]1N[C@H]1[C@H](C(=O)[O])[NH3]            16.33002
   60625                CC1OC1C([NH3+])C([O-])=O                 C[C@H]1O[C@H]1[C@H](C(=O)O)N           C[C@H]1O[C@H]1[C@H](C(=O)[O])[NH3]            36.33225
   60630                CN1CC1C([NH3+])C([O-])=O                     CN1C[C@H]1[C@H](C(=O)O)N               CN1C[C@H]1[C@H](C(=O)[O])[NH3]            9.277691
   60634                [NH3+]C(C1CC1O)C([O-])=O                 OC(=O)[C@H]([C@H]1C[C@H]1O)N           [O]C(=O)[C@H]([C@H]1C[C@H]1O)[NH3]            9.791030
   60635                [NH3+]C1CC1C(O)C([O-])=O                 N[C@H]1C[C@H]1[C@H](C(=O)O)O           [NH3][C@H]1C[C@H]1[C@H](C(=O)[O])O            45.25389
   60641                CC(C1CC[NH2+]1)C([O-])=O                     C[C@H](C(=O)O)[C@H]1CCN1               C[C@H](C(=O)[O])[C@H]1CC[NH2]1            17.97824
   60644                CC(C1C[NH2+]C1)C([O-])=O                      NC[C@@H]1COC(=O)[C@H]1C                   C[C@H](C(=O)[O])C1C[NH2]C1            30.98306
   60647                 CC([NH+]1CCC1)C([O-])=O                         C[C@H](C(=O)O)N1CCC1                    C[C@H](C(=O)[O])[NH]1CCC1            8.176120
   60655                [NH3+]C(C1CCC1)C([O-])=O                         N[C@H](C(=O)O)C1CCC1                   [NH3][C@H](C(=O)[O])C1CCC1            12.12551
   60656                NC(C1CC[NH2+]1)C([O-])=O                     N[C@H](C(=O)O)[C@H]1CCN1               N[C@H](C(=O)[O])[C@H]1CC[NH2]1            8.294080
   60657                [NH3+]C(C1CCO1)C([O-])=O                     N[C@H](C(=O)O)[C@H]1CCO1               [NH3][C@H](C(=O)[O])[C@H]1CCO1            15.90453
   60658                [NH3+]C(C1COC1)C([O-])=O                         N[C@H](C(=O)O)C1COC1                   [NH3][C@H](C(=O)[O])C1COC1            60.45031
   60659                OC(C1CC[NH2+]1)C([O-])=O                     O[C@H](C(=O)O)[C@H]1CCN1               O[C@H](C(=O)[O])[C@H]1CC[NH2]1            38.97197
   60664                CC([NH+]=C(C)N)C([O-])=O                        OC(=O)[C@H](N=C(N)C)C                 CC(=[NH2])N[C@@H](C(=O)[O])C            47.53467
   60665                CC([NH+]=C(N)N)C([O-])=O                        OC(=O)[C@H](N=C(N)N)C                 NC(=[NH2])N[C@@H](C(=O)[O])C            9.223288
   60715                      CC(C=O)C(=O)C(N)=N                       C[C@H](C(=O)C(=N)N)C=O                C[C@H](C(=O)C(=[NH2])[NH])C=O            4.575405
   60720                      CN(C=N)C(=O)C(N)=N                           N=CN(C(=O)C(=N)N)C                    N=CN(C(=O)C(=[NH2])[NH])C            10.54595
   60725                      CN(C=O)C(=O)C(N)=N                           CN(C(=O)C(=N)N)C=O                    CN(C(=O)C(=[NH2])[NH])C=O            10.48658
   60727                      NC(=N)C(=O)C(O)C=O                       NC(=N)C(=O)[C@H](C=O)O                [NH]C(=[NH2])C(=O)[C@H](C=O)O            9.005220
   60810               CC(N(C)C=[NH2+])C([O-])=O                   O=C1O[C@@H](N([C@@H]1C)C)N                 [NH2]=CN([C@@H](C(=O)[O])C)C            41.25578
   61290                  C[NH+](CC#C)CC([O-])=O                              C#CCN(CC(=O)O)C                         C#CC[NH](CC(=O)[O])C            10.69098
   61295                 [NH3+]C(CC#C)CC([O-])=O                         C#CC[C@@H](CC(=O)O)N                   C#CC[C@@H](CC(=O)[O])[NH3]            7.871410
   61297                 [NH3+]C(CC#N)CC([O-])=O                         N#CC[C@@H](CC(=O)O)N                   N#CC[C@@H](CC(=O)[O])[NH3]            7.901926
   61413               CC(CC(N)=[NH2+])C([O-])=O                       NC(=N)C[C@@H](C(=O)O)C                 NC(=[NH2])C[C@@H](C(=O)[O])C            21.05898
   61416               CC(CC([O-])=O)C(N)=[NH2+]                       OC(=O)C[C@@H](C(=N)N)C                 [O]C(=O)C[C@@H](C(=[NH2])N)C            23.38905
   61417               CC(NC(C)=[NH2+])C([O-])=O                        OC(=O)[C@H](N=C(N)C)C                 CC(=[NH2])N[C@@H](C(=O)[O])C            47.97193
   61420               CC(NC(N)=[NH2+])C([O-])=O                        OC(=O)[C@H](N=C(N)N)C                 NC(=[NH2])N[C@@H](C(=O)[O])C            9.411635
   61425               CC(OC(N)=[NH2+])C([O-])=O                       NC(=N)O[C@@H](C(=O)O)C                 NC(=[NH2])O[C@@H](C(=O)[O])C            17.97789
   61432               CN(CC([O-])=O)C(C)=[NH2+]                            OC(=O)CN(C(=N)C)C                      [O]C(=O)CN(C(=[NH2])C)C            13.32795
   61433               CN(CC([O-])=O)C(N)=[NH2+]                            OC(=O)CN(C(=N)N)C                      [O]C(=O)CN(C(=[NH2])N)C            14.78272
   61434               NC(=[NH2+])C(O)CC([O-])=O                       OC(=O)C[C@@H](C(=N)N)O                 [O]C(=O)C[C@@H](C(=[NH2])N)O            48.43173
   61437               NC(CC(N)=[NH2+])C([O-])=O                       NC(=N)C[C@@H](C(=O)O)N                 NC(=[NH2])C[C@@H](C(=O)[O])N            15.43283
   61439               NC(=O)CC([NH3+])C([O-])=O                        NC(=O)C[C@H](C(=O)O)N                  NC(=O)C[C@H](C(=O)[O])[NH3]            12.59176
   61441               NC(=O)C([NH3+])CC([O-])=O                       OC(=O)C[C@@H](C(=O)N)N                 [O]C(=O)C[C@@H](C(=O)N)[NH3]            9.236918
   61464                 C[NH+](CC([O-])=O)C1CC1                             CN(C1CC1)CC(=O)O                        C[NH](C1CC1)CC(=O)[O]            15.19272
   61468                [NH3+]C(CC([O-])=O)C1CC1                         N[C@H](C1CC1)CC(=O)O                   [NH3][C@H](C1CC1)CC(=O)[O]            7.812114
   61469                [NH3+]C(CC([O-])=O)C1CN1                     N[C@H]([C@H]1CN1)CC(=O)O               [NH3][C@H]([C@H]1CN1)CC(=O)[O]            10.16153
   61470                [NH3+]C(CC([O-])=O)C1CO1                     N[C@H]([C@H]1CO1)CC(=O)O               [NH3][C@H]([C@H]1CO1)CC(=O)[O]            64.59120
   61554                CC(CC1C[NH2+]1)C([O-])=O                     C[C@H](C(=O)O)C[C@H]1CN1               C[C@H](C(=O)[O])C[C@H]1C[NH2]1            21.74422
   61559                CC([NH2+]C1CC1)C([O-])=O                         C[C@H](C(=O)O)NC1CC1                   C[C@H](C(=O)[O])[NH2]C1CC1            47.51594
   61572                [NH3+]C(CC1CC1)C([O-])=O                         N[C@H](C(=O)O)CC1CC1                   [NH3][C@H](C(=O)[O])CC1CC1            14.16008
   61573                [NH3+]C(CC1CN1)C([O-])=O                     N[C@H](C(=O)O)C[C@H]1CN1               [NH3][C@H](C(=O)[O])C[C@H]1CN1            15.73329
   61574                [NH3+]C(CC1CO1)C([O-])=O                     N[C@H](C(=O)O)C[C@H]1CO1               [NH3][C@H](C(=O)[O])C[C@H]1CO1            68.82621
   61575                [NH3+]C(CN1CC1)C([O-])=O                         N[C@H](C(=O)O)CN1CC1                   [NH3][C@H](C(=O)[O])CN1CC1            14.48038
   61576                OC(CC1C[NH2+]1)C([O-])=O                     O[C@H](C(=O)O)C[C@H]1CN1               O[C@H](C(=O)[O])C[C@H]1C[NH2]1            22.73076
   61865                 CC(CC([O-])=O)NC=[NH2+]                          C[C@H](N=CN)CC(=O)O                    C[C@H](NC=[NH2])CC(=O)[O]            14.52272
   61899                 CC([NH2+]CC#C)C([O-])=O                          C[C@H](C(=O)O)NCC#C                    C[C@H](C(=O)[O])[NH2]CC#C            15.60714
   61912                 [NH3+]C(CCC#C)C([O-])=O                          N[C@H](C(=O)O)CCC#C                    [NH3][C@H](C(=O)[O])CCC#C            14.42814
   61913                 [NH3+]C(CCC#N)C([O-])=O                          N[C@H](C(=O)O)CCC#N                    [NH3][C@H](C(=O)[O])CCC#N            14.41512
   61996                 CC([NH2+]CC([O-])=O)C#C                          C[C@H](C#C)NCC(=O)O                    C[C@H](C#C)[NH2]CC(=O)[O]            37.60260
   62008                 [NH3+]C(CCC([O-])=O)C#C                          N[C@H](C#C)CCC(=O)O                    [NH3][C@H](C#C)CCC(=O)[O]            16.43183
   62024                 CC([NH2+]CC([O-])=O)C=O                          O=C[C@H](NCC(=O)O)C                    O=C[C@H]([NH2]CC(=O)[O])C            11.59268
   62029                 CN(CCC([O-])=O)C=[NH2+]                             CN([C]N)CCC(=O)O                        CN(C=[NH2])CCC(=O)[O]            19.28204
   62084                 CC(CNC=[NH2+])C([O-])=O                         C[C@H](C(=O)O)CN[C]N                    C[C@H](C(=O)[O])CNC=[NH2]            55.95016
   62093                 CC([NH2+]CC=O)C([O-])=O                         O=CCN[C@@H](C(=O)O)C                   O=CC[NH2][C@@H](C(=O)[O])C            14.87372
   62102                 NC(CNC=[NH2+])C([O-])=O                          N[C@H](C(=O)O)CN=CN                    N[C@H](C(=O)[O])CNC=[NH2]            39.16709
   62103                 [NH3+]C(CNC=O)C([O-])=O                         O=CNC[C@@H](C(=O)O)N                   O=CNC[C@@H](C(=O)[O])[NH3]            16.56706
   62104                 [NH3+]C(COC=N)C([O-])=O                     N[C@H](C(=O)O)CO[CH][NH]                    [NH3][C@H](C(=O)[O])COC=N            39.91150
   62105                 [NH3+]C(COC=O)C([O-])=O                         O=COC[C@@H](C(=O)O)N                   O=COC[C@@H](C(=O)[O])[NH3]            13.85551
   62106                 OC(CNC=[NH2+])C([O-])=O                   N[C@@H]1NC[C@@H](C(=O)O1)O                    O[C@H](C(=O)[O])CNC=[NH2]            55.77899
   63510                       CC1(O)CC1(C=O)C=O                             OC=C(CC(=O)C)C=O                        O=CC1(C=O)C[C@@]1(C)O            51.96260
   63607                       CC1(C)CN1C(=N)C#N                        [NH][C](N1CC1(C)C)C#N                            N#CC(=N)N1CC1(C)C            11.91697
   63617                       CC1(C)CN1C(=N)C=O                        O=C[C](N1CC1(C)C)[NH]                            O=CC(=N)N1CC1(C)C            62.83103
   66422               OC12C(NC1=[NH2+])[C-]2C=O                       NC(=N)[C@@]1(O)C=C1C=O                N[C]1N[C@@H]2[C@@]1(O)C2=C[O]            38.29440
   66494                      CC12C3C1C1=NC2C3O1            CC1=C[C@H]2[C@@H]1[C@H]1[N][C]1O2     C[C@]12[C@@H]3[N][C]4[C@H]1[C@H]2[C@H]3O            33.34557
   66496                      CC12C3N1C1CC3=CC21        C[C]1[N][C@H]2[C@@H]1[C@H]1[CH][C]1C2     C[C@@]12[C@H]3[CH][C]4[C@@H]1N2[C@@H]3C4            27.13985
   66502                      CC12C3C1C1=NC3C2O1              C[C@]12C=C[C@H]1O[C]1[C@H]2[N]1     C[C@]12[C@@H]3O[C]4[C@H]1[C@H]2[C@H]3[N]            23.76020
   66511                      NC12C3C1C1=NCC2N31                    N[C][C@@H]1C[N][C]2N1C=C2       N[C@@]12[C@@H]3C[N][C]4[C@H]2[C@H]1N34            34.24200
   66519                      OC12C3C1C1=CCN3C21               O[C@@]12[CH][N][C@H]2C(=C1)C=C      O[C@@]12[C@@H]3[C]4[C@H]2[C@H]1N3C[CH]4            27.14582
   66597                      CC12C3C1C1N=C2OC31             C[C@]12[N][C]1O[C@@H]1[C@H]2C=C1     C[C@]12[C]3O[C@@H]4[C@H]1[C@H]2[C@@H]4[N            23.26040
   66603                      OC12C3C1C1N=C2OC31     O[C@@]12N3[C]O[C@@H]4[C@H]2[C@H]1[C@H]34     O[C@]12[C]3O[C@@H]4[C@H]1[C@H]2[C@@H]4[N            38.30990
   66604                      OC12C3C1N1CC2=CC31      O[C@@]12[C@H]3[CH][C@H]4[C@@H]1[C]2CN34     O[C@@]12[C]3CN4[C@@H]1[C@@H]2[C@H]4[CH]3            17.73217
   66868                    OC12C3C=C4CN(C13)C24         [CH2]C1=C[CH][C@]2([C@@H]1[N][CH]2)O      O[C@]12[C@H]3[C]4[CH][C@@H]2[C@@H]1N3C4            23.00467
   67056                      CC12C3CC1(CC2=O)O3                           O=C1CC=C(C(=O)C1)C               C[C@@]12[C@H]3C[C@@]2(O3)CC1=O            46.26912
   67061                      NC12C3CC1(C3)OC2=N                      C=C1C[CH]C(=C(O1)[NH])N               N=C1O[C@]23[C@]1(N)[C@H](C2)C3            38.62851
   67062                      NC12C3CC1(C3)OC2=O                       [O][C][C](C1CC(=O)C1)N               O=C1O[C@]23[C@]1(N)[C@H](C2)C3            48.70128
   67239              OC12C3[NH2+]C1[C-](C=O)C23               N[C@H]1[C@@H]2[C@@]1(O)C=C2C=O      [O]C=C1[C@H]2[NH2][C@H]3[C@@H]1[C@@]23O            42.39733
   67720                      CC12C=C3CN4C1C2C34              CC1=CC(=C)[C@H]2[C@@H]1[CH][N]2      C[C@]12[CH][C]3[C@H]4[C@@H]2[C@@H]1N4C3            34.52397
   67724                      OC12C=C3CN4C1C2C34         [CH2]C1=C[C]([C@@H]2[C@H]1[N][CH]2)O      O[C@]12[CH][C]3[C@H]4[C@@H]2[C@@H]1N4C3            40.22108
   68731                      NC12CC1(C#N)C1OC21                             NC1=COC=C(C1)C#N           N[C@]12C[C@@]2([C@@H]2[C@H]1O2)C#N            34.62959
   68732                      NC12CC1(C#N)N1CC21                             NC1=CCN=C(C1)C#N                N[C@]12C[C@@]2(N2[C@H]1C2)C#N            36.02875
   70954                    CC12CC3(CC(=O)C13)O2                           O=C1CC(=CC(=O)C1)C            O=C1C[C@@]23[C@@H]1[C@@](C2)(O3)C            32.26663
   71536                        NC12CC3C1NC23C#N                  N#C[C]1N[C@H]2[C@@H]1C[C]2N            N[C@@]12C[C@H]3[C@@H]1N[C@@]23C#N            14.69173
   72314                        NC12CN=C3NC1C23N                  NC1=C(N)[C@@H]2[C]([N]C1)N2            N[C@]12[C]3[N]C[C@@]2([C@@H]1N3)N            45.77593
   72315                        NC12CN=C3NC1C23O                  NC1=C(O)[C@@H]2[C]([N]C1)N2             N[C@@]12C[N][C]3[C@]2([C@H]1N3)O            31.75150
   72317                        NC12CN=C3OC1C23O                 N[C]1C[N][C]2[C@@]1(O)[CH]O2             N[C@@]12C[N][C]3[C@]2([C@H]1O3)O            38.98038
   72319                        OC12CN=C3NC1C23O                           OC1=CN[C][N]C[C]1O            O[C@]12[C]3[N]C[C@@]2([C@@H]1N3)O            41.50881
   72638                CC12[NH2+]CC1(O)[C-]2C=O                         O=CC1=C([C@]1(O)CN)C               [O]C=C1[C@]2([C@]1(O)C[NH2]2)C            31.42778
   75053              NC1=[NH+][CH-]C(=O)C(=N)N1                     [NH][C]1N[C](N)N[CH]C1=O                     N[C@@H]1NC(=N)C(=CN1)[O]            57.10839
   75644                      CC1C(=O)C2C3CC12O3                        C[C@@H]1C(=O)CC=CC1=O       O=C1[C@H](C)[C@@]23[C@@H]1[C@@H](C2)O3            39.06896
   75649                      OC1C(=O)C2C3CC12O3                        O[C@@H]1C(=O)CC=CC1=O       O=C1[C@H](O)[C@@]23[C@@H]1[C@@H](C2)O3            48.08934
   76081               [NH3+]C1C(C#C)C1C([O-])=O                C#C[C@H]1[C@H]([C@H]1N)C(=O)O          C#C[C@H]1[C@H]([C@H]1[NH3])C(=O)[O]            13.31961
   76083               [NH3+]C1C(C#N)C1C([O-])=O                N#C[C@H]1[C@H]([C@H]1N)C(=O)O          N#C[C@H]1[C@H]([C@H]1[NH3])C(=O)[O]            36.49554
   76133              CC1(C)C([NH3+])C1C([O-])=O                   N[C@H]1[C@H](C1(C)C)C(=O)O             [NH3][C@H]1[C@H](C1(C)C)C(=O)[O]            9.230248
   76137              CC1(O)C([NH3+])C1C([O-])=O             OC(=O)[C@@H]1[C@@H]([C@@]1(C)O)N       [O]C(=O)[C@@H]1[C@@H]([C@@]1(C)O)[NH3]            9.916560
   76377              CC1C(C)C1([NH3+])C([O-])=O             C[C@@H]1[C@@H]([C@@]1(N)C(=O)O)C       C[C@@H]1[C@@H]([C@@]1([NH3])C(=O)[O])C            14.19298
   76381              CC1C([NH3+])C1(N)C([O-])=O             OC(=O)[C@@]1(N)[C@@H]([C@@H]1C)N       [O]C(=O)[C@@]1(N)[C@@H]([C@@H]1C)[NH3]            10.27108
   76382              CC1C([NH3+])C1(O)C([O-])=O             OC(=O)[C@@]1(O)[C@@H]([C@@H]1C)N       [O]C(=O)[C@@]1(O)[C@@H]([C@@H]1C)[NH3]            45.09249
   76385              CC1C(O)C1([NH3+])C([O-])=O             OC(=O)[C@@]1(N)[C@@H]([C@@H]1C)O       [O]C(=O)[C@@]1([NH3])[C@@H]([C@@H]1C)O            11.39843
   76392              [NH3+]C1(C(O)C1O)C([O-])=O                OC(=O)[C@]1(N)[C@H]([C@H]1O)O          [O]C(=O)[C@]1([NH3])[C@H]([C@H]1O)O            24.22144
   76396              NC1(C([NH3+])C1O)C([O-])=O             OC(=O)[C@@]1(N)[C@@H]([C@@H]1N)O       [O]C(=O)[C@@]1(N)[C@@H]([C@@H]1[NH3])O            11.28881
   76597                       CC1C(C)N1C(=N)C#N                [NH][C](N1[C@H]([C@H]1C)C)C#N                  C[C@@H]1[C@@H](N1C(=N)C#N)C            4.937119
   76607                       CC1C(C)N1C(=N)C=O                O=C[C](N1[C@H]([C@H]1C)C)[NH]                    O=CC(=N)N1[C@H]([C@H]1C)C            19.70410
   76662                CC1C([NH3+])C1CC([O-])=O              OC(=O)C[C@@H]1[C@@H]([C@@H]1C)N        [O]C(=O)C[C@@H]1[C@@H]([C@@H]1C)[NH3]            48.99082
   76672                NC1C([NH3+])C1CC([O-])=O              N[C@@H]1[C@@H]([C@@H]1CC(=O)O)N           N[C@H]1[C@H]([C@H]1CC(=O)[O])[NH3]            50.87370
   76673                [NH3+]C1C(O)C1CC([O-])=O              OC(=O)C[C@@H]1[C@@H]([C@@H]1N)O        [O]C(=O)C[C@@H]1[C@@H]([C@@H]1[NH3])O            52.52255
   76962               CC1C(N1C=[NH2+])C([O-])=O              [NH][CH]N1[C@H]([C@@H]1C)C(=O)O               N[CH]N1[C@H]([C@@H]1C)C(=O)[O]            36.32167
   77133               CC1C(NC1=[NH2+])C([O-])=O                N[C]1[N][C@H]([C@@H]1C)C(=O)O                N[C]1N[C@H]([C@@H]1C)C(=O)[O]            16.16279
   77151               [NH3+]C1C(NC1=O)C([O-])=O                   OC(=O)[C@@H]1NC(=O)[C@H]1N             [O]C(=O)[C@@H]1NC(=O)[C@H]1[NH3]            8.897511
   77460                      OC1C2(O)CC(=O)C12O                     O[C]1CC(=O)[C]([C@H]1O)O                 O=C1C[C@]2([C@]1(O)[C@H]2O)O            24.33178
   77639                        NC12CNC1(C#N)C2O                  N[C@@]12CN[C@]2([C@H]1O)C#N                  N[C@]12CN[C@@]2([C@H]1O)C#N            15.05992
   79693                        CN1C2C3CC3C1C2=O         CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2C1     [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H            15.01533
   79694                        CN1C2C3NC3C1C2=O         CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2N1     [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H            7.873769
   79695                        CN1C2C3OC3C1C2=O         CN1[C@@H]2C(=O)[C@H]1[C@H]1[C@@H]2O1     [O][C@]12[C@H]3[N@@]2([C@@H]1[C@H]1[C@@H            35.01297
   80208               [NH3+]C1C2[N-]C(=O)C12C#N                        O=C=N[C@@H]1C=C1C#N.N        N#C[C@@]12C(=O)[N][C@@H]1[C@@H]2[NH3]            45.47407
   80588              CC1C2[NH2+]C(C12)C([O-])=O            OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2C      [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2C            12.50496
   80596              NC1C2[NH2+]C(C12)C([O-])=O            OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2N      [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2N            12.32107
   80598              OC1C2[NH2+]C(C12)C([O-])=O            OC(=O)[C@H]1N[C@H]2[C@@H]1[C@H]2O      [O]C(=O)[C@H]1[NH2][C@H]2[C@@H]1[C@H]2O            26.68844
   81061              [NH3+]C1C2CC1(C2)C([O-])=O               N[C@H]1[C@@H]2C[C@]1(C2)C(=O)O         [NH3][C@H]1[C@@H]2C[C@]1(C2)C(=O)[O]            9.556499
   81062              [NH3+]C1C2CC1(N2)C([O-])=O               N[C@H]1[C@H]2C[C@@]1(N2)C(=O)O         [NH3][C@H]1[C@H]2C[C@@]1(N2)C(=O)[O]            15.30503
   81063              [NH3+]C1C2CC1(O2)C([O-])=O               N[C@H]1[C@H]2C[C@@]1(O2)C(=O)O         [NH3][C@H]1[C@H]2C[C@@]1(O2)C(=O)[O]            14.46396
   81201                      CC1C2OC11CC(=O)C21                         C[C@H]1C=CC(=O)CC1=O          O=C1C[C@]23[C@@H]1[C@H](O2)[C@@H]3C            48.14018
   82087                [NH3+]C1C2CC2C1C([O-])=O         OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1C2     [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1            10.29903
   82088                [NH3+]C1C2CN2C1C([O-])=O            N[C@@H]1[C@@H](N2[C@@H]1C2)C(=O)O      [NH3][C@@H]1[C@@H](N2[C@@H]1C2)C(=O)[O]            10.86178
   82089                [NH3+]C1C2NC2C1C([O-])=O         OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1N2     [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1            10.96707
   82090                [NH3+]C1C2OC2C1C([O-])=O         OC(=O)[C@H]1[C@@H](N)[C@@H]2[C@H]1O2     [O]C(=O)[C@H]1[C@@H]([NH3])[C@@H]2[C@H]1            48.80337
   83398                CC1C2C[NH2+]C12C([O-])=O               OC(=O)[C@@]12NC[C@@H]1[C@@H]2C         [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2C            20.04036
   83412                NC1C2C[NH2+]C12C([O-])=O               OC(=O)[C@@]12NC[C@@H]1[C@@H]2N         [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2N            6.865684
   83413                [NH3+]C1C2COC12C([O-])=O               OC(=O)[C@@]12OC[C@@H]1[C@@H]2N         [O]C(=O)[C@@]12OC[C@@H]1[C@@H]2[NH3]            15.26237
   83416                OC1C2C[NH2+]C12C([O-])=O               OC(=O)[C@@]12NC[C@@H]1[C@@H]2O         [O]C(=O)[C@@]12[NH2]C[C@@H]1[C@@H]2O            11.02524
   84331                [NH3+][C-]1C=CC(=O)OC1=N                               Nc1oc(=O)ccc1N                       [NH3][C]1C=CC(=O)OC1=N            8.355280
   84797                  CC1[NH+]=CNC1C([O-])=O                  C[C@H]1N[CH][N][C@H]1C(=O)O                  C[C@H]1N[CH]N[C@H]1C(=O)[O]            17.25575
   84802                 [NH3+]C1C=CCC1C([O-])=O                    OC(=O)[C@@H]1CC=C[C@@H]1N              [O]C(=O)[C@@H]1CC=C[C@@H]1[NH3]            12.03542
   85155                       CC1CC(=O)N1C(N)=N                        C[C@H]1CC(=O)N1C(=N)N                 C[C@H]1CC(=O)N1C(=[NH2])[NH]            13.79298
   85772                       CC1CN(C(N)=N)C1=O                        C[C@H]1CN(C1=O)C(=N)N                 C[C@H]1CN(C1=O)C(=[NH2])[NH]            2.298749
   85780               CN1CC(C([O-])=O)C1=[NH2+]                          CN1C[CH][C]1N.O=C=O                     CN1C[C@H]([C]1N)C(=O)[O]            20.20410
   85781                       NC(=N)N1CC(O)C1=O                        NC(=N)N1C[C@H](C1=O)O                 [NH]C(=[NH2])N1C[C@H](C1=O)O            2.411079
   85785                       NC1CN(C(N)=N)C1=O                       NC(=N)N1C[C@@H](C1=O)N                [NH]C(=[NH2])N1C[C@@H](C1=O)N            2.432465
   85956              CC1CC(C)([NH2+]1)C([O-])=O                  C[C@@]1(C[C@@H](N1)C)C(=O)O            C[C@@]1(C[C@@H]([NH2]1)C)C(=O)[O]            14.75280
   85959              CC1CC([NH3+])(C1)C([O-])=O                  C[C@@H]1C[C@@](C1)(N)C(=O)O            C[C@@H]1C[C@@](C1)([NH3])C(=O)[O]            7.963166
   85964              CN1CC([NH3+])(C1)C([O-])=O                           CN1CC(C1)(N)C(=O)O                     CN1CC(C1)([NH3])C(=O)[O]            7.658812
   85968              [NH3+]C1(CC(O)C1)C([O-])=O                  O[C@@H]1C[C@@](C1)(N)C(=O)O            O[C@@H]1C[C@@](C1)([NH3])C(=O)[O]            14.81777
   85969              [NH3+]C1CC(O)(C1)C([O-])=O                  N[C@@H]1C[C@@](C1)(O)C(=O)O            [NH3][C@@H]1C[C@@](C1)(O)C(=O)[O]            40.46094
   86320                CC1CC([NH3+])C1C([O-])=O                 C[C@H]1C[C@H]([C@H]1C(=O)O)N           C[C@H]1C[C@H]([C@H]1C(=O)[O])[NH3]            11.16898
   86325                 CC1C[NH+](C)C1C([O-])=O                     C[C@H]1CN([C@H]1C(=O)O)C                C[C@H]1C[NH]([C@H]1C(=O)[O])C            34.69743
   86326                CC1[NH2+]C(C)C1C([O-])=O              C[C@@H]1N[C@@H]([C@@H]1C(=O)O)C        C[C@@H]1[NH2][C@@H]([C@@H]1C(=O)[O])C            32.22384
   86329                CN1CC([NH3+])C1C([O-])=O                     CN1C[C@H]([C@H]1C(=O)O)N               CN1C[C@H]([C@H]1C(=O)[O])[NH3]            9.530079
   86333                [NH3+]C1CC(O)C1C([O-])=O                 N[C@H]1C[C@H]([C@H]1C(=O)O)O           [NH3][C@H]1C[C@H]([C@H]1C(=O)[O])O            18.31922
   86564                CC1C([NH3+])CC1C([O-])=O                 N[C@H]1C[C@H]([C@H]1C)C(=O)O           [NH3][C@H]1C[C@H]([C@H]1C)C(=O)[O]            33.62690
   86571                CC1CC(C1[NH3+])C([O-])=O                C[C@H]1C[C@@H]([C@H]1N)C(=O)O          C[C@H]1C[C@@H]([C@H]1[NH3])C(=O)[O]            14.53218
   86574                 CC1CC([NH+]1C)C([O-])=O                    CN1[C@H](C[C@@H]1C)C(=O)O               C[NH]1[C@H](C[C@@H]1C)C(=O)[O]            10.37922
   86577                CC1[NH2+]C(C1C)C([O-])=O                C[C@H]1N[C@@H]([C@H]1C)C(=O)O          C[C@H]1[NH2][C@@H]([C@H]1C)C(=O)[O]            13.89941
   86578                CC1[NH2+]C(C1N)C([O-])=O                C[C@H]1N[C@@H]([C@H]1N)C(=O)O          C[C@H]1[NH2][C@@H]([C@H]1N)C(=O)[O]            14.49392
   86580                CC1[NH2+]C(C1O)C([O-])=O                C[C@H]1N[C@@H]([C@H]1O)C(=O)O          C[C@H]1[NH2][C@@H]([C@H]1O)C(=O)[O]            13.81383
   86583                CC1OC(C1[NH3+])C([O-])=O               OC(=O)[C@H]1O[C@@H]([C@@H]1N)C         [O]C(=O)[C@H]1O[C@@H]([C@@H]1[NH3])C            8.136393
   86587                [NH3+]C1C(O)CC1C([O-])=O                 O[C@H]1C[C@H]([C@H]1N)C(=O)O           O[C@H]1C[C@H]([C@H]1[NH3])C(=O)[O]            36.61215
   86736               CC1[NH2+]C(C=C1)C([O-])=O                   C[C@H]1N[C@@H](C=C1)C(=O)O             C[C@H]1[NH2][C@@H](C=C1)C(=O)[O]            9.119363
   86742               [NH3+]C1CC(C=C1)C([O-])=O                            C1C=CC=C1.O=C=O.N             [NH3][C@H]1C[C@@H](C=C1)C(=O)[O]            37.35339
   86814                CC1CC(CC([O-])=O)[NH2+]1                     C[C@H]1C[C@H](N1)CC(=O)O               C[C@H]1C[C@H]([NH2]1)CC(=O)[O]            51.96186
   86817                 CC1C[NH+](CC([O-])=O)C1                             CC1CN(C1)CC(=O)O                        CC1C[NH](C1)CC(=O)[O]            8.339356
   86822                 C[NH+]1CC(CC([O-])=O)C1                          CNC[C@@H]1COC(=O)C1                        C[NH]1CC(C1)CC(=O)[O]            36.89523
   86827                [NH3+]C1CC(CC([O-])=O)C1                   N[C@@H]1C[C@@H](C1)CC(=O)O             [NH3][C@@H]1C[C@@H](C1)CC(=O)[O]            39.48219
   86828                [NH3+]C1CN(CC([O-])=O)C1                             NC1CN(C1)CC(=O)O                       [NH3]C1CN(C1)CC(=O)[O]            24.92894
   86850                 [NH3+]C1CC([N-]C1=O)C#N                N#C[C@H]1C[C@@H]([C]([N]1)O)N               [NH3][C@H]1C[C@@H]([N]C1=O)C#N            7.408539
   87024                       CC1OC1(C#C)C(N)=N                     C[C@H]1O[C@]1(C#C)C(=N)N              C[C@H]1O[C@]1(C#C)C(=[NH2])[NH]            11.87865
   87027                       CC1OC1(C#N)C(N)=N                     C[C@H]1O[C@]1(C#N)C(=N)N              C[C@H]1O[C@]1(C#N)C(=[NH2])[NH]            14.30555
   87037               [NH3+]C1CC1(C#N)C([O-])=O                        N#C[C]1[CH]C1.O=C=O.N               [NH3][C@H]1C[C@]1(C#N)C(=O)[O]            19.64889
   87178                CC1(CC([O-])=O)CC1[NH3+]                     C[C@@]1(CC(=O)O)C[C@H]1N               C[C@@]1(CC(=O)[O])C[C@H]1[NH3]            11.07426
   87187                CC1CC1([NH3+])CC([O-])=O                      C[C@H]1C[C@]1(N)CC(=O)O                C[C@H]1C[C@]1([NH3])CC(=O)[O]            11.84863
   87192                CC1[NH2+]C1(C)CC([O-])=O                     C[C@]1(CC(=O)O)N[C@@H]1C               C[C@]1(CC(=O)[O])[NH2][C@@H]1C            40.72660
   87198                [NH3+]C1(CC([O-])=O)CC1O                      OC(=O)C[C@]1(N)C[C@H]1O                [O]C(=O)C[C@]1([NH3])C[C@H]1O            10.64133
   87199                NC1CC1([NH3+])CC([O-])=O                     N[C@]1(CC(=O)O)C[C@@H]1N               [NH3][C@]1(CC(=O)[O])C[C@@H]1N            41.06729
   87200                [NH3+]C1CC1(O)CC([O-])=O                      N[C@H]1C[C@]1(O)CC(=O)O                [NH3][C@H]1C[C@]1(O)CC(=O)[O]            54.67435
   88225                 [NH3+]C1CC1C#CC([O-])=O                      N[C@H]1C[C@H]1C#CC(=O)O                [NH3][C@H]1C[C@H]1C#CC(=O)[O]            21.72976
   88258                       CC1CC1C(=O)C(N)=N                    C[C@H]1C[C@H]1C(=O)C(=N)N             C[C@H]1C[C@H]1C(=O)C(=[NH2])[NH]            10.82003
   88260                       CC1CN1C(=N)C(C)=O                   CC(=O)[C](N1C[C@@H]1C)[NH]                        C[C@H]1CN1C(=N)C(=O)C            17.38844
   88261                       CC1CN1C(=N)C(N)=O                    C[C@H]1CN1[C](C(=O)N)[NH]                        C[C@H]1CN1C(=N)C(=O)N            10.90669
   88263                       CC1CN1C(=O)C(N)=N                        C[C@H]1CN1C(=O)C(=N)N                 C[C@H]1CN1C(=O)C(=[NH2])[NH]            8.835031
   88266                       CC1NC1C(=O)C(N)=N                    C[C@H]1N[C@H]1C(=O)C(=N)N             C[C@H]1N[C@H]1C(=O)C(=[NH2])[NH]            10.69144
   88269                       CC1OC1C(=O)C(N)=N                    C[C@H]1O[C@H]1C(=O)C(=N)N             C[C@H]1O[C@H]1C(=O)C(=[NH2])[NH]            9.386604
   88272                       CN1CC1C(=O)C(N)=N                        CN1C[C@H]1C(=O)C(=N)N                 CN1C[C@H]1C(=O)C(=[NH2])[NH]            12.56943
   88274                       NC(=N)C(=O)C1CC1O                    NC(=N)C(=O)[C@H]1C[C@H]1O             [NH]C(=[NH2])C(=O)[C@H]1C[C@H]1O            27.34319
   88322                         CC1CN1C(=O)OC=N                     C[C@H]1CN1C(=O)O[CH][NH]                          C[C@H]1CN1C(=O)OC=N            11.57120
   88359                 [NH3+]C1CC1[C-](C#N)C#N                      N[C@H]1C[C@H]1C(C#N)C#N                [NH3][C@H]1C[C@H]1[C](C#N)C#N            46.16406
   88571                          CC1CN1C1=NCCO1                           C[C@H]1CN1C1=NCCO1                        C[C@H]1CN1[C]1[N]CCO1            12.19651
   88924                 [NH3+]C1CC1[N-]C(=O)C#N                      N[C@H]1C[C@H]1NC(=O)C#N                [NH3][C@H]1C[C@H]1[N]C(=O)C#N            57.14644
   89020                  CC1CC1[NH2+]CC([O-])=O                       C[C@H]1C[C@H]1NCC(=O)O                 C[C@H]1C[C@H]1[NH2]CC(=O)[O]            41.71994
   89025                  CC1[NH2+]C1CCC([O-])=O                       C[C@H]1N[C@H]1CCC(=O)O                 C[C@H]1[NH2][C@H]1CCC(=O)[O]            58.89962
   89046                  [NH3+]C1CC1CCC([O-])=O                       N[C@H]1C[C@H]1CCC(=O)O                 [NH3][C@H]1C[C@H]1CCC(=O)[O]            54.14517
   89047                  NC1CC1[NH2+]CC([O-])=O                       N[C@H]1C[C@H]1NCC(=O)O                 N[C@H]1C[C@H]1[NH2]CC(=O)[O]            13.17496
   89048                  [NH3+]C1CC1OCC([O-])=O                       N[C@H]1C[C@H]1OCC(=O)O                 [NH3][C@H]1C[C@H]1OCC(=O)[O]            18.91312
   89049                  OC1CC1[NH2+]CC([O-])=O                     OC(=O)CN[C@@H]1C[C@@H]1O               [O]C(=O)C[NH2][C@@H]1C[C@@H]1O            15.52909
   89618              CC1[NH2+]C2(CC12)C([O-])=O               C[C@H]1N[C@@]2([C@H]1C2)C(=O)O         C[C@H]1[NH2][C@@]2([C@H]1C2)C(=O)[O]            14.14628
   89627              [NH3+]C1CC2(NC12)C([O-])=O               N[C@H]1C[C@@]2([C@H]1N2)C(=O)O         [NH3][C@H]1C[C@@]2([C@H]1N2)C(=O)[O]            9.127421
   90040                     CC12CC3(CC(O)C13)O2                       O=C1CC(=C[C@@H](C1)O)C        O[C@@H]1C[C@@]23[C@@H]1[C@@](C2)(O3)C            46.24968
   90051                      CC1CC23CC(N12)C3=O                C[C@H]1C[C@]23N1[C@H](C2)C3=O     C[C@H]1C[C@@]23[N@]41[C@@H]([C@]24[O])C3            8.525135
   90287               [NH3+]C1CC2=CC(=O)O[C-]12                          O=C1C=C2C(=CC2)O1.N            O=C1[CH][C]2[C](O1)[C@H](C2)[NH3]            45.47433
   90503                CC1[NH2+]C2[C-](C=O)C12O                    C[C@H]([C@@]1(O)C=C1C=O)N          C[C@H]1[NH2][C@@H]2[C@@]1(O)C2=C[O]            43.01680
   90686                CC1[NH2+]C2C1C2C([O-])=O            C[C@H]1N[C@H]2[C@@H]1[C@H]2C(=O)O      C[C@H]1[NH2][C@H]2[C@@H]1[C@H]2C(=O)[O]            11.36657
   90689                 C[NH+]1CC2C1C2C([O-])=O                CN1C[C@H]2[C@@H]1[C@H]2C(=O)O           C[NH]1C[C@H]2[C@@H]1[C@H]2C(=O)[O]            28.34917
   91258                C[NH+]1C[C-]2OC(=O)C=C12                   C[NH]1CC(=O)[C]1[CH][C][O]                 O=C1O[C]2[C]([CH]1)[NH](C2)C            50.45463
   91259               [NH3+]C1C[C-]2OC(=O)C=C12                        [O][C]C=C1[CH]CC1=O.N            O=C1O[C]2[C]([CH]1)[C@H](C2)[NH3]            60.41765
   91524                 C[NH+]1CC2CC12C([O-])=O                   CN1C[C@@H]2[C@]1(C2)C(=O)O              C[NH]1C[C@@H]2[C@]1(C2)C(=O)[O]            16.14939
   91529                [NH3+]C1CC2CC12C([O-])=O               N[C@H]1C[C@@H]2[C@]1(C2)C(=O)O         [NH3][C@H]1C[C@@H]2[C@]1(C2)C(=O)[O]            15.28611
   91530                [NH3+]C1CC2NC12C([O-])=O               N[C@H]1C[C@@H]2[C@]1(N2)C(=O)O         [NH3][C@H]1C[C@@H]2[C@]1(N2)C(=O)[O]            12.38829
   91531                [NH3+]C1CC2OC12C([O-])=O               N[C@H]1C[C@@H]2[C@]1(O2)C(=O)O         [NH3][C@H]1C[C@@H]2[C@]1(O2)C(=O)[O]            12.49728
   91532                [NH3+]C1CN2CC12C([O-])=O                    N[C@H]1CN2[C@]1(C2)C(=O)O              [NH3][C@H]1CN2[C@]1(C2)C(=O)[O]            15.06633
   92762               [NH3+]C1CC=C(C1)C([O-])=O                       N[C@@H]1CC(=CC1)C(=O)O                 [NH3][C@@H]1CC(=CC1)C(=O)[O]            17.53409
   92968                  CC1NC=[NH+]C1C([O-])=O                  C[C@H]1N[CH][N][C@H]1C(=O)O                  C[C@H]1N[CH]N[C@H]1C(=O)[O]            17.27304
   92972                  C[NH+]1CC=CC1C([O-])=O                          CN1CC=C[C@H]1C(=O)O                     C[NH]1CC=C[C@H]1C(=O)[O]            9.472313
   92974                 [NH3+]C1CC=CC1C([O-])=O                      N[C@H]1CC=C[C@H]1C(=O)O                [NH3][C@H]1CC=C[C@H]1C(=O)[O]            14.03521
   93324                 [NH3+]C1C[N-]C(=O)C1C#N                               N#CC=CCN=C=O.N                [NH3][C@H]1C[N]C(=O)[C@H]1C#N            52.04098
   93574               [NH3+]C1CCC(=C1)C([O-])=O                        N[C@H]1CCC(=C1)C(=O)O                  [NH3][C@H]1CCC(=C1)C(=O)[O]            29.95211
   93919                CC1CC(C[NH2+]1)C([O-])=O                    C[C@@H]1NC[C@H](C1)C(=O)O              C[C@@H]1[NH2]C[C@H](C1)C(=O)[O]            13.96538
   93924                CC1CCC([NH2+]1)C([O-])=O                    C[C@H]1CC[C@@H](N1)C(=O)O              C[C@H]1CC[C@@H]([NH2]1)C(=O)[O]            15.30190
   93929                CC1C[NH2+]C(C1)C([O-])=O                    C[C@@H]1C[C@H](NC1)C(=O)O              C[C@@H]1C[C@H]([NH2]C1)C(=O)[O]            25.49403
   93933                        CC1COC(O1)C(N)=N                    C[C@H]1CO[C@@H](O1)C(=N)N             C[C@H]1CO[C@@H](O1)C(=[NH2])[NH]            15.39424
   93937                 C[NH+]1CCC(C1)C([O-])=O                        CN1CC[C@@H](C1)C(=O)O                   C[NH]1CC[C@@H](C1)C(=O)[O]            24.20580
   93943                OC1C[NH2+]C(C1)C([O-])=O                    O[C@H]1CN[C@@H](C1)C(=O)O              O[C@H]1C[NH2][C@@H](C1)C(=O)[O]            25.11359
   94159                CC1(CCC1[NH3+])C([O-])=O                      C[C@]1(CC[C@H]1N)C(=O)O                C[C@]1(CC[C@H]1[NH3])C(=O)[O]            15.40448
   94161                CC1([NH2+]CC1N)C([O-])=O                      C[C@]1(NC[C@H]1N)C(=O)O                C[C@]1([NH2]C[C@H]1N)C(=O)[O]            9.266187
   94162                CC1([NH2+]CC1O)C([O-])=O                    O[C@@H]1CN[C@@]1(C)C(=O)O              O[C@@H]1C[NH2][C@@]1(C)C(=O)[O]            8.222504
   94163                CC1(OCC1[NH3+])C([O-])=O                      C[C@]1(OC[C@H]1N)C(=O)O                C[C@]1(OC[C@H]1[NH3])C(=O)[O]            8.841790
   94167                CC1CCC1([NH3+])C([O-])=O                      C[C@H]1CC[C@]1(N)C(=O)O                C[C@H]1CC[C@]1([NH3])C(=O)[O]            8.890483
   94170                CC1C[NH2+]C1(C)C([O-])=O                    C[C@@]1(NC[C@@H]1C)C(=O)O              C[C@@]1([NH2]C[C@@H]1C)C(=O)[O]            15.20454
   94173                CC1[NH2+]CC1(C)C([O-])=O                    C[C@@]1(CN[C@@H]1C)C(=O)O              C[C@@]1(C[NH2][C@@H]1C)C(=O)[O]            15.29177
   94174                CC1[NH2+]CC1(N)C([O-])=O                      C[C@H]1NC[C@]1(N)C(=O)O                C[C@H]1[NH2]C[C@]1(N)C(=O)[O]            19.25440
   94175                CC1[NH2+]CC1(O)C([O-])=O                      C[C@H]1NC[C@]1(O)C(=O)O                C[C@H]1[NH2]C[C@]1(O)C(=O)[O]            11.18568
   94179                CC1OCC1([NH3+])C([O-])=O                      C[C@H]1OC[C@]1(N)C(=O)O                C[C@H]1OC[C@]1([NH3])C(=O)[O]            9.168833
   94184                [NH3+]C1(CCC1O)C([O-])=O                    O[C@@H]1CC[C@@]1(N)C(=O)O              O[C@@H]1CC[C@@]1([NH3])C(=O)[O]            11.14085
   94185                NC1(CCC1[NH3+])C([O-])=O                      N[C@]1(CC[C@H]1N)C(=O)O                N[C@]1(CC[C@H]1[NH3])C(=O)[O]            8.888147
   94186                [NH3+]C1CCC1(O)C([O-])=O                      N[C@H]1CC[C@]1(O)C(=O)O                [NH3][C@H]1CC[C@]1(O)C(=O)[O]            43.66318
   94588                   CC1CC[NH+]1CC([O-])=O                           C[C@H]1CCN1CC(=O)O                      C[C@H]1CC[NH]1CC(=O)[O]            36.88032
   94589                  CC1C[NH2+]C1CC([O-])=O                       C[C@H]1CN[C@H]1CC(=O)O                 C[C@H]1C[NH2][C@H]1CC(=O)[O]            10.55616
   94592                  CC1[NH2+]CC1CC([O-])=O                    O=C1OC[C@@H](C1)[C@H](N)C                 C[C@H]1[NH2]C[C@H]1CC(=O)[O]            40.29076
   94599                   C[NH+]1CCC1CC([O-])=O                           CN1CC[C@H]1CC(=O)O                      C[NH]1CC[C@H]1CC(=O)[O]            11.73557
   94605                  NC1C[NH2+]C1CC([O-])=O                       N[C@H]1CN[C@H]1CC(=O)O                 N[C@H]1C[NH2][C@H]1CC(=O)[O]            11.31327
   94606                  [NH3+]C1COC1CC([O-])=O                         [NH3][CH]COC=C.O=C=O                 [NH3][C@H]1CO[C@H]1CC(=O)[O]            45.66435
   94607                  OC1C[NH2+]C1CC([O-])=O                     OC(=O)C[C@@H]1NC[C@@H]1O               [O]C(=O)C[C@@H]1[NH2]C[C@@H]1O            10.29111
   95445                 [NH3+]C1CCC=C1C([O-])=O                          N[C@H]1CCC=C1C(=O)O                    [NH3][C@H]1CCC=C1C(=O)[O]            6.154488
   95446                 [NH3+]C1CNC=C1C([O-])=O                          N[C@H]1CNC=C1C(=O)O                    [NH3][C@H]1CNC=C1C(=O)[O]            16.60842
   95978                  CC1CC[NH2+]C1C([O-])=O                       C[C@H]1CCN[C@H]1C(=O)O                 C[C@H]1CC[NH2][C@H]1C(=O)[O]            17.87518
   95981                  CC1C[NH2+]CC1C([O-])=O                       C[C@H]1CNC[C@H]1C(=O)O                 C[C@H]1C[NH2]C[C@H]1C(=O)[O]            15.05427
   95984                  CC1[NH2+]CCC1C([O-])=O                       C[C@H]1NCC[C@H]1C(=O)O                 C[C@H]1[NH2]CC[C@H]1C(=O)[O]            18.16609
   95989                   C[NH+]1CCCC1C([O-])=O                           CN1CCC[C@H]1C(=O)O                      C[NH]1CCC[C@H]1C(=O)[O]            17.60785
   95993                  [NH3+]C1CCCC1C([O-])=O                       N[C@H]1CCC[C@H]1C(=O)O                 [NH3][C@H]1CCC[C@H]1C(=O)[O]            15.76780
   95994                  [NH3+]C1CCOC1C([O-])=O                       N[C@H]1CCO[C@H]1C(=O)O                 [NH3][C@H]1CCO[C@H]1C(=O)[O]            12.53744
   95995                  [NH3+]C1COCC1C([O-])=O                       N[C@H]1COC[C@H]1C(=O)O                 [NH3][C@H]1COC[C@H]1C(=O)[O]            56.44393
   95996                  OC1CC[NH2+]C1C([O-])=O                       O[C@H]1CCN[C@H]1C(=O)O                 O[C@H]1CC[NH2][C@H]1C(=O)[O]            23.29348
   95997                  OC1C[NH2+]CC1C([O-])=O                       O[C@H]1CNC[C@H]1C(=O)O                 O[C@H]1C[NH2]C[C@H]1C(=O)[O]            17.37646
   96616                      CN=C(N)C(=O)C(N)=N                           CN=C(C(=O)C(=N)N)N                    CN=C(C(=O)C(=[NH2])[NH])N            50.74155
   96637                C[NH+]=C(N)C(C)C([O-])=O                       C[CH]C(=[NH2])NC.O=C=O                 C[C@@H](C(=O)[O])C(=[NH2])NC            35.31168
   96638                C[NH+]=C(N)C(N)C([O-])=O                       N[CH]C(=[NH2])NC.O=C=O                  CNC(=[NH2])[C@H](C(=O)[O])N            20.98868
   96674                  C[NH+]=C(C)NCC([O-])=O                              CC(=NCC(=O)O)NC                           C[C](NC)NCC(=O)[O]            6.901923
   96677                  C[NH+]=C(N)CCC([O-])=O                              CNC(=N)CCC(=O)O                        CNC(=[NH2])CCC(=O)[O]            23.36553
   96678                  C[NH+]=C(N)NCC([O-])=O                              CNC(=NCC(=O)O)N                        CNC(=[NH2])NCC(=O)[O]            6.598138
   96719                CN=C(NC=[NH2+])C([O-])=O                             CN=C(C(=O)O)N=CN                       CN=C(C(=O)[O])NC=[NH2]            8.534101
   96723                        CN=C(OC=O)C(N)=N                             CN=C(C(=N)N)OC=O                      CN=C(C(=[NH2])[NH])OC=O            13.22536
   96877                C[NH+]=C1CC(N1)C([O-])=O                    CN[C]1C[C@@H]([N]1)C(=O)O                    CN[C]1C[C@@H](N1)C(=O)[O]            13.07828
   97116                  C[NH+]=C1NCC1C([O-])=O                          CN[C]1[CH]CN1.O=C=O                       CN[C]1NC[C@H]1C(=O)[O]            31.62787
   97260                 NC=[NH+]C(C#C)C([O-])=O                       [NH2]=C[NH]=CC#C.O=C=O                   [O]C(=O)[C@H](C#C)NC=[NH2]            47.05039
   97265                CC(C)([NH+]=CN)C([O-])=O                            NC=NC(C(=O)O)(C)C                      [NH2]=CNC(C(=O)[O])(C)C            16.84583
   97272                  CC(CC([O-])=O)[NH+]=CN                          C[C@H](N=CN)CC(=O)O                    C[C@H](NC=[NH2])CC(=O)[O]            13.80842
   97273                  C[NH+]=CN(C)CC([O-])=O                          CN1CC(=O)O[C@@H]1NC                          CN[CH]N(CC(=O)[O])C            27.44420
   97279                        CN=CN(C=O)C(N)=N                             CN=CN(C(=N)N)C=O                      CN=CN(C(=[NH2])[NH])C=O            12.16960
   97291                NC=[NH+]C1(CC1)C([O-])=O                      N[C@@H]1OC(=O)C2(N1)CC2                      [NH2]=CNC1(CC1)C(=O)[O]            20.90708
   97306                  C[NH+]=CN1CC1C([O-])=O                    CN[C@@H]1OC(=O)[C@H]2N1C2                      CN[CH]N1C[C@H]1C(=O)[O]            45.20849
   97307                  NC=[NH+]C1CC1C([O-])=O                      NC=N[C@H]1C[C@H]1C(=O)O              [O]C(=O)[C@@H]1C[C@@H]1NC=[NH2]            28.75539
   97313                   NC=[NH+]CC#CC([O-])=O                               NC=NCC#CC(=O)O                         [O]C(=O)C#CCNC=[NH2]            52.62652
   97318                 C[NH+]=CNC(=N)C([O-])=O                             CNC=NC(=N)C(=O)O                         CN[CH]NC(=N)C(=O)[O]            15.99729
   97320                        CN=CNC(=O)C(N)=N                             CN=CNC(=O)C(=N)N                      CN=CNC(=O)C(=[NH2])[NH]            6.886790
   97323                        CN=COC(=O)C(N)=N                             CN=COC(=O)C(=N)N                      CN=COC(=O)C(=[NH2])[NH]            2.475863
   97352                  NC=[NH+]CC(=O)[CH-]C=O                               O=CC=C(CN=CN)O                        [NH2]=CNCC(=O)[CH]C=O            63.76833
   97363                  CC(C[NH+]=CN)C([O-])=O                         C[C@H](C(=O)O)CN[C]N                    C[C@H](C(=O)[O])CNC=[NH2]            56.66939
   97364                  C[NH+]=CNC(C)C([O-])=O                         C[C@@H](C(=O)O)N=CNC                     C[C@@H](C(=O)[O])N[CH]NC            6.672686
   97367                  NC=[NH+]CC(N)C([O-])=O                         N[C@@H](C(=O)O)CN=CN                   N[C@@H](C(=O)[O])CNC=[NH2]            38.60254
   97368                  NC=[NH+]CC(O)C([O-])=O                     N[C@H]1NC[C@H](C(=O)O1)O                   O[C@@H](C(=O)[O])CNC=[NH2]            55.65711
   97455                    C[NH+]=CNCCC([O-])=O                               CN[C]NCCC(=O)O                            CN[CH]NCCC(=O)[O]            27.94970
   97497                        CCC#CC(=O)C(N)=N                             CCC#CC(=O)C(=N)N                      CCC#CC(=O)C(=[NH2])[NH]            2.012631
   97499                        NC(=N)C(=O)C#CCO                             NC(=N)C(=O)C#CCO                      [NH]C(=[NH2])C(=O)C#CCO            2.006434
   97529                  [NH3+]CC#C[C-](C#C)C#N                        C#C[C](C#C[CH2])C#N.N                         C#C[C](C#CC[NH3])C#N            34.73604
   97530                  [NH3+]CC#C[C-](C#N)C#N                        N#C[C](C#C[CH2])C#N.N                         [NH3]CC#C[C](C#N)C#N            29.52361
   97562                 CC(C#CC[NH3+])C([O-])=O                          C[C@H](C(=O)O)C#CCN                    C[C@H](C(=O)[O])C#CC[NH3]            17.86336
   97568                 CCC#CC([NH3+])C([O-])=O                          CCC#C[C@H](C(=O)O)N                    CCC#C[C@H](C(=O)[O])[NH3]            13.50173
   97573                 [NH3+]C(C#CCO)C([O-])=O                         OCC#C[C@@H](C(=O)O)N                   OCC#C[C@@H](C(=O)[O])[NH3]            17.06314
   97574                 [NH3+]CC#CC(O)C([O-])=O                          NCC#C[C@H](C(=O)O)O                    [NH3]CC#C[C@H](C(=O)[O])O            11.12893
   97965                   [NH3+]CC#CCCC([O-])=O                                NCC#CCCC(=O)O                          [NH3]CC#CCCC(=O)[O]            60.21603
   98056                      CCC(=O)C(=O)C(N)=N                           CCC(=O)C(=O)C(=N)N                    CCC(=O)C(=O)C(=[NH2])[NH]            40.96305
   98059                      CNC(=N)C(=O)C(N)=N                           CNC(=N)C(=O)C(=N)N                    CNC(=N)C(=O)C(=[NH2])[NH]            8.982337
   98062                      CNC(=O)C(=O)C(N)=N                           CNC(=O)C(=O)C(=N)N                    CNC(=O)C(=O)C(=[NH2])[NH]            37.90002
   98065                      COC(=O)C(=O)C(N)=N                           COC(=O)C(=O)C(=N)N                    COC(=O)C(=O)C(=[NH2])[NH]            7.414844
   98067                      NC(=N)C(=O)C(=O)CO                           OCC(=O)C(=O)C(=N)N                    OCC(=O)C(=O)C(=[NH2])[NH]            10.68699
   98229                       CN(C(N)=N)C(=O)CO                            CN(C(=N)N)C(=O)CO                     CN(C(=[NH2])[NH])C(=O)CO            8.732347
   98233               CNC(=[NH2+])C(C)C([O-])=O                       C[CH]C(=[NH2])NC.O=C=O                 C[C@@H](C(=O)[O])C(=[NH2])NC            43.18021
   98234               CNC(=[NH2+])C(N)C([O-])=O                       N[CH]C(=[NH2])NC.O=C=O                  CNC(=[NH2])[C@H](C(=O)[O])N            21.04776
   98239               CNC(=O)C([NH3+])C([O-])=O                        CNC(=O)[C@H](C(=O)O)N                  CNC(=O)[C@H](C(=O)[O])[NH3]            49.39762
   98254                       COC(=O)N(C)C(N)=N                            CN(C(=N)N)C(=O)OC                     CN(C(=[NH2])[NH])C(=O)OC            25.83971
   98713                         COC(=N)N1CC1C#C                      CO[C](N1C[C@H]1C#C)[NH]                          COC(=N)N1C[C@H]1C#C            6.556726
   98714                         COC(=N)N1CC1C#N                      CO[C](N1C[C@H]1C#N)[NH]                          COC(=N)N1C[C@H]1C#N            6.568110
   98723                         OCC(=N)N1CC1C#C                      [NH][C](N1C[C@H]1C#C)CO                          OCC(=N)N1C[C@H]1C#C            5.589361
   98724                         OCC(=N)N1CC1C#N                      [NH][C](N1C[C@H]1C#N)CO                          OCC(=N)N1C[C@H]1C#N            5.586773
   98743                         COC(=N)N1CC1C=O                      CO[C](N1C[C@H]1C=O)[NH]                          COC(=N)N1C[C@H]1C=O            13.15277
   98749                         OCC(=N)N1CC1C=O                      [NH][C](N1C[C@H]1C=O)CO                          OCC(=N)N1C[C@H]1C=O            34.57148
   98939                [NH3+]CC(=N)[N-]C(=O)C#N                             NCC(=NC(=O)C#N)N                      [NH3]CC(=NC(=O)C#N)[NH]            7.756563
   98940                [NH3+]CC(=O)[N-]C(=N)C#N                             NCC(=NC(=N)C#N)O                      [NH3]CC(=O)N=C(C#N)[NH]            11.29356
   99044                 CC([N-]C(=O)C[NH3+])C#N                          C[C@H](C#N)N=C(CN)O                    C[C@H](C#N)[N]C(=O)C[NH3]            16.24075
   99211                 CCC(=[NH2+])NCC([O-])=O                              CCC(=NCC(=O)O)N                        CCC(=[NH2])NCC(=O)[O]            6.747033
   99223                 CNC(=[NH2+])CCC([O-])=O                              CNC(=N)CCC(=O)O                        CNC(=[NH2])CCC(=O)[O]            24.82240
   99224                 CNC(=[NH2+])NCC([O-])=O                              CNC(=NCC(=O)O)N                        CNC(=[NH2])NCC(=O)[O]            7.672812
   99237                 COC(=[NH2+])NCC([O-])=O                              COC(=NCC(=O)O)N                        COC(=[NH2])NCC(=O)[O]            76.50832
   99252                 NCC(=[NH2+])NCC([O-])=O                              NC(=NCC(=O)O)CN                        NCC(=[NH2])NCC(=O)[O]            7.429029
   99253                 [NH3+]CC(=O)NCC([O-])=O                              NCC(=NCC(=O)O)O                        [NH3]CC(=O)NCC(=O)[O]            10.71339
   99255                 OCC(=[NH2+])NCC([O-])=O                              OCC(=NCC(=O)O)N                        OCC(=[NH2])NCC(=O)[O]            9.825909
   99689                 CC#CC(C[NH3+])C([O-])=O                          CC#C[C@H](C(=O)O)CN                    CC#C[C@H](C(=O)[O])C[NH3]            12.37840
   99694                 C[NH2+]C(C#CC)C([O-])=O                          CN[C@H](C(=O)O)C#CC                    C[NH2][C@H](C(=O)[O])C#CC            9.328489
   99717               CCC(C(N)=[NH2+])C([O-])=O                       CC[CH]C(=[NH2])N.O=C=O                  CC[C@H](C(=O)[O])C(=[NH2])N            25.92082
   99726               CNC(C(N)=[NH2+])C([O-])=O                       CN[CH]C(=[NH2])N.O=C=O                  CN[C@H](C(=O)[O])C(=[NH2])N            22.19796
   99731               COC(C(N)=[NH2+])C([O-])=O                       CO[CH]C(=[NH2])N.O=C=O                  CO[C@H](C(=O)[O])C(=[NH2])N            44.42815
   99733               NC(=[NH2+])C(CO)C([O-])=O                       OC[CH]C(=[NH2])N.O=C=O                 OC[C@@H](C(=O)[O])C(=[NH2])N            26.64451
   99735               NC(=O)C(C[NH3+])C([O-])=O                       NC[C@@H](C(=O)O)C(=O)N                 [NH3]C[C@@H](C(=O)[O])C(=O)N            6.854980
   99736                CC(C)C(C[NH3+])C([O-])=O                        NC[C@@H](C(=O)O)C(C)C                  [NH3]C[C@@H](C(=O)[O])C(C)C            14.49270
   99739                CC([NH3+])C(CO)C([O-])=O                    OC[C@@H](C(=O)O)[C@H](N)C              OC[C@@H](C(=O)[O])[C@H]([NH3])C            20.15502
   99740                CC(O)C(C[NH3+])C([O-])=O                    NC[C@@H](C(=O)O)[C@H](O)C              [NH3]C[C@@H](C(=O)[O])[C@H](O)C            13.57400
   99748                 CCC([NH+](C)C)C([O-])=O                         CC[C@H](C(=O)O)N(C)C                    CC[C@H](C(=O)[O])[NH](C)C            8.224515
   99753                 C[NH+](C)C(CO)C([O-])=O                        OC[C@@H](C(=O)O)N(C)C                   OC[C@@H](C(=O)[O])[NH](C)C            15.36644
   99754                C[NH2+]C(C(C)C)C([O-])=O                         CN[C@H](C(=O)O)C(C)C                   C[NH2][C@H](C(=O)[O])C(C)C            18.56553
   99755                C[NH2+]C(C(C)O)C([O-])=O                     CN[C@H](C(=O)O)[C@H](O)C               C[NH2][C@H](C(=O)[O])[C@H](O)C            39.01848
   99758                COC(C(C)[NH3+])C([O-])=O                     CO[C@H](C(=O)O)[C@H](N)C               CO[C@H](C(=O)[O])[C@H]([NH3])C            14.83670
   99807               CC(C[NH3+])(C#C)C([O-])=O                         C[C@](C(=O)O)(C#C)CN                   C[C@](C(=O)[O])(C#C)C[NH3]            14.56401
   99809               CC(C[NH3+])(C#N)C([O-])=O                            N#CC(=C)C.O=C=O.N                   C[C@](C(=O)[O])(C#N)C[NH3]            45.28237
   99816               CCC([NH3+])(C#C)C([O-])=O                         CC[C@](C(=O)O)(C#C)N                   CC[C@](C(=O)[O])(C#C)[NH3]            15.79179
   99821                       CCC(O)(C#N)C(N)=N                         CC[C@](C(=N)N)(C#N)O                  CC[C@](C(=[NH2])[NH])(C#N)O            3.867901
   99823               C[NH2+]C(C)(C#C)C([O-])=O                        C[C@@](C(=O)O)(C#C)NC                  C[C@@](C(=O)[O])(C#C)[NH2]C            31.62242
   99829                       COC(C)(C#N)C(N)=N                        C[C@@](C(=N)N)(C#N)OC                 C[C@@](C(=[NH2])[NH])(C#N)OC            40.37634
   99831                       NC(=N)C(O)(CO)C#N                         NC(=N)[C@](C#N)(CO)O                  [NH]C(=[NH2])[C@](C#N)(CO)O            9.070914
   99836               [NH3+]C(CO)(C#C)C([O-])=O                        OC[C@@](C(=O)O)(C#C)N                  OC[C@@](C(=O)[O])(C#C)[NH3]            14.75654
   99837               NC(C[NH3+])(C#C)C([O-])=O                         N[C@](C(=O)O)(C#C)CN                   N[C@](C(=O)[O])(C#C)C[NH3]            14.43024
   99839               [NH3+]CC(O)(C#C)C([O-])=O                         NC[C@](C(=O)O)(C#C)O                   [NH3]C[C@](C(=O)[O])(C#C)O            14.27245
   99840                       NCC(O)(C#N)C(N)=N                         NC[C@](C(=N)N)(C#N)O                  NC[C@](C(=[NH2])[NH])(C#N)O            3.560364
  100080                CC([NH3+])(CO)CC([O-])=O                          OC[C@](CC(=O)O)(N)C                    OC[C@](CC(=O)[O])([NH3])C            11.10560
  100081                CC(O)(C[NH3+])CC([O-])=O                         C[C@@](CN)(CC(=O)O)O                   C[C@@](C[NH3])(CC(=O)[O])O            45.62620
  100089                CCC(C)([NH3+])CC([O-])=O                         C[C@@](CC)(CC(=O)O)N                   C[C@@](CC)(CC(=O)[O])[NH3]            11.32789
  100261                CC(C[NH3+])(CO)C([O-])=O                         NC[C@@](C(=O)O)(CO)C                   [NH3]C[C@@](C(=O)[O])(CO)C            13.25305
  100265                CCC(C)(C[NH3+])C([O-])=O                          CC[C@](C(=O)O)(CN)C                    CC[C@](C(=O)[O])(C[NH3])C            21.75212
  100268                CCC(C)([NH2+]C)C([O-])=O                          CC[C@](C(=O)O)(NC)C                    CC[C@](C(=O)[O])([NH2]C)C            8.164268
  100271                CCC([NH3+])(CC)C([O-])=O                             CCC(C(=O)O)(CC)N                       CCC(C(=O)[O])(CC)[NH3]            16.40297
  100272                CCC(N)(C[NH3+])C([O-])=O                          CC[C@](C(=O)O)(CN)N                    CC[C@](C(=O)[O])(C[NH3])N            19.69044
  100273                CCC([NH3+])(CO)C([O-])=O                          CC[C@](C(=O)O)(CO)N                    CC[C@](C(=O)[O])(CO)[NH3]            15.98225
  100276                CCC(O)(C[NH3+])C([O-])=O                          CC[C@](C(=O)O)(CN)O                    CC[C@](C(=O)[O])(C[NH3])O            16.55102
  100279                C[NH2+]C(C)(CO)C([O-])=O                          CN[C@](C(=O)O)(CO)C                    C[NH2][C@](C(=O)[O])(CO)C            11.31151
  100280                COC(C)(C[NH3+])C([O-])=O                          C[C@](C(=O)O)(OC)CN                    C[C@](C(=O)[O])(OC)C[NH3]            17.21355
  100284                [NH3+]C(CO)(CO)C([O-])=O                             OCC(C(=O)O)(CO)N                       OCC(C(=O)[O])(CO)[NH3]            35.97344
  100285                NC(C[NH3+])(CO)C([O-])=O                         NC[C@@](C(=O)O)(CO)N                   [NH3]C[C@@](C(=O)[O])(CO)N            16.92037
  100286                [NH3+]CC(O)(CO)C([O-])=O                          NC[C@](C(=O)O)(CO)O                    [NH3]C[C@](C(=O)[O])(CO)O            38.02289
  100418                  CCC(N)=[NH+]CC([O-])=O                              CCC(=NCC(=O)O)N                        CCC(=[NH2])NCC(=O)[O]            6.866659
  100419                  CNC(C)=[NH+]CC([O-])=O                              CC(=NCC(=O)O)NC                           C[C](NC)NCC(=O)[O]            26.94577
  100420                  CNC(N)=[NH+]CC([O-])=O                              CNC(=NCC(=O)O)N                        CNC(=[NH2])NCC(=O)[O]            7.596739
  100425                  COC(N)=[NH+]CC([O-])=O                              COC(=NCC(=O)O)N                        COC(=[NH2])NCC(=O)[O]            76.23612
  100427                  NC(CO)=[NH+]CC([O-])=O                              OCC(=NCC(=O)O)N                        OCC(=[NH2])NCC(=O)[O]            9.734219
  100428                  NCC(N)=[NH+]CC([O-])=O                              NC(=NCC(=O)O)CN                        NCC(=[NH2])NCC(=O)[O]            7.154104
  100448                 CCC([NH3+])C#CC([O-])=O                          CC[C@H](C#CC(=O)O)N                    CC[C@H](C#CC(=O)[O])[NH3]            11.59381
  100451                 C[NH2+]C(C)C#CC([O-])=O                         C[C@@H](C#CC(=O)O)NC                   C[C@@H](C#CC(=O)[O])[NH2]C            12.16312
  100455                 [NH3+]C(CO)C#CC([O-])=O                         OC[C@@H](C#CC(=O)O)N                   OC[C@@H](C#CC(=O)[O])[NH3]            12.47003
  100456                 NC(C[NH3+])C#CC([O-])=O                          N[C@H](C#CC(=O)O)CN                    N[C@H](C#CC(=O)[O])C[NH3]            34.90075
  100506                       CC(CO)C(=O)C(N)=N                        C[C@H](C(=O)C(=N)N)CO                 C[C@H](C(=O)C(=[NH2])[NH])CO            2.511158
  100509                       CCC(C)C(=O)C(N)=N                       C[C@@H](C(=O)C(=N)N)CC                C[C@@H](C(=O)C(=[NH2])[NH])CC            9.821146
  100512                       CCC(O)C(=O)C(N)=N                        CC[C@H](C(=O)C(=N)N)O                 CC[C@H](C(=O)C(=[NH2])[NH])O            2.190944
  100517                       CCN(C)C(=O)C(N)=N                            CN(C(=O)C(=N)N)CC                     CN(C(=O)C(=[NH2])[NH])CC            14.34092
  100521                       COC(C)C(=O)C(N)=N                       C[C@@H](C(=O)C(=N)N)OC                C[C@@H](C(=O)C(=[NH2])[NH])OC            11.50618
  100523                       NC(=N)C(=O)C(O)CO                        NC(=N)C(=O)[C@H](CO)O                 [NH]C(=[NH2])C(=O)[C@H](CO)O            48.60822
  100626                 NC(C[NH3+])[C-](C#N)C#N                              NCC=C(C#N)C#N.N                   [NH3]C[C@@H]([C](C#N)C#N)N            49.06979
  100704                CC(C([NH3+])CN)C([O-])=O                   NC[C@@H]([C@@H](C(=O)O)C)N             NC[C@@H]([C@@H](C(=O)[O])C)[NH3]            36.83812
  100705                CC(C([NH3+])CO)C([O-])=O                   OC[C@@H]([C@@H](C(=O)O)C)N             OC[C@@H]([C@@H](C(=O)[O])C)[NH3]            14.66474
  100706                CC(C(O)C[NH3+])C([O-])=O                   NC[C@@H]([C@@H](C(=O)O)C)O             [NH3]C[C@@H]([C@@H](C(=O)[O])C)O            49.61394
  100709                CC(C[NH3+])C(C)C([O-])=O                    NC[C@@H]([C@H](C(=O)O)C)C              [NH3]C[C@@H]([C@H](C(=O)[O])C)C            15.26366
  100713                CC(CO)C([NH3+])C([O-])=O                    OC[C@@H]([C@H](C(=O)O)N)C              OC[C@@H]([C@H](C(=O)[O])[NH3])C            16.03228
  100720                CCC(C)C([NH3+])C([O-])=O                     CC[C@H]([C@H](C(=O)O)N)C               CC[C@H]([C@H](C(=O)[O])[NH3])C            9.003348
  100725                CCC([NH3+])C(C)C([O-])=O                     CC[C@H]([C@H](C(=O)O)C)N               CC[C@H]([C@H](C(=O)[O])C)[NH3]            9.102394
  100726                CCC([NH3+])C(N)C([O-])=O                     CC[C@H]([C@H](C(=O)O)N)N               CC[C@H]([C@H](C(=O)[O])N)[NH3]            16.27347
  100727                CCC([NH3+])C(O)C([O-])=O                     CC[C@H]([C@H](C(=O)O)O)N               CC[C@H]([C@H](C(=O)[O])O)[NH3]            16.67187
  100730                CCC(O)C([NH3+])C([O-])=O                     CC[C@H]([C@H](C(=O)O)N)O               CC[C@H]([C@H](C(=O)[O])[NH3])O            10.73339
  100733                 CC[NH+](C)C(C)C([O-])=O                         CCN([C@H](C(=O)O)C)C                    CC[NH]([C@H](C(=O)[O])C)C            17.57908
  100735                C[NH2+]C(C)C(N)C([O-])=O                     CN[C@H]([C@H](C(=O)O)N)C               C[NH2][C@H]([C@H](C(=O)[O])N)C            10.66318
  100736                C[NH2+]C(C)C(O)C([O-])=O                     CN[C@H]([C@H](C(=O)O)O)C               C[NH2][C@H]([C@H](C(=O)[O])O)C            14.66906
  100739                COC(C)C([NH3+])C([O-])=O                     CO[C@H]([C@H](C(=O)O)N)C               CO[C@H]([C@H](C(=O)[O])[NH3])C            20.65097
  100743                [NH3+]C(C(O)CO)C([O-])=O                   OC[C@@H]([C@@H](C(=O)O)N)O             OC[C@@H]([C@@H](C(=O)[O])[NH3])O            11.50312
  100744                NC(C([NH3+])CO)C([O-])=O                   OC[C@@H]([C@@H](C(=O)O)N)N             OC[C@@H]([C@@H](C(=O)[O])N)[NH3]            10.00901
  100745                [NH3+]C(CO)C(O)C([O-])=O                    OC[C@@H]([C@H](C(=O)O)O)N              OC[C@@H]([C@H](C(=O)[O])O)[NH3]            14.08360
  100746                NCC([NH3+])C(O)C([O-])=O                     NC[C@H]([C@H](C(=O)O)O)N               NC[C@H]([C@H](C(=O)[O])O)[NH3]            16.36885
  100747                [NH3+]CC(O)C(O)C([O-])=O                     NC[C@H]([C@H](C(=O)O)O)O               [NH3]C[C@H]([C@H](C(=O)[O])O)O            17.90998
  101520                 CC(C[NH3+])[N-]C(=O)C#N                          C[C@H](NC(=O)C#N)CN                    C[C@H]([N]C(=O)C#N)C[NH3]            10.84095
  101763                  CC(C[NH3+])CCC([O-])=O                          C[C@@H](CN)CCC(=O)O                    C[C@@H](C[NH3])CCC(=O)[O]            33.12112
  101764                  CC(CN)[NH2+]CC([O-])=O                           C[C@H](NCC(=O)O)CN                     C[C@H]([NH2]CC(=O)[O])CN            40.33587
  101765                  CC(C[NH3+])OCC([O-])=O                           C[C@H](OCC(=O)O)CN                     C[C@H](OCC(=O)[O])C[NH3]            16.61602
  101773                  CC(CO)[NH2+]CC([O-])=O                          OC[C@@H](NCC(=O)O)C                    OC[C@@H]([NH2]CC(=O)[O])C            9.484878
  101782                  CCC(C)[NH2+]CC([O-])=O                          C[C@@H](NCC(=O)O)CC                    C[C@@H]([NH2]CC(=O)[O])CC            40.29980
  101785                  CCC([NH3+])CCC([O-])=O                           CC[C@H](CCC(=O)O)N                     CC[C@H](CCC(=O)[O])[NH3]            17.15374
  101793                   CC[NH+](C)CCC([O-])=O                               CN(CC)CCC(=O)O                          C[NH](CC)CCC(=O)[O]            18.93168
  101794                  C[NH2+]C(C)CCC([O-])=O                           C[C@H](NC)CCC(=O)O                     C[C@H]([NH2]C)CCC(=O)[O]            19.83272
  101805                  [NH3+]C(CO)CCC([O-])=O                          OC[C@@H](CCC(=O)O)N                    OC[C@@H](CCC(=O)[O])[NH3]            59.39373
  101806                  NCC([NH3+])CCC([O-])=O                           N[C@H](CN)CCC(=O)O                     [NH3][C@H](CN)CCC(=O)[O]            19.77139
  101918                CCC(C1C[NH2+]1)C([O-])=O                     CC[C@H](C(=O)O)[C@H]1CN1               CC[C@H](C(=O)[O])[C@H]1C[NH2]1            16.14740
  101925                C[NH2+]C(C1CC1)C([O-])=O                         CN[C@H](C(=O)O)C1CC1                   C[NH2][C@H](C(=O)[O])C1CC1            20.51054
  101926                C[NH2+]C(C1CN1)C([O-])=O                     CN[C@H](C(=O)O)[C@H]1CN1               C[NH2][C@H](C(=O)[O])[C@H]1CN1            17.49811
  101927                C[NH2+]C(C1CO1)C([O-])=O                     CN[C@H](C(=O)O)[C@H]1CO1               C[NH2][C@H](C(=O)[O])[C@H]1CO1            51.41235
  101938                [NH3+]CC(C1CC1)C([O-])=O                         NC[C@H](C(=O)O)C1CC1                   [NH3]C[C@H](C(=O)[O])C1CC1            12.95766
  101939                [NH3+]CC(C1CN1)C([O-])=O                     NC[C@H](C(=O)O)[C@H]1CN1               [NH3]C[C@H](C(=O)[O])[C@H]1CN1            15.41536
  101940                [NH3+]CC(C1CO1)C([O-])=O                     NC[C@H](C(=O)O)[C@H]1CO1               [NH3]C[C@H](C(=O)[O])[C@H]1CO1            37.53443
  101941                [NH3+]CC(N1CC1)C([O-])=O                             C=CN1CC1.O=C=O.N                   [NH3]C[C@H](C(=O)[O])N1CC1            41.42287
  102128                  CCC([NH+]=CN)C([O-])=O                       CC[C@H]1N[C@H](OC1=O)N                    CC[C@H](C(=O)[O])NC=[NH2]            42.16683
  102131                  NC=[NH+]C(CO)C([O-])=O                        OCC=[NH]C=[NH2].O=C=O                    [NH2]=CN[C@H](C(=O)[O])CO            18.40944
  102149                 C[NH2+]C(CC#C)C([O-])=O                          CN[C@H](C(=O)O)CC#C                    C[NH2][C@H](C(=O)[O])CC#C            9.292238
  102152                 C[NH2+]C(CC#N)C([O-])=O                          CN[C@H](C(=O)O)CC#N                    C[NH2][C@H](C(=O)[O])CC#N            14.06321
  102159                 [NH3+]CC(CC#C)C([O-])=O                          NC[C@H](C(=O)O)CC#C                    [NH3]C[C@H](C(=O)[O])CC#C            27.95662
  102160                 [NH3+]CC(CC#N)C([O-])=O                          NC[C@H](C(=O)O)CC#N                    [NH3]C[C@H](C(=O)[O])CC#N            32.95824
  102225                  CNC(CC([O-])=O)=[NH+]C                              CNC(=C)NC.O=C=O                           CN[C](CC(=O)[O])NC            32.07333
  102256                 C[NH2+]C(CC([O-])=O)C#C                          CN[C@H](C#C)CC(=O)O                    C[NH2][C@H](C#C)CC(=O)[O]            7.895967
  102267                 [NH3+]CC(CC([O-])=O)C#C                          NC[C@H](C#C)CC(=O)O                    [NH3]C[C@H](C#C)CC(=O)[O]            34.43502
  102268                 [NH3+]CC(CC([O-])=O)C#N                          NC[C@H](C#N)CC(=O)O                    [NH3]C[C@H](C#N)CC(=O)[O]            35.41202
  102284                 CCN(CC([O-])=O)C=[NH2+]                              CCN(C=N)CC(=O)O                        CCN(C=[NH2])CC(=O)[O]            13.99498
  102285                 C[NH2+]C(CC([O-])=O)C=O                         CN[C@@H](CC(=O)O)C=O                   C[NH2][C@@H](CC(=O)[O])C=O            7.677678
  102610                  CCC(CC([O-])=O)[NH2+]C                          CC[C@@H](CC(=O)O)NC                    CC[C@@H](CC(=O)[O])[NH2]C            8.566785
  102617                  CCC(C[NH3+])CC([O-])=O                           CC[C@H](CC(=O)O)CN                     CC[C@H](CC(=O)[O])C[NH3]            21.76088
  102625                   CC[NH+](CC)CC([O-])=O                               CCN(CC(=O)O)CC                          CC[NH](CC(=O)[O])CC            28.33622
  102626                  C[NH2+]C(CN)CC([O-])=O                          CN[C@@H](CN)CC(=O)O                    C[NH2][C@@H](CN)CC(=O)[O]            13.27690
  102627                  C[NH2+]C(CO)CC([O-])=O                           CN[C@H](CC(=O)O)CO                     C[NH2][C@H](CC(=O)[O])CO            8.272082
  102628                  COC(C[NH3+])CC([O-])=O                   CO[C@@H]([CH][NH3])CC(=O)O                    CO[C@@H](C[NH3])CC(=O)[O]            10.56411
  102634                  [NH3+]CC(CO)CC([O-])=O                    [NH3][CH][C@H](CC(=O)O)CO                     [NH3]C[C@H](CC(=O)[O])CO            14.89246
  102778                 CCC(NC=[NH2+])C([O-])=O                       CC[C@H]1N[C@H](OC1=O)N                    CC[C@H](C(=O)[O])NC=[NH2]            42.82558
  102787                 C[NH2+]C(CC=O)C([O-])=O                         O=CC[C@@H](C(=O)O)NC                   O=CC[C@@H](C(=O)[O])[NH2]C            7.557329
  102795                 [NH3+]CC(OC=N)C([O-])=O                       NC[C@H]1O[C@H](OC1=O)N                    [NH3]C[C@H](C(=O)[O])OC=N            52.76391
  102797                 OCC(NC=[NH2+])C([O-])=O                        OCC=[NH]C=[NH2].O=C=O                   [NH2]=CN[C@@H](C(=O)[O])CO            18.47168
  103800                CC1(C[NH3+])OC1C([O-])=O                    C[C@@]([C@@H]1OC1=O)(CN)O               C[C@@]1(C[NH3])O[C@H]1C(=O)[O]            51.84917
  103816                C[NH2+]C1(C)CC1C([O-])=O                     C[C@@]1(C[C@H]1C(=O)O)NC               C[C@@]1(C[C@H]1C(=O)[O])[NH2]C            12.62063
  103820                [NH3+]C1(CO)CC1C([O-])=O                      OC[C@]1(N)C[C@H]1C(=O)O                OC[C@]1([NH3])C[C@H]1C(=O)[O]            10.75826
  104556               [NH3+]CC1(CC(=O)[N-]1)C#N                         NC[C@]1(CC(=O)N1)C#N                   [NH3]C[C@]1(CC(=O)[N]1)C#N            30.43538
  104586                CCC1(CC([O-])=O)C[NH2+]1                         CC[C@@]1(CC(=O)O)CN1                   CC[C@@]1(CC(=O)[O])C[NH2]1            27.24850
  104592                C[NH2+]C1(CC([O-])=O)CC1                             CNC1(CC1)CC(=O)O                       C[NH2]C1(CC1)CC(=O)[O]            10.56446
  104600                [NH3+]CC1(CC([O-])=O)CC1                             NCC1(CC1)CC(=O)O                       [NH3]CC1(CC1)CC(=O)[O]            16.39821
  104601                [NH3+]CC1(CC([O-])=O)CN1                  [NH3][CH][C@@]1(CC(=O)O)CN1                   [NH3]C[C@@]1(CC(=O)[O])CN1            12.55629
  104602                [NH3+]CC1(CC([O-])=O)CO1                  [NH3][CH][C@@]1(CC(=O)O)CO1                   [NH3]C[C@@]1(CC(=O)[O])CO1            51.89554
  105183                CC1CC1(C[NH3+])C([O-])=O                      C[C@H]1C[C@]1(CN)C(=O)O                C[C@H]1C[C@]1(C[NH3])C(=O)[O]            18.91604
  105186                CC1NC1(C[NH3+])C([O-])=O                      C[C@H]1N[C@]1(CN)C(=O)O                C[C@H]1N[C@]1(C[NH3])C(=O)[O]            13.94481
  105189                CC1OC1(C[NH3+])C([O-])=O                      C[C@H]1O[C@]1(CN)C(=O)O                C[C@H]1O[C@]1(C[NH3])C(=O)[O]            13.39112
  105203                CN1CC1(C[NH3+])C([O-])=O                          CN1C[C@]1(CN)C(=O)O                    CN1C[C@]1(C[NH3])C(=O)[O]            14.31688
  105206                C[NH2+]C1(CC1C)C([O-])=O                      CN[C@]1(C[C@H]1C)C(=O)O                C[NH2][C@]1(C[C@H]1C)C(=O)[O]            15.37569
  105207                C[NH2+]C1(CC1N)C([O-])=O                      CN[C@]1(C[C@H]1N)C(=O)O                C[NH2][C@]1(C[C@H]1N)C(=O)[O]            17.36691
  105208                C[NH2+]C1(CC1O)C([O-])=O                      CN[C@]1(C[C@H]1O)C(=O)O                C[NH2][C@]1(C[C@H]1O)C(=O)[O]            17.48361
  105216                [NH3+]CC1(CC1O)C([O-])=O                      NC[C@]1(C[C@H]1O)C(=O)O                [NH3]C[C@]1(C[C@H]1O)C(=O)[O]            14.45156
  105290                         OCC1(CN1C=N)C#N                     [NH][CH]N1C[C@@]1(CO)C#N                           OC[C@]1(CN1C=N)C#N            9.836377
  105485                CCC1(CC[NH2+]1)C([O-])=O                          CC[C@]1(CCN1)C(=O)O                    CC[C@]1(CC[NH2]1)C(=O)[O]            13.18558
  105488                CCC1(C[NH2+]C1)C([O-])=O                             CCC1(CNC1)C(=O)O                       CCC1(C[NH2]C1)C(=O)[O]            14.02257
  105491                C[NH2+]C1(CCC1)C([O-])=O                             CNC1(CCC1)C(=O)O                       C[NH2]C1(CCC1)C(=O)[O]            17.48984
  105492                CNC1(C[NH2+]C1)C([O-])=O                             CNC1(CNC1)C(=O)O                       CNC1(C[NH2]C1)C(=O)[O]            12.87554
  105495                C[NH2+]C1(COC1)C([O-])=O                             CNC1(COC1)C(=O)O                       C[NH2]C1(COC1)C(=O)[O]            52.28394
  105498                COC1(C[NH2+]C1)C([O-])=O                             COC1(CNC1)C(=O)O                       COC1(C[NH2]C1)C(=O)[O]            10.74936
  105504                [NH3+]CC1(CCC1)C([O-])=O                             NCC1(CCC1)C(=O)O                       [NH3]CC1(CCC1)C(=O)[O]            18.15189
  105505                [NH3+]CC1(CCO1)C([O-])=O                          NC[C@]1(CCO1)C(=O)O                    [NH3]C[C@]1(CCO1)C(=O)[O]            13.71972
  105506                [NH3+]CC1(COC1)C([O-])=O                             NCC1(COC1)C(=O)O                       [NH3]CC1(COC1)C(=O)[O]            54.61247
  105507                OCC1(CC[NH2+]1)C([O-])=O                          OC[C@]1(CCN1)C(=O)O                    OC[C@]1(CC[NH2]1)C(=O)[O]            7.680499
  105508                OCC1(C[NH2+]C1)C([O-])=O                             OCC1(CNC1)C(=O)O                       OCC1(C[NH2]C1)C(=O)[O]            13.35966
  105579                 [NH3+]CC1(C[N-]C1=O)C#N                             O=C=NCC(=C)C#N.N                     [NH3]C[C@]1(C[N]C1=O)C#N            26.44671
  108412                  COC12C[NH2+]C1[C-]2C=O                           CO[C@]1(CN)C=C1C=O                  CO[C@]12C[NH2][C@H]1C2=C[O]            41.67671
  108756                 C[C-]1OC(=O)C=C1C[NH3+]                            NCC1=C(C)OC(=O)C1                     [NH3]CC1=C(C)OC(=O)[CH]1            7.671485
  108891                 [NH3+]CC1=N[C-](CO1)C#N                            C=C1OCC(=N1)C#N.N                        [NH3]CC1=N[C](CO1)C#N            36.63122
  109729                CC1C(C[NH3+])C1C([O-])=O                 NC[C@H]1[C@H]([C@H]1C)C(=O)O           [NH3]C[C@H]1[C@H]([C@H]1C)C(=O)[O]            20.25460
  109738                CCC1C([NH3+])C1C([O-])=O              CC[C@@H]1[C@@H]([C@@H]1N)C(=O)O        CC[C@@H]1[C@@H]([C@@H]1[NH3])C(=O)[O]            10.62154
  109745                CN1C(C[NH3+])C1C([O-])=O                     NC[C@H]1[C@H](N1C)C(=O)O               [NH3]C[C@H]1[C@H](N1C)C(=O)[O]            18.02220
  109748                C[NH2+]C1C(C)C1C([O-])=O              CN[C@@H]1[C@@H]([C@@H]1C)C(=O)O        C[NH2][C@@H]1[C@@H]([C@@H]1C)C(=O)[O]            38.59294
  109749                C[NH2+]C1C(N)C1C([O-])=O              CN[C@@H]1[C@@H]([C@@H]1N)C(=O)O        C[NH2][C@@H]1[C@@H]([C@@H]1N)C(=O)[O]            16.64707
  109750                C[NH2+]C1C(O)C1C([O-])=O              CN[C@@H]1[C@@H]([C@@H]1O)C(=O)O        C[NH2][C@@H]1[C@@H]([C@@H]1O)C(=O)[O]            15.47778
  109753                COC1C([NH3+])C1C([O-])=O              CO[C@@H]1[C@@H]([C@@H]1N)C(=O)O        CO[C@@H]1[C@@H]([C@@H]1[NH3])C(=O)[O]            13.63139
  109757                [NH3+]C1C(CO)C1C([O-])=O                 OC[C@H]1[C@H]([C@H]1N)C(=O)O           OC[C@H]1[C@H]([C@H]1[NH3])C(=O)[O]            15.37911
  109758                [NH3+]CC1C(O)C1C([O-])=O              NC[C@@H]1[C@@H]([C@@H]1O)C(=O)O        [NH3]C[C@@H]1[C@@H]([C@@H]1O)C(=O)[O]            41.91160
  110083                         NCC1C(C#N)N1C=N                 [NH][CH]N1[C@H]([C@H]1C#N)CN                      NC[C@H]1[C@H](N1C=N)C#N            39.72613
  110085                         OCC1C(C#N)N1C=N                 OC[C@H]1[C@H](N1[CH][NH])C#N                      OC[C@H]1[C@H](N1C=N)C#N            44.03723
  110174                 [NH3+]CC1C([N-]C1=O)C#N                        C=C[C@@H](N=C=O)C#N.N               [NH3]C[C@@H]1C(=O)[N][C@H]1C#N            39.99045
  112230                 [NH3+]CC1[N-]C(=O)C1C#N                               NCC=CC#N.N=C=O                [NH3]C[C@H]1[N]C(=O)[C@H]1C#N            58.34076
  112231                 [NH3+]CC1OC(=O)[C-]1C#N                     NC[C@H]([C](C#N)[C][O])O                    [NH3]C[C@H]1OC(=O)[C]1C#N            35.54218
  112338                 CC1=CC(=O)O[C-]1C[NH3+]                    O=C1OC(=C([CH]1)C)[CH2].N                     [NH3]CC1=C(C)[CH]C(=O)O1            29.41404
  112355                 NC1=CC(=O)O[C-]1C[NH3+]                    O=C1[CH]C(=C(O1)[CH2])N.N                     [NH3]CC1=C(N)[CH]C(=O)O1            38.52703
  112392                 [NH3+]CC1[N-]C(=O)NC1=O                          NC[C@H]1NC(=O)NC1=O                    [NH3]C[C@H]1[N]C(=O)NC1=O            41.40722
  112393                 [NH3+]CC1OC(=O)[N-]C1=O                          NC[C@H]1OC(=O)N=C1O                    [NH3]C[C@H]1OC(=O)[N]C1=O            16.09660
  112941                CCC1CC([NH2+]1)C([O-])=O                    CC[C@H]1C[C@@H](N1)C(=O)O              CC[C@H]1C[C@@H]([NH2]1)C(=O)[O]            8.139100
  112956                NCC1CC([NH2+]1)C([O-])=O                    NC[C@H]1C[C@@H](N1)C(=O)O              NC[C@H]1C[C@@H]([NH2]1)C(=O)[O]            7.037823
  112957                [NH3+]CC1CC(O1)C([O-])=O                     NC[C@@H](C[C@@H]1OC1=O)O              [NH3]C[C@H]1C[C@@H](O1)C(=O)[O]            60.53316
  112958                OCC1CC([NH2+]1)C([O-])=O                    OC[C@H]1C[C@@H](N1)C(=O)O              OC[C@H]1C[C@@H]([NH2]1)C(=O)[O]            34.99419
  113159                CC1(NC1C[NH3+])C([O-])=O                      C[C@]1(N[C@H]1CN)C(=O)O                C[C@]1(N[C@H]1C[NH3])C(=O)[O]            13.94355
  113165                CCC1CC1([NH3+])C([O-])=O                      CC[C@H]1C[C@]1(N)C(=O)O                CC[C@H]1C[C@]1([NH3])C(=O)[O]            8.348146
  113179                COC1CC1([NH3+])C([O-])=O                      CO[C@H]1C[C@]1(N)C(=O)O                CO[C@H]1C[C@]1([NH3])C(=O)[O]            8.728892
  113183                [NH3+]C1(CC1CO)C([O-])=O                    OC[C@@H]1C[C@@]1(N)C(=O)O              OC[C@@H]1C[C@@]1([NH3])C(=O)[O]            18.23521
  113622                         CCC1CN1C(=N)C#N                      CC[C@H]1CN1[C](C#N)[NH]                          CC[C@H]1CN1C(=N)C#N            10.90758
  113635                         OCC1CN1C(=N)C#N                     [NH][C](C#N)N1C[C@@H]1CO                          OC[C@H]1CN1C(=N)C#N            8.842966
  113643                         CCC1CN1C(=N)C=O                      CC[C@H]1CN1[C](C=O)[NH]                          CC[C@H]1CN1C(=N)C=O            10.32393
  113650                         OCC1CN1C(=N)C=O                     [NH][C](N1C[C@@H]1CO)C=O                          OC[C@H]1CN1C(=N)C=O            10.70629
  113684                          COC(=N)N1CC1CO                       CO[C](N1C[C@H]1CO)[NH]                           COC(=N)N1C[C@H]1CO            17.52438
  113785                         CCC1CN1C1(C)CC1                          CC[C@H]1CN1C1(C)CC1                  CC[C@H]1CN1C(C)([CH2])[CH2]            41.89596
  113896                  CCC1[NH2+]C1CC([O-])=O                       CC[C@H]1N[C@H]1CC(=O)O                 CC[C@H]1[NH2][C@H]1CC(=O)[O]            13.69932
  113901                  C[NH2+]C1CC1CC([O-])=O                       CN[C@H]1C[C@H]1CC(=O)O                 C[NH2][C@H]1C[C@H]1CC(=O)[O]            27.32290
  113914                  [NH3+]CC1CC1CC([O-])=O                       NC[C@H]1C[C@H]1CC(=O)O                 [NH3]C[C@H]1C[C@H]1CC(=O)[O]            41.94927
  113915                  [NH3+]CC1CN1CC([O-])=O                           NC[C@H]1CN1CC(=O)O                     [NH3]C[C@H]1CN1CC(=O)[O]            24.84813
  113916                  [NH3+]CC1NC1CC([O-])=O                       NC[C@H]1N[C@H]1CC(=O)O                 [NH3]C[C@H]1N[C@H]1CC(=O)[O]            27.43939
  113917                  [NH3+]CC1OC1CC([O-])=O                       NC[C@H]1O[C@H]1CC(=O)O                 [NH3]C[C@H]1O[C@H]1CC(=O)[O]            31.58076
  115031                   [NH3+]CC1OC=N[C-]1C#N                       NC[C@H]1OC=N[C@@H]1C#N                      [NH3]C[C@H]1OC=N[C]1C#N            34.75825
  115677                  CCC1C[NH2+]C1C([O-])=O                       CC[C@H]1CN[C@H]1C(=O)O                 CC[C@H]1C[NH2][C@H]1C(=O)[O]            13.05915
  115680                  CCC1[NH2+]CC1C([O-])=O                       CC[C@H]1NC[C@H]1C(=O)O                 CC[C@H]1[NH2]C[C@H]1C(=O)[O]            14.49225
  115683                   CC[NH+]1CCC1C([O-])=O                           CCN1CC[C@H]1C(=O)O                      CC[NH]1CC[C@H]1C(=O)[O]            39.06399
  115684                  C[NH2+]C1CCC1C([O-])=O                       CN[C@H]1CC[C@H]1C(=O)O                 C[NH2][C@H]1CC[C@H]1C(=O)[O]            9.386136
  115685                  CNC1C[NH2+]C1C([O-])=O                       CN[C@H]1CN[C@H]1C(=O)O                 CN[C@H]1C[NH2][C@H]1C(=O)[O]            7.453241
  115686                  C[NH2+]C1COC1C([O-])=O                       CN[C@H]1CO[C@H]1C(=O)O                 C[NH2][C@H]1CO[C@H]1C(=O)[O]            9.506853
  115691                  COC1C[NH2+]C1C([O-])=O                       CO[C@H]1CN[C@H]1C(=O)O                 CO[C@H]1C[NH2][C@H]1C(=O)[O]            36.55311
  115700                  NCC1[NH2+]CC1C([O-])=O                       NC[C@H]1NC[C@H]1C(=O)O                 NC[C@H]1[NH2]C[C@H]1C(=O)[O]            39.80570
  115701                  [NH3+]CC1OCC1C([O-])=O                       NC[C@H]1OC[C@H]1C(=O)O                 [NH3]C[C@H]1OC[C@H]1C(=O)[O]            26.43245
  115702                  OCC1C[NH2+]C1C([O-])=O                       OC[C@H]1CN[C@H]1C(=O)O                 OC[C@H]1C[NH2][C@H]1C(=O)[O]            13.48345
  115703                  OCC1[NH2+]CC1C([O-])=O                       OC[C@H]1NC[C@H]1C(=O)O                 OC[C@H]1[NH2]C[C@H]1C(=O)[O]            33.53098
  116537                  CC[NH+]=C(N)CC([O-])=O                      CCNC(=[NH2])[CH2].O=C=O                        CCNC(=[NH2])CC(=O)[O]            47.34124
  116649                  CNC=[NH+]C(C)C([O-])=O                         C[C@@H](C(=O)O)N=CNC                     C[C@@H](C(=O)[O])N[CH]NC            6.726260
  116796                    CC[NH+]=CNCC([O-])=O                                CCNC=NCC(=O)O                            CCN[CH]NCC(=O)[O]            8.211995
  116944                   C[NH2+]CC#CCC([O-])=O                       [CH2]C#C[CH2].O=C=O.NC                          C[NH2]CC#CCC(=O)[O]            34.79246
  116948                   [NH3+]CCC#CCC([O-])=O                                NCCC#CCC(=O)O                          [NH3]CCC#CCC(=O)[O]            37.51227
  117292                         CCCC(=O)NC(N)=N                              CCCC(=O)NC(=N)N                       CCCC(=O)NC(=[NH2])[NH]            11.92781
  117295                 CCNC(=[NH2+])CC([O-])=O                      CCNC(=[NH2])[CH2].O=C=O                        CCNC(=[NH2])CC(=O)[O]            47.95708
  117310                         CCOC(=O)NC(N)=N                              CCOC(=O)NC(=N)N                       CCOC(=O)NC(=[NH2])[NH]            8.519727
  117321                         COCC(=O)NC(N)=N                              COCC(=O)NC(=N)N                       COCC(=O)NC(=[NH2])[NH]            54.16500
  117324                         NC(=N)NC(=O)CCO                              NC(=N)NC(=O)CCO                       [NH]C(=[NH2])NC(=O)CCO            7.217030
  117428                   C[NH2+]CC(=O)[N-]CC#N                                CNCC(=NCC#N)O                          C[NH2]CC(=O)[N]CC#N            9.154395
  117513                 CC[NH2+]C(C#C)C([O-])=O                          CCN[C@H](C(=O)O)C#C                    CC[NH2][C@H](C(=O)[O])C#C            13.34576
  117519                         CCOC(C#N)C(N)=N                          CCO[C@H](C(=N)N)C#N                   CCO[C@H](C(=[NH2])[NH])C#N            39.60474
  117521                 C[NH2+]CC(C#C)C([O-])=O                          CNC[C@H](C(=O)O)C#C                    C[NH2]C[C@H](C(=O)[O])C#C            8.279842
  117523                 C[NH2+]CC(C#N)C([O-])=O                              C=CC#N.O=C=O.NC                    C[NH2]C[C@H](C(=O)[O])C#N            48.97368
  117530                 [NH3+]CCC(C#C)C([O-])=O                          NCC[C@H](C(=O)O)C#C                    [NH3]CC[C@H](C(=O)[O])C#C            16.12762
  117531                 [NH3+]CCC(C#N)C([O-])=O                          NCC[C@H](C(=O)O)C#N                    [NH3]CC[C@H](C(=O)[O])C#N            21.96807
  117632                CC([NH3+])(CCO)C([O-])=O                          OCC[C@](C(=O)O)(N)C                    OCC[C@](C(=O)[O])([NH3])C            19.18729
  117633                CC(O)(CC[NH3+])C([O-])=O                          C[C@](C(=O)O)(CCN)O                    C[C@](C(=O)[O])(CC[NH3])O            45.51363
  117637                CCCC(C)([NH3+])C([O-])=O                          C[C@](C(=O)O)(CCC)N                    C[C@](C(=O)[O])(CCC)[NH3]            37.90958
  117640                CC[NH2+]C(C)(C)C([O-])=O                             CCNC(C(=O)O)(C)C                       CC[NH2]C(C(=O)[O])(C)C            17.63734
  117644                C[NH2+]CC(C)(N)C([O-])=O                          C[C@](C(=O)O)(CNC)N                    C[C@](C(=O)[O])(C[NH2]C)N            18.11820
  117645                C[NH2+]CC(C)(O)C([O-])=O                          C[C@](C(=O)O)(CNC)O                    C[C@](C(=O)[O])(C[NH2]C)O            44.75427
  117648                COCC(C)([NH3+])C([O-])=O                          C[C@](C(=O)O)(COC)N                    C[C@](C(=O)[O])(COC)[NH3]            57.05961
  118175                  CC(CC[NH3+])CC([O-])=O                          NCC[C@@H](CC(=O)O)C                    [NH3]CC[C@@H](CC(=O)[O])C            27.86832
  118189                  CCCC([NH3+])CC([O-])=O                           CCC[C@H](CC(=O)O)N                     CCC[C@H](CC(=O)[O])[NH3]            8.184188
  118192                   CCC[NH+](C)CC([O-])=O                               CCCN(CC(=O)O)C                          CCC[NH](CC(=O)[O])C            11.51655
  118193                  CC[NH2+]C(C)CC([O-])=O                           C[C@H](NCC)CC(=O)O                     C[C@H]([NH2]CC)CC(=O)[O]            8.524247
  118196                   C[NH+](CCN)CC([O-])=O                               NCCN(CC(=O)O)C                          NCC[NH](CC(=O)[O])C            38.57410
  118199                   C[NH+](CCO)CC([O-])=O                               OCCN(CC(=O)O)C                          OCC[NH](CC(=O)[O])C            28.04139
  118200                  C[NH2+]CC(C)CC([O-])=O                           CNC[C@H](CC(=O)O)C                     C[NH2]C[C@H](CC(=O)[O])C            40.20444
  118201                  C[NH2+]CC(O)CC([O-])=O                           CNC[C@H](CC(=O)O)O                     C[NH2]C[C@H](CC(=O)[O])O            11.43508
  118209                  COCC([NH3+])CC([O-])=O                           COC[C@H](CC(=O)O)N                     COC[C@H](CC(=O)[O])[NH3]            66.48844
  118213                  [NH3+]C(CCO)CC([O-])=O                          OCC[C@@H](CC(=O)O)N                    OCC[C@@H](CC(=O)[O])[NH3]            8.197132
  118214                  [NH3+]CCC(O)CC([O-])=O                           NCC[C@H](CC(=O)O)O                     [NH3]CC[C@H](CC(=O)[O])O            55.51181
  118326                         CCCN(C=O)C(N)=N                              CCCN(C(=N)N)C=O                       CCCN(C(=[NH2])[NH])C=O            10.53078
  118334                         NC(=N)N(CCO)C=O                              NC(=N)N(C=O)CCO                       [NH]C(=[NH2])N(C=O)CCO            10.19490
  118419                  CCC(CC[NH3+])C([O-])=O                          NCC[C@@H](C(=O)O)CC                    [NH3]CC[C@@H](C(=O)[O])CC            44.84200
  118422                  CCC(C[NH2+]C)C([O-])=O                          CNC[C@@H](C(=O)O)CC                    C[NH2]C[C@@H](C(=O)[O])CC            44.10784
  118427                  CCCC(C[NH3+])C([O-])=O                           CCC[C@H](C(=O)O)CN                     CCC[C@H](C(=O)[O])C[NH3]            10.84951
  118430                  CCCC([NH2+]C)C([O-])=O                           CCC[C@H](C(=O)O)NC                     CCC[C@H](C(=O)[O])[NH2]C            13.59807
  118437                  CC[NH2+]C(CC)C([O-])=O                           CCN[C@H](C(=O)O)CC                     CC[NH2][C@H](C(=O)[O])CC            8.902519
  118438                  CC[NH2+]C(CO)C([O-])=O                           CCN[C@H](C(=O)O)CO                     CC[NH2][C@H](C(=O)[O])CO            13.34222
  118444                  C[NH2+]C(CCO)C([O-])=O                          OCC[C@@H](C(=O)O)NC                    OCC[C@@H](C(=O)[O])[NH2]C            12.73024
  118445                  C[NH2+]C(COC)C([O-])=O                          COC[C@@H](C(=O)O)NC                    COC[C@@H](C(=O)[O])[NH2]C            53.24094
  118446                  C[NH2+]CC(CO)C([O-])=O                           CNC[C@H](C(=O)O)CO                     C[NH2]C[C@H](C(=O)[O])CO            15.53840
  118447                  CNCC([NH2+]C)C([O-])=O                           CNC[C@H](C(=O)O)NC                     CNC[C@H](C(=O)[O])[NH2]C            7.739317
  118449                  COC(CC[NH3+])C([O-])=O                           CO[C@H](C(=O)O)CCN                     CO[C@H](C(=O)[O])CC[NH3]            28.64898
  118452                  COCC(C[NH3+])C([O-])=O                           COC[C@H](C(=O)O)CN                     COC[C@H](C(=O)[O])C[NH3]            59.73573
  118458                  [NH3+]CC(CCO)C([O-])=O                          OCC[C@@H](C(=O)O)CN                    OCC[C@@H](C(=O)[O])C[NH3]            22.49011
  118459                  [NH3+]CCC(CO)C([O-])=O                           NCC[C@H](C(=O)O)CO                     [NH3]CC[C@H](C(=O)[O])CO            18.85821
  119119                CC[NH2+]C1(CC1)C([O-])=O                             CCNC1(CC1)C(=O)O                       CC[NH2]C1(CC1)C(=O)[O]            18.02722
  119122                C[NH2+]CC1(CC1)C([O-])=O                             CNCC1(CC1)C(=O)O                       C[NH2]CC1(CC1)C(=O)[O]            16.51376
  119123                C[NH2+]CC1(CN1)C([O-])=O                          CNC[C@]1(CN1)C(=O)O                    C[NH2]C[C@]1(CN1)C(=O)[O]            13.95480
  119124                C[NH2+]CC1(CO1)C([O-])=O                          CNC[C@]1(CO1)C(=O)O                    C[NH2]C[C@]1(CO1)C(=O)[O]            10.86911
  119134                [NH3+]CCC1(CC1)C([O-])=O                             NCCC1(CC1)C(=O)O                       [NH3]CCC1(CC1)C(=O)[O]            19.06651
  119135                [NH3+]CCC1(CN1)C([O-])=O                          NCC[C@]1(CN1)C(=O)O                    [NH3]CC[C@]1(CN1)C(=O)[O]            44.29114
  119136                [NH3+]CCC1(CO1)C([O-])=O                          NCC[C@]1(CO1)C(=O)O                    [NH3]CC[C@]1(CO1)C(=O)[O]            20.12283
  119758                C[NH2+]CC1=CC(=O)[CH-]N1                      [CH2]C1=CC(=O)[CH]N1.CN                       C[NH2]Cc1cc(c[nH]1)[O]            30.19979
  119759                C[NH2+]CC1=CC(=O)O[CH-]1                              CNCC1=COC(=O)C1                       C[NH2]CC1=COC(=O)[CH]1            8.560734
  119763                [NH3+]CCC1=CC(=O)O[CH-]1                              NCCC1=COC(=O)C1                       [NH3]CCC1=COC(=O)[CH]1            15.31260
  119862                  C[NH2+]CC1=CN[CH-]C1=O                               CNCc1c[nH]cc1O                         C[NH2]Cc1c[nH]cc1[O]            20.76214
  120431                 C[NH2+]C[C-]1OC(=O)C=C1                            C=C1C=CC(=O)O1.NC                       C[NH2]CC1=C[CH]C(=O)O1            22.36278
  120435                 [NH3+]CC[C-]1OC(=O)C=C1                           NCC[C](C=C[C][O])O                       [NH3]CCC1=C[CH]C(=O)O1            45.73390
  120704                  CC[NH2+]C1CC1C([O-])=O                       CCN[C@H]1C[C@H]1C(=O)O                 CC[NH2][C@H]1C[C@H]1C(=O)[O]            46.88259
  120707                  C[NH2+]CC1CC1C([O-])=O                       CNC[C@H]1C[C@H]1C(=O)O                 C[NH2]C[C@H]1C[C@H]1C(=O)[O]            15.43511
  120708                  C[NH2+]CC1NC1C([O-])=O                       CNC[C@H]1N[C@H]1C(=O)O                 C[NH2]C[C@H]1N[C@H]1C(=O)[O]            54.64798
  120709                  C[NH2+]CC1OC1C([O-])=O                       CNC[C@H]1O[C@H]1C(=O)O                 C[NH2]C[C@H]1O[C@H]1C(=O)[O]            17.77575
  120723                  [NH3+]CCC1CC1C([O-])=O                     C=C[C@H]1C[C@H]1C(=O)O.N                 [NH3]CC[C@H]1C[C@H]1C(=O)[O]            37.69083
  120724                  [NH3+]CCC1NC1C([O-])=O                       NCC[C@H]1N[C@H]1C(=O)O                 [NH3]CC[C@H]1N[C@H]1C(=O)[O]            25.98274
  120725                  [NH3+]CCC1OC1C([O-])=O                       NCC[C@H]1O[C@H]1C(=O)O                 [NH3]CC[C@H]1O[C@H]1C(=O)[O]            25.67008
  120726                  [NH3+]CCN1CC1C([O-])=O                           NCCN1C[C@H]1C(=O)O                     [NH3]CCN1C[C@H]1C(=O)[O]            22.39634
  121013                   C[NH2+]C[C-]1NC=CC1=O                              C=C1NC=CC1=O.CN                         C[NH2]Cc1[nH]ccc1[O]            45.43455
  121426                 NC(=NCC[NH3+])C([O-])=O                              NC(=NCCN)C(=O)O                        NC(=NCC[NH3])C(=O)[O]            16.61110
  121490                    CCNC=[NH+]CC([O-])=O                                CCNC=NCC(=O)O                            CCN[CH]NCC(=O)[O]            7.630875
  121520                   CC[NH2+]CC#CC([O-])=O                                CCNCC#CC(=O)O                          CC[NH2]CC#CC(=O)[O]            11.94910
  121523                   C[NH2+]CCC#CC([O-])=O                                CNCCC#CC(=O)O                          C[NH2]CCC#CC(=O)[O]            17.94504
  121527                   [NH3+]CCCC#CC([O-])=O                                NCCCC#CC(=O)O                          [NH3]CCCC#CC(=O)[O]            37.71424
  121585                         CCCCC(=O)C(N)=N                              CCCCC(=O)C(=N)N                       CCCCC(=O)C(=[NH2])[NH]            2.751419
  121591                         CCCNC(=O)C(N)=N                              CCCNC(=O)C(=N)N                       CCCNC(=O)C(=[NH2])[NH]            11.66795
  121594                         CCCOC(=O)C(N)=N                              CCCOC(=O)C(=N)N                       CCCOC(=O)C(=[NH2])[NH]            11.53811
  121598                         CCOCC(=O)C(N)=N                              CCOCC(=O)C(=N)N                       CCOCC(=O)C(=[NH2])[NH]            10.06214
  121602                         COCCC(=O)C(N)=N                              COCCC(=O)C(=N)N                       COCCC(=O)C(=[NH2])[NH]            11.26908
  121604                         NC(=N)C(=O)CCCO                              NC(=N)C(=O)CCCO                       [NH]C(=[NH2])C(=O)CCCO            29.76994
  121605                         NC(=N)C(=O)NCCO                              NC(=N)C(=O)NCCO                       [NH]C(=[NH2])C(=O)NCCO            10.96632
  121606                         NC(=N)C(=O)OCCO                              NC(=N)C(=O)OCCO                       [NH]C(=[NH2])C(=O)OCCO            11.23990
  121611                 [NH3+]CCNC(=O)C([O-])=O                               NCCN[C]O.O=C=O                        [NH3]CCNC(=O)C(=O)[O]            52.10105
  121612                 [NH3+]CCOC(=O)C([O-])=O                              NCCOC(=O)C(=O)O                        [NH3]CCOC(=O)C(=O)[O]            19.60266
  121701                  CC[NH2+]CC(=O)[CH-]C=O                                CCNCC(=CC=O)O                         CC[NH2]CC(=O)[CH]C=O            10.04473
  121867                  CC([NH2+]CCN)C([O-])=O                           C[C@H](C(=O)O)NCCN                     C[C@H](C(=O)[O])[NH2]CCN            17.46757
  121868                  CC([NH2+]CCO)C([O-])=O                          OCCN[C@@H](C(=O)O)C                    OCC[NH2][C@@H](C(=O)[O])C            12.04668
  121869                  CC(OCC[NH3+])C([O-])=O                           C[C@H](C(=O)O)OCCN                     C[C@H](C(=O)[O])OCC[NH3]            25.30095
  121874                  CCCCC([NH3+])C([O-])=O                           CCCC[C@H](C(=O)O)N                     CCCC[C@H](C(=O)[O])[NH3]            14.69767
  121879                  CCC[NH2+]C(C)C([O-])=O                          C[C@@H](C(=O)O)NCCC                    C[C@@H](C(=O)[O])[NH2]CCC            45.28052
  121883                  CC[NH2+]CC(N)C([O-])=O                           CCNC[C@H](C(=O)O)N                     CC[NH2]C[C@H](C(=O)[O])N            17.28248
  121884                  CC[NH2+]CC(O)C([O-])=O                           CCNC[C@H](C(=O)O)O                     CC[NH2]C[C@H](C(=O)[O])O            17.54877
  121887                  CCOCC([NH3+])C([O-])=O                           CCOC[C@H](C(=O)O)N                     CCOC[C@H](C(=O)[O])[NH3]            12.96577
  121892                  C[NH2+]CCC(C)C([O-])=O                          C[C@@H](C(=O)O)CCNC                    C[C@@H](C(=O)[O])CC[NH2]C            20.31946
  121893                  C[NH2+]CCC(O)C([O-])=O                           CNCC[C@H](C(=O)O)O                     C[NH2]CC[C@H](C(=O)[O])O            45.55958
  121896                  COCCC([NH3+])C([O-])=O                           COCC[C@H](C(=O)O)N                     COCC[C@H](C(=O)[O])[NH3]            73.87043
  121902                  [NH3+]C(CCCO)C([O-])=O                          OCCC[C@@H](C(=O)O)N                    OCCC[C@@H](C(=O)[O])[NH3]            15.22609
  121903                  [NH3+]CCCC(O)C([O-])=O                           NCCC[C@H](C(=O)O)O                     [NH3]CCC[C@H](C(=O)[O])O            42.54069
  122776                   [NH3+]CCC[N-]C(=O)C#N                                NCCCN=C(C#N)O                          [NH3]CCC[N]C(=O)C#N            60.42520
  123094                    CCCC[NH2+]CC([O-])=O                                 CCCCNCC(=O)O                           CCCC[NH2]CC(=O)[O]            10.53902
  123097                    CCC[NH2+]CCC([O-])=O                                 CCCNCCC(=O)O                           CCC[NH2]CCC(=O)[O]            17.32215
  123100                    CC[NH2+]CCCC([O-])=O                                 CCNCCCC(=O)O                           CC[NH2]CCCC(=O)[O]            30.30552
  123108                    C[NH2+]CCCCC([O-])=O                                 CNCCCCC(=O)O                           C[NH2]CCCCC(=O)[O]            37.95747
  123109                    CNCC[NH2+]CC([O-])=O                                 CNCCNCC(=O)O                           CNCC[NH2]CC(=O)[O]            10.82566
  123110                    C[NH2+]CCOCC([O-])=O                                 CNCCOCC(=O)O                           C[NH2]CCOCC(=O)[O]            21.36842
  123118                    COCC[NH2+]CC([O-])=O                                 COCCNCC(=O)O                           COCC[NH2]CC(=O)[O]            72.06222
  123127                    [NH3+]CCCOCC([O-])=O                                 NCCCOCC(=O)O                           [NH3]CCCOCC(=O)[O]            37.03805
  123128                    NCC[NH2+]CCC([O-])=O                                 NCCNCCC(=O)O                           NCC[NH2]CCC(=O)[O]            18.64234
  123130                    OCCC[NH2+]CC([O-])=O                                 OCCCNCC(=O)O                           OCCC[NH2]CC(=O)[O]            13.02798
  123131                    OCC[NH2+]CCC([O-])=O                                 OCCNCCC(=O)O                           OCC[NH2]CCC(=O)[O]            21.13191
  123270                       C1C2C3OC22CC1CC32                     O=C1C[C@@H]2C[C@H]1C=CC2     C1[C@@H]2C[C@H]3[C@@H]4[C@H]1[C@@]3(C2)O            50.46619
  123271                       C1C2C3OC22CC1OC32                     O=C1C[C@@H]2O[C@H]1C=CC2         O1[C@H]2C[C]3[C@@H]1[C@@H](C2)[CH]O3            43.27586
  123272                       C1C2OC3C4NC13C4O2                   C1=CO[C@@H]2C[C](N1)[CH]O2     O1[C@@H]2O[C@H]3[C@@H]4[C@H]1[C@@]3(C2)N            38.86119
  123273                       C1C2OC3C4OC13C4O2                     O=C1C[C@@H]2O[C@H]1C=CO2     O1[C@@H]2O[C@H]3[C@@H]4[C@H]1[C@@]3(C2)O            34.57558
  123545                       C1C2CC1C1=C2ON=N1              [N][N][C]1[C@@H]2C[C@H](C1=O)C2                   n1oc2c(n1)[C@H]1C[C@@H]2C1            31.69372
  123568                     C1C2CC3=C(ON=N3)N12                   [N][N][C]1C[C@H]2N(C1=O)C2                      n1nc2c(o1)N1[C@H](C2)C1            58.75800
  123589                       C1C2CN1C1=C2N=NO1                  [N][N][C]1[C@@H]2CN(C1=O)C2                       n1nc2c(o1)N1C[C@@H]2C1            60.91549
  123593                       C1C2CN1C1=C2ON=N1                  [N][N][C]1N2C[C@@H](C1=O)C2                       n1nc2c(o1)[C@@H]1CN2C1            59.96188
  123616                       C1C2N1CC1=C2N=NO1                  [N][N][C]1C(=O)CN2[C@@H]1C2                         C1N2C[C@@H]2c2c1onn2            57.99068
  123620                       C1C2N1CC1=C2ON=N1                  [N][N][C]1CN2[C@@H](C1=O)C2                     n1nc2c(o1)[C@@H]1N(C2)C1            58.33869
  123630                       C1C2NC1C1=C2ON=N1              [N][N][C]1[C@@H]2C[C@H](C1=O)N2                   n1oc2c(n1)[C@@H]1C[C@H]2N1            57.16920
  123642                       C1C2NC2C2=C1ON=N2               [N][N][C]1[C@@H]2N[C@@H]2CC1=O                      C1[C@H]2N[C@H]2c2c1onn2            31.68344
  123655                     C1C2NC3=C(N=NO3)C12                 [N][N][C]1[C@H]2C[C@H]2NC1=O                     C1[C@H]2[C@@H]1Nc1c2nno1            56.64450
  123674                       C1C2OC1C1=C2ON=N1              [N][N][C]1[C@@H]2C[C@H](C1=O)O2                   n1oc2c(n1)[C@@H]1C[C@H]2O1            59.13400
  123686                       C1C2OC2C2=C1ON=N2               [N][N][C]1[C@@H]2O[C@@H]2CC1=O                      C1[C@H]2O[C@H]2c2c1onn2            59.95307
  123699                     C1C2OC3=C(N=NO3)C12                 [N][N][C]1[C@H]2C[C@H]2OC1=O                     C1[C@H]2[C@@H]1Oc1c2nno1            47.61208
  123902                       C1CNC2=C(C1)N=NO2                           [N][N][C]1CCCNC1=O                              C1CNc2c(C1)nno2            56.80271
  123908                       C1CNC2=C(N1)ON=N2                           [N][N][C]1NCCNC1=O                              C1CNc2c(N1)onn2            55.71959
  123965                        C1N=CNC2=C1N=NO2                          [N][N][C]1CN=CNC1=O                             C1=NCc2c(N1)onn2            55.75940
  123998                      C1NC2=C(C=C1)N=NO2                         [N][N]C1=C[CH]CNC1=O                             C1C=Cc2c(N1)onn2            54.84908
  124034                      C1OC2=C(C=C1)N=NO2                         [N][N]C1=C[CH]COC1=O                             C1C=Cc2c(O1)onn2            45.86644
  124122                        CC#CC1=C(N)ON=N1                        [N][N][C](C(=O)N)C#CC                                 CC#Cc1nnoc1N            30.49136
  124168                        CC#CC1=NOC(=N)O1                       CC#CC1=NO[C@H](O1)[NH]                              CC#Cc1noc(=N)o1            25.28296
  124222                        CC(=N)OC1=CN=NO1                   [N][N][CH]C(=O)O[C]([NH])C                               CC(=N)Oc1cnno1            42.41241
  124250                      CC(=O)C1=C(N)ON=N1                      [N][N][C](C(=O)N)C(=O)C                               CC(=O)c1nnoc1N            31.66446
  124284                      CC(=O)C1=NOC(=N)O1                    CC(=O)C1=NO[C@@H](O1)[NH]                            CC(=O)c1noc(=N)o1            27.44782
  124332                        CC(=O)N1C=NNC1=N                       CC(=O)N1C=NN[C@H]1[NH]                           CC(=O)n1cn[nH]c1=N            2.793112
  124334                        CC(=O)N1C=NOC1=N                      CC(=O)N1C=NO[C@@H]1[NH]                              CC(=O)n1cnoc1=N            6.004858
  124344                        CC(=O)N1N=CNC1=N                     CC(=O)N1[C@H]([NH])NC=N1                           CC(=O)n1nc[nH]c1=N            2.725804
  124346                        CC(=O)N1N=COC1=N                     CC(=O)N1[C@H]([NH])OC=N1                              CC(=O)n1ncoc1=N            2.847867
  124353                        CC(=O)N1N=NNC1=N                     CC(=O)N1[C@H]([NH])NN=N1                           CC(=O)n1nn[nH]c1=N            2.735223
  124355                        CC(=O)N1N=NOC1=N                     CC(=O)N1[C@H]([NH])ON=N1                              CC(=O)n1nnoc1=N            27.07196
  124463               CC(C)([NH3+])C1=CN=N[N-]1                           CC(c1cnn[nH]1)(N)C                       CC(c1nn[nH]c1)([NH3])C            8.715493
  124464               CC(C)([NH3+])C1=NC=N[N-]1                           CC(c1[nH]cnn1)(N)C                       CC(c1[nH]cnn1)([NH3])C            21.47286
  124465               CC(C)([NH3+])C1=N[N-]N=N1                           CC(c1nnn[nH]1)(N)C                       CC(c1nnn[nH]1)([NH3])C            21.22137
  124547                       CC(C)C1=NOC(=N)O1                      CC(C1=NO[C@H](O1)[NH])C                             CC(c1noc(=N)o1)C            26.69419
  124597                         CC(C)N1C=NOC1=N                        CC(N1C=NO[C@H]1[NH])C                               CC(n1cnoc1=N)C            5.979252
  124609                         CC(C)N1N=COC1=N                        CC(N1N=CO[C@H]1[NH])C                               CC(n1ncoc1=N)C            1.734026
  124617                         CC(C)N1N=NNC1=N                       CC(N1N=NN[C@@H]1[NH])C                            CC(n1nn[nH]c1=N)C            8.576844
  124619                         CC(C)N1N=NOC1=N                        CC(N1N=NO[C@H]1[NH])C                               CC(n1nnoc1=N)C            55.67262
  124722               CC([NH3+])C1=C([O-])C=NN1                              CC=C1NN=CC1=O.N                 C[C@H](c1c([O])cn[nH]1)[NH3]            48.58115
  124723               CC([NH3+])C1=C([O-])C=NO1                              CC=C1ON=CC1=O.N                      C[C@H](c1oncc1[O])[NH3]            38.55551
  124724               CC([NH3+])C1=C([O-])N=NO1                              CC=C1ON=NC1=O.N                    C[C@H]([C]1ON=NC1=O)[NH3]            38.58914
  124725               CC([NH3+])C1=C([O-])NN=N1                         C[C@H](c1nn[nH]c1O)N                       C[C@H](C1NNNC1=O)[NH3]            23.55087
  124726               CC([NH3+])C1=C([O-])ON=C1                            C[C@H](c1cnoc1O)N                    C[C@H]([C]1C=NOC1=O)[NH3]            16.15444
  124727               CC([NH3+])C1=C([O-])ON=N1                            C[C@H](c1nnoc1O)N                    C[C@H](c1n[nH]oc1=O)[NH3]            25.17787
  124731               CC([NH3+])C1=N[N-]C(=N)O1                         C[CH]c1nnc(o1)[NH].N                   [NH]c1nnc(o1)[C@H]([NH3])C            47.38680
  124732               CC([NH3+])C1=N[N-]C(=O)O1                            CC=C1OC(=O)N=N1.N                  C[C@H](c1n[nH]c(=O)o1)[NH3]            46.50523
  124733               CC([NH3+])C1=N[N-]C(O)=N1                       C[C@H](c1nc(n[nH]1)O)N                   C[C@H](c1nc(n[nH]1)O)[NH3]            23.74031
  124734                 CC([NH3+])C1=NNC=C1[O-]                         C[C@H](c1n[nH]cc1O)N                   C[C@H](c1n[nH]cc1[O])[NH3]            34.52786
  124735               CC([NH3+])C1=NOC(=N)[N-]1                  [NH][C@H]1ON=C(N1)[C@H](N)C                   [NH]c1onc(n1)[C@H]([NH3])C            7.975602
  124736               CC([NH3+])C1=NOC([O-])=C1                      C[C@H](c1cc(=O)o[nH]1)N                 C[C@H](C1=NOC(=O)[CH]1)[NH3]            11.58230
  124738                 CC([NH3+])C1=NOC=C1[O-]                            C[C@H](c1nocc1O)N                      C[C@H](c1nocc1[O])[NH3]            34.49724
  124739                 CC([NH3+])C1=NON=C1[O-]                            C[C@H](c1nonc1O)N                    C[C@H](c1no[nH]c1=O)[NH3]            10.59633
  124803                       CC(O)C1=NOC(=N)O1                  C[C@H](C1=NO[C@H](O1)[NH])O                         C[C@H](c1noc(=N)o1)O            26.63705
  124935                      CC1=C(C)C(=O)N=NO1                       [O][C][C](C(=O)C)C.N#N                               Cc1c(=O)nnoc1C            39.43483
  125003                      CC1=C(N)C(=N)C=NN1                             NC1C([NH])CNNC1C                       NC1=C([NH])C=NN[C@H]1C            39.70078
  125007                      CC1=C(N)C(=N)NN=C1                       NC1=C([NH])NN=C[C@H]1C                            Cc1cn[nH]c(=N)c1N            2.830759
  125008                      CC1=C(N)C(=N)NN=N1                             NC1C(C)NNNC1[NH]                        N=C1N[N]N=C([C@H]1N)C            23.92266
  125055                        CC1=C(N)ON=NC1=O                       [O][C][C](C(=O)N)C.N#N                               O=c1nnoc(c1C)N            52.99607
  125057                      CC1=C(N=NN1)C(N)=N                          Cc1c(nn[nH]1)C(=N)N                   Cc1c(nn[nH]1)C(=[NH2])[NH]            47.55438
  125062                      CC1=C(N=NO1)C(N)=N                               Cc1onnc1C(=N)N                        Cc1onnc1C(=[NH2])[NH]            25.93398
  125103                      CC1=C(O)C(=N)C=NN1                             [NH]C1CNNC(C1O)C                      C[C@@H]1NN=CC(=C1O)[NH]            39.40901
  125104                      CC1=C(O)C(=N)NN=C1                     [NH]C1=C(O)[C@H](C=NN1)C                            Cc1cn[nH]c(=N)c1O            3.489622
  125109               CC1=C([O-])C(C[NH3+])=NN1                             NCc1n[nH]c(c1O)C                       [NH3]Cc1n[nH]c(c1[O])C            27.18014
  125110               CC1=C([O-])C(C[NH3+])=NO1                                NCc1noc(c1O)C                          [NH3]Cc1noc(c1[O])C            10.98772
  125117                        CC1=C(O)N=NOC1=N                       [NH]C1=C(C)C(=N[N]O1)O                       N=C1O[N]N=C([C@@H]1C)O            2.099035
  125123                        CC1=C(O)NN=CC1=N                      O[C@@H]1NN=CC(=C1C)[NH]                            N=c1cn[nH]c(c1C)O            33.96816
  125125                 CC1=C([O-])ON=C1C[NH3+]                            NCc1[nH]oc(=O)c1C                        C[C]1C(=NOC1=O)C[NH3]            10.71884
  125138                      CC1=C(ON=C1)C(N)=N                               Cc1cnoc1C(=N)N                        Cc1cnoc1C(=[NH2])[NH]            7.263924
  125151                      CC1=C(ON=N1)C(N)=N                               NC(=N)c1onnc1C                        [NH]C(=[NH2])c1onnc1C            48.64669
  125226                      CC1=CC(=NO1)C(N)=N                             Cc1cc(no1)C(=N)N                      Cc1cc(no1)C(=[NH2])[NH]            5.811819
  125259                        CC1=CC(O)=NNC1=N                         OC1=NNC(=C(C1)C)[NH]                            Cc1cc(O)n[nH]c1=N            2.231713
  125276                      CC1=CC2=C(N1)ON=N2                        [N][N]C1=C[C](NC1=O)C                           Cc1cc2c([nH]1)onn2            57.09374
  125284                      CC1=CC2=C(ON=N2)O1                        [N][N]C1=C[C](OC1=O)C                              Cc1cc2c(o1)onn2            49.38216
  125361                        CC1=CNC2=C1N=NO2                       [N][N]C1=C(C)[CH]NC1=O                             Cc1c[nH]c2c1nno2            57.89223
  125369                        CC1=CNN=C(C)C1=N                           [NH]C1=C(C)CNN=C1C                            Cc1c[nH]nc(c1=N)C            10.09472
  125371                        CC1=CNN=C(N)C1=N                           [NH]C1=C(C)CNN=C1N                            N=c1c(C)c[nH]nc1N            1.830345
  125373                        CC1=CNN=C(O)C1=N                         CC1=C([NH])C(=NNC1)O                            N=c1c(C)c[nH]nc1O            1.927585
  125389                        CC1=COC2=C1N=NO2                       [N][N]C1=C(C)[CH]OC1=O                                Cc1coc2c1nno2            44.77601
  125401                        CC1=CON=C1C(N)=N                               Cc1conc1C(=N)N                        Cc1conc1C(=[NH2])[NH]            5.846809
  125415                      CC1=NC(=N)C(C)=NN1                     C[C@H]1NN=C(C(=N1)[NH])C                          Cc1[nH]nc(c(=N)n1)C            47.44721
  125417                      CC1=NC(=N)C(N)=NN1                     C[C@H]1NN=C(C(=N1)[NH])N                            N=c1nc(C)[nH]nc1N            44.75406
  125421                      CC1=NC(=NN1)C(N)=N                          NC(=N)c1n[nH]c(n1)C                   [NH]C(=[NH2])c1n[nH]c(n1)C            21.08567
  125426                      CC1=NC(=NO1)C(N)=N                             Cc1onc(n1)C(=N)N                      Cc1onc(n1)C(=[NH2])[NH]            9.039357
  125471                      CC1=NC2=C(ON=N2)O1                      CC1=N[C](C(=O)O1)[N][N]                              Cc1nc2c(o1)onn2            56.38860
  125494                      CC1=NN(C=O)C(=N)N1                    CC1=NN([C@@H](N1)[NH])C=O                         Cc1nn(c(=N)[nH]1)C=O            7.815235
  125495                      CC1=NN(C=O)C(=N)O1                    CC1=NN([C@@H](O1)[NH])C=O                            Cc1nn(c(=N)o1)C=O            2.852811
  125577                      CC1=NNC(=N)C(N)=C1                         CC1=NNC(=C(C1)N)[NH]                          Cc1cc(N)c(=N)[nH]n1            2.717974
  125579                      CC1=NNC(=N)C(O)=C1                         CC1=NNC(=C(C1)O)[NH]                          Cc1cc(O)c(=N)[nH]n1            34.63338
  125582                        CC1=NNC(=N)N1C=O                       CC1=NN[C@H](N1C=O)[NH]                           Cc1n[nH]c(=N)n1C=O            3.228990
  125583                        CC1=NNC(=N)N=C1C                           [NH]C1NNC(C(N1)C)C                    [NH]C1=N[C@@H](C(=NN1)C)C            32.23109
  125619                 CC1=NNC(C[NH3+])=C1[O-]                            C=C1NN=C(C1=O)C.N                       [NH3]Cc1[nH]nc(c1[O])C            40.24407
  125627                        CC1=NNC(N)=CC1=N                      CC1=NN[C@@H](C=C1[NH])N                            N=c1cc(N)[nH]nc1C            32.70774
  125635                        CC1=NNC(O)=CC1=N                      CC1=NN[C@@H](C=C1[NH])O                            N=c1cc(O)[nH]nc1C            32.81531
  125636                        CC1=NNC(O)=NC1=N                     O[C@H]1NN=C(C(=N1)[NH])C                            N=c1nc(O)[nH]nc1C            27.97519
  125664                        CC1=NNC=C(N)C1=N                           [NH]C1=C(N)CNN=C1C                            N=c1c(N)c[nH]nc1C            39.44649
  125666                        CC1=NNC=C(O)C1=N                         OC1=C([NH])C(=NNC1)C                            N=c1c(O)c[nH]nc1C            9.891252
  125682                        CC1=NNN=C1C(N)=N                            Cc1n[nH]nc1C(=N)N                     Cc1n[nH]nc1C(=[NH2])[NH]            3.262219
  125696                      CC1=NOC(=C1)C(N)=N                             Cc1cc(on1)C(=N)N                      Cc1cc(on1)C(=[NH2])[NH]            10.27152
  125714                        CC1=NOC(=N)N1C=O                      CC1=NO[C@@H](N1C=O)[NH]                              Cc1noc(=N)n1C=O            6.081109
  125720                      CC1=NOC(=N1)C(N)=N                             Cc1nc(on1)C(=N)N                      Cc1nc(on1)C(=[NH2])[NH]            9.995956
  125759                 CC1=NOC(C[NH3+])=C1[O-]                            C=C1ON=C(C1=O)C.N                          [NH3]Cc1onc(c1[O])C            39.82085
  125775                 CC1=NOC([O-])=C1C[NH3+]                                NCc1c(O)onc1C                        [NH3]C[C]1C(=NOC1=O)C            12.73255
  125793                        CC1=NOC2=C1N=NO2                        [N][N][C]1C(=NOC1=O)C                                Cc1noc2c1nno2            45.50016
  125810                        CC1=NOC=C1C(N)=N                               Cc1nocc1C(=N)N                        Cc1nocc1C(=[NH2])[NH]            5.137824
  125828                        CC1=NON=C1C(N)=N                               Cc1nonc1C(=N)N                        Cc1nonc1C(=[NH2])[NH]            7.137721
  125905                       CC1CC2=C(N1)ON=N2                   C[C@H]1C[C](C(=O)N1)[N][N]                          C[C@H]1Cc2c(N1)onn2            56.34806
  125917                       CC1CC2=C(ON=N2)O1                   C[C@H]1C[C](C(=O)O1)[N][N]                          C[C@H]1Cc2c(O1)onn2            49.36447
  125936                       CC1CC2=NOC(=N)N12                 C[C@H]1CC2=NO[C@@H](N12)[NH]                         C[C@H]1Cc2n1c(=N)on2            9.939406
  125982                         CC1CN2C1=NOC2=N                   [NH][C@H]1ON=C2N1C[C@@H]2C                           C[C@H]1Cn2c1noc2=N            7.548125
  126008                         CC1CNC2=C1N=NO2                     C[C@H]1CNC(=O)[C]1[N][N]                            C[C@H]1CNc2c1nno2            57.95660
  126025                         CC1COC2=C1N=NO2                     C[C@H]1COC(=O)[C]1[N][N]                            C[C@H]1COc2c1nno2            44.71438
  126081                       CC1OC2=C(O1)N=NO2                  C[C@@H]1O[C](C(=O)O1)[N][N]                          C[C@H]1Oc2c(O1)nno2            51.06857
  126089                         CC1OCC2=C1N=NO2                     C[C@H]1OCC(=O)[C]1[N][N]                            C[C@H]1OCc2c1nno2            61.77216
  126093                         CC1OCC2=C1ON=N2                     C[C@H]1OC[C](C1=O)[N][N]                            C[C@H]1OCc2c1onn2            59.20042
  126165                 CCC([NH3+])C1=CN=N[N-]1                         CC[C@H](c1cnn[nH]1)N                     CC[C@H](c1c[nH]nn1)[NH3]            8.130128
  126166                 CCC([NH3+])C1=NC=N[N-]1                         CC[C@H](c1ncn[nH]1)N                     CC[C@H](c1nnc[nH]1)[NH3]            56.15040
  126167                 CCC([NH3+])C1=N[N-]N=N1                         CC[C@H](c1nnn[nH]1)N                     CC[C@H](c1nnn[nH]1)[NH3]            24.73661
  126282                        CCC1=CC(=N)NN=C1                      CC[C@@H]1C=C([NH])NN=C1                            CCc1cc(=N)[nH]nc1            2.390406
  126292                        CCC1=CC(=O)N=NO1                        [O][C][CH]C(=O)CC.N#N                               CCc1cc(=O)nno1            54.80736
  126324                          CCC1=CN=NNC1=N                               CCC1CNNNC1[NH]                          CC[C@H]1C=N[N]NC1=N            2.856076
  126347                          CCC1=CON=NC1=O                         CC[C](C=O)[C][O].N#N                                 CCc1connc1=O            40.80952
  126348                        CCC1=NC(=N)C=NN1                      CC[C@@H]1NN=CC(=N1)[NH]                            CCc1nc(=N)cn[nH]1            2.016735
  126350                        CCC1=NC(=N)N=NN1                      CCC1=N[C@@H](N=NN1)[NH]                             CCC1NNNC(N1)[NH]            32.64876
  126351                        CCC1=NC(=N)N=NO1                        [NH][C][N]C(=O)CC.N#N                      CC[C@@H]1ON=NC(=N1)[NH]            62.67674
  126352                        CCC1=NC(=N)NN=C1                             CCC1CNNC(N1)[NH]                      CC[C@@H]1C=NNC(=N1)[NH]            33.25959
  126360                        CCC1=NC(=O)N=NO1                             CCC(=O)N=C=O.N#N                               CCc1nc(=O)nno1            66.02965
  126385                       CCC1=NN(C)C(=N)O1                     CCC1=NN([C@@H](O1)[NH])C                             CCc1nn(c(=N)o1)C            9.987410
  126412                        CCC1=NNC(=N)N=C1                             CCC1CNC(NN1)[NH]                           CCC1=NNC(=NC1)[NH]            2.837793
  126439                          CCC1=NNC=NC1=N                             CCC1=NNCN=C1[NH]                              CCc1n[nH]cnc1=N            28.59388
  126453                         CCC1=NOC(=N)N1C                       CN1[C@@H]([NH])ON=C1CC                               Cn1c(CC)noc1=N            36.58387
  126567                         CCCC1=NOC(=N)O1                        CCCC1=NO[C@H](O1)[NH]                               CCCc1noc(=N)o1            24.26802
  126617                           CCCN1C=NOC1=N                         CCCN1C=NO[C@@H]1[NH]                                 CCCn1cnoc1=N            5.906774
  126629                           CCCN1N=COC1=N                       CCCN1[C@@H]([NH])OC=N1                                 CCCn1ncoc1=N            9.369089
  126637                           CCCN1N=NNC1=N                       CCCN1[C@@H]([NH])NN=N1                              CCCn1nn[nH]c1=N            2.078605
  126639                           CCCN1N=NOC1=N                       CCCN1[C@@H]([NH])ON=N1                                 CCCn1nnoc1=N            54.06481
  126697                         CCN1C(=N)NN=C1O                       CCN1[C@@H]([NH])NN=C1O                            CCn1c(O)n[nH]c1=N            2.809144
  126698                         CCN1C(=N)ON=C1C                        CCN1[C@H]([NH])ON=C1C                               CCn1c(C)noc1=N            7.740950
  126699                         CCN1C(=N)ON=C1N                       CCN1[C@@H]([NH])ON=C1N                               CCn1c(N)noc1=N            6.191444
  126700                         CCN1C(=N)ON=C1O                        CCN1[C@H]([NH])ON=C1O                               CCn1c(O)noc1=N            37.61074
  126740                        CCN1C=NC(=N)C=N1                           CCN1CN=C(C=N1)[NH]                               CCn1cnc(=N)cn1            2.328766
  126741                        CCN1C=NC(=N)N=N1                      CCN1C=N[C@@H](N=N1)[NH]                             CCN1CNC(NN1)[NH]            3.181335
  126763                         CCN1N=C(C)OC1=N                       CCN1N=C(O[C@@H]1[NH])C                               CCn1nc(oc1=N)C            2.687187
  126774                         CCN1N=C(N)OC1=N                     CCN1[C@@H]([NH])OC(=N1)N                               CCn1nc(oc1=N)N            2.479838
  126783                         CCN1N=C(O)NC1=N                     CCN1[C@@H]([NH])NC(=N1)O                            CCn1nc([nH]c1=N)O            2.165920
  126785                         CCN1N=C(O)OC1=N                     CCN1[C@@H]([NH])OC(=N1)O                               CCn1nc(oc1=N)O            2.612617
  126816                          CCN1N=CC=NC1=N                               CCN1NCCNC1[NH]                             CCN1N=CCN=C1[NH]            2.528942
  126829                        CCN1N=NC(=N)N=N1                       CCN1N=N[C@H](N=N1)[NH]                             CCN1NNC(NN1)[NH]            24.40873
  126858                         CCN1N=NN(C)C1=N                       CCN1N=NN([C@@H]1[NH])C                               CCn1nnn(c1=N)C            8.538143
  126865                          CCN=C1C=CON=N1                          CC[N][C][CH]C=O.N#N                            CC[N]C1=N[N]OC=C1            63.14001
  126866                          CCN=C1C=NNC=N1                              CC[N]C1=NCNN=C1                              CCN=c1cn[nH]cn1            8.122272
  126873                          CCN=C1N=CON=N1                           CC[N][C][N]C=O.N#N                            CC[N]C1=N[N]OC=N1            53.57573
  126880                          CCN=C1NN=CC=N1                                CC[N]C1NCCNN1                              CC[N]C1=NCC=NN1            3.171947
  126962                         CCNC1=NOC(=N)N1                        CCNC1=NO[C@H](N1)[NH]                            CCNc1noc(=N)[nH]1            6.249637
  126963                         CCNC1=NOC(=N)O1                        CCNC1=NO[C@H](O1)[NH]                               CCNc1noc(=N)o1            25.83191
  127028                         CCOC1=NNC(=N)N1                       CCOC1=NN[C@@H](N1)[NH]                         CCOc1n[nH]c(=N)[nH]1            2.010011
  127040                         CCOC1=NOC(=N)O1                        CCOC1=NO[C@H](O1)[NH]                               CCOc1noc(=N)o1            26.25461
  127083                       CN(C)C1=C(N)ON=N1                       [N][N][C](C(=O)N)N(C)C                                CN(c1nnoc1N)C            54.71929
  127134                       CN(C)C1=NOC(=N)N1                     [NH][C@@H]1ON=C(N1)N(C)C                          CN(c1noc(=N)[nH]1)C            6.914161
  127135                       CN(C)C1=NOC(=N)O1                      [NH][C@H]1ON=C(O1)N(C)C                             CN(c1noc(=N)o1)C            29.27640
  127193                        CN1C(=N)NN=C1C#N                       CN1[C@H]([NH])NN=C1C#N                           Cn1c(n[nH]c1=N)C#N            2.363659
  127194                        CN1C(=N)NN=C1C=O                       CN1[C@H]([NH])NN=C1C=O                           Cn1c(C=O)n[nH]c1=N            2.498402
  127196                        CN1C(=N)NN=NC1=N                  [NH][C@@H]1N[N]N=C(N1C)[NH]                           N=c1nn[nH]c(=N)n1C            41.20233
  127198                        CN1C(=N)ON=C1C#C                       CN1[C@H]([NH])ON=C1C#C                              Cn1c(noc1=N)C#C            33.11403
  127199                        CN1C(=N)ON=C1C#N                       CN1[C@H]([NH])ON=C1C#N                              Cn1c(noc1=N)C#N            33.01929
  127200                        CN1C(=N)ON=C1C=O                       CN1[C@H]([NH])ON=C1C=O                              Cn1c(C=O)noc1=N            33.66805
  127201                         CN1C(=N)ON=C1CN                       NCC1=NO[C@@H](N1C)[NH]                               Cn1c(CN)noc1=N            36.41390
  127202                         CN1C(=N)ON=C1CO                        CN1[C@H]([NH])ON=C1CO                               Cn1c(CO)noc1=N            34.32739
  127205                        CN1C(=N)ON=NC1=N                  [NH][C@@H]1O[N]N=C(N1C)[NH]                            [NH]C1NNOC(=N)N1C            3.752689
  127251                      CN1C=C(N)C(=N)C=N1                           CN1NCC(C(C1)N)[NH]                         CN1CC(=C(C=N1)[NH])N            2.377939
  127261                      CN1C=C(N=N1)C(N)=N                             Cn1cc(nn1)C(=N)N                      Cn1cc(nn1)C(=[NH2])[NH]            26.80012
  127271                      CN1C=C(O)C(=N)C=N1                           CN1NCC(C(C1)O)[NH]                         CN1CC(=C(C=N1)[NH])O            3.070615
  127274               CN1C=C([O-])C(C[NH3+])=N1                                NCc1nn(cc1O)C                          [NH3]Cc1nn(cc1[O])C            12.69895
  127324                        CN1C=CC2=C1ON=N2                       [N][N]C1=C[CH]N(C1=O)C                                Cn1ccc2c1onn2            30.16206
  127328                      CN1C=NC(=N)C(C)=N1                         CN1CN=C(C(=N1)C)[NH]                             Cn1cnc(=N)c(n1)C            8.826080
  127329                      CN1C=NC(=N)C(N)=N1                         CN1CN=C(C(=N1)N)[NH]                             Cn1cnc(=N)c(n1)N            35.78008
  127331                      CN1C=NC(=N1)C(N)=N                             Cn1cnc(n1)C(=N)N                      Cn1cnc(n1)C(=[NH2])[NH]            2.684615
  127356                        CN1C=NC2=C1ON=N2                        CN1C=N[C](C1=O)[N][N]                                Cn1cnc2c1onn2            54.36084
  127362                        CN1C=NN(C=O)C1=N                       CN1C=NN([C@H]1[NH])C=O                              Cn1cnn(c1=N)C=O            2.817618
  127395                       CN1CC2=C(C1)N=NO2                       CN1C[C](C(=O)C1)[N][N]                              CN1Cc2c(C1)nno2            60.87172
  127407                         CN1CCC2=C1ON=N2                         CN1CC[C](C1=O)[N][N]                                CN1CCc2c1onn2            61.88357
  127434                        CN1N=C(C)C=CC1=N                         CC1=NN(C(=CC1)[NH])C                               Cn1nc(C)ccc1=N            9.061714
  127436                        CN1N=C(C)C=NC1=N                           CC1CNC(N(N1)C)[NH]                         CC1=NN(C(=NC1)[NH])C            2.635913
  127458                         CN1N=C(CN)OC1=N                      NCC1=NN([C@H](O1)[NH])C                               Cn1nc(oc1=N)CN            2.522457
  127466                         CN1N=C(CO)OC1=N                     CN1[C@@H]([NH])OC(=N1)CO                               Cn1nc(oc1=N)CO            2.391212
  127492                        CN1N=C(N)N=CC1=N                       CN1N=C(N)N=C[C@H]1[NH]                               Cn1nc(N)ncc1=N            10.31559
  127518                        CN1N=C(O)C=CC1=N                         OC1=NN(C(=CC1)[NH])C                               Cn1nc(O)ccc1=N            2.707644
  127520                       CN1N=C(O)N(C)C1=N                     CN1N=C(N([C@@H]1[NH])C)O                             Oc1nn(c(=N)n1C)C            3.265609
  127528                        CN1N=C(OC1=N)C#C                    CN1[C@@H]([NH])OC(=N1)C#C                              Cn1nc(oc1=N)C#C            2.011891
  127529                        CN1N=C(OC1=N)C#N                    CN1[C@@H]([NH])OC(=N1)C#N                              Cn1nc(oc1=N)C#N            2.069116
  127530                        CN1N=C(OC1=N)C=O                     CN1[C@H]([NH])OC(=N1)C=O                              Cn1nc(oc1=N)C=O            2.545419
  127543                        CN1N=C2ON=NC2=N1                         CN1NC(C(=O)N1)[N][N]                              Cn1nc2c(n1)nno2            54.46701
  127548                        CN1N=CC(=N)N=C1C                     [NH]C1=N[C@H](N(N=C1)C)C                             N=c1cnn(c(n1)C)C            44.50394
  127549                        CN1N=CC(=N)N=C1O                     [NH]C1=N[C@H](N(N=C1)C)O                             N=c1cnn(c(n1)O)C            2.020019
  127553                      CN1N=CC(=N1)C(N)=N                             Cn1nc(cn1)C(=N)N                      Cn1nc(cn1)C(=[NH2])[NH]            2.966952
  127581                        CN1N=CC(C)=CC1=N                     C[C@H]1C=NN(C(=C1)[NH])C                             Cc1cnn(c(=N)c1)C            2.479666
  127583                        CN1N=CC(C)=NC1=N                           CC1CNN(C(N1)[NH])C                    C[C@@H]1C=NN(C(=N1)[NH])C            2.571516
  127599                        CN1N=CC(N)=CC1=N                      CN1N=C[C@@H](C=C1[NH])N                               Cn1ncc(cc1=N)N            2.458569
  127606                 CN1N=CC([O-])=C1C[NH3+]                            CN1N=CC(=O)C1=C.N                          Cn1ncc(c1C[NH3])[O]            42.66530
  127608                        CN1N=CC(O)=CC1=N                       CN1N=C[C@H](C=C1[NH])O                               Cn1ncc(cc1=N)O            2.361002
  127634                        CN1N=CC2=C1ON=N2                        CN1N=C[C](C1=O)[N][N]                                Cn1ncc2c1onn2            38.23005
  127635                        CN1N=CC=C(C)C1=N                         CC1=C([NH])N(N=CC1)C                               Cc1ccnn(c1=N)C            8.665598
  127637                        CN1N=CC=C(N)C1=N                           [NH]C1=C(N)CC=NN1C                               Nc1ccnn(c1=N)C            8.454195
  127639                        CN1N=CC=C(O)C1=N                         OC1=C([NH])N(N=CC1)C                               Oc1ccnn(c1=N)C            8.452470
  127653                        CN1N=CN(C=O)C1=N                    CN1[C@@H]([NH])N(C=N1)C=O                              Cn1ncn(c1=N)C=O            6.577947
  127691                        CN1N=NC(=N)N=C1C                     [NH][C@H]1N=NN(C(=N1)C)C                           [NH]C1NNN(C(N1)C)C            4.042371
  127694                        CN1N=NC(=N)NC1=N                  CN1[N]N=C(N[C@@H]1[NH])[NH]                           Cn1nnc(=N)[nH]c1=N            3.354627
  127698                      CN1N=NC(=N1)C(N)=N                             Cn1nnc(n1)C(=N)N                      Cn1nnc(n1)C(=[NH2])[NH]            2.816914
  127723                        CN1N=NC(C)=CC1=N                           CC1NNN(C(C1)[NH])C                          CC1=N[N]N(C(=N)C1)C            2.491766
  127733                 CN1N=NC(C[NH3+])=C1[O-]                                NCc1nnn(c1O)C                           CN1NNC(C1=O)C[NH3]            24.09379
  127741                        CN1N=NC(N)=CC1=N                             CN1NNC(CC1[NH])N                            CN1[N]N=C(CC1=N)N            9.938273
  127778                        CN1N=NC2=C1ON=N2                           CN1NNC(C1=O)[N][N]                                Cn1nnc2c1onn2            48.65940
  127787                        CN1N=NC=C(C)C1=N                             CC1CNNN(C1[NH])C                        N=C1[C@H](C)C=N[N]N1C            3.499037
  127789                        CN1N=NC=C(N)C1=N                             [NH]C1C(N)CNNN1C                        CN1[N]N=C[C@H](C1=N)N            2.429336
  127805                        CN1N=NN(C=O)C1=N                    CN1[C@@H]([NH])N(N=N1)C=O                              Cn1nnn(c1=N)C=O            2.682214
  127839                        CN=C1C=C(N)ON=N1                        C[N][C][CH]C(=O)N.N#N                          C[N]C1=N[N]OC(=C1)N            59.58733
  127847                          CN=C1C=CNN=C1N                              CN=c1cc[nH]nc1N                              C[N]C1=CCNN=C1N            25.67127
  127852                        CN=C1C=NN(C)C=N1                            C[N]C1=NCN(N=C1)C                               CN=c1cnn(cn1)C            45.54824
  127856                        CN=C1C=NNC(C)=N1                        C[N]C1=N[C@H](NN=C1)C                            CN=c1cn[nH]c(n1)C            9.563304
  127860                        CN=C1C=NNC(O)=N1                       C[N]C1=N[C@@H](NN=C1)O                            CN=c1cn[nH]c(n1)O            1.934587
  127862                          CN=C1C=NNC=C1N                                C[N]C1CNNCC1N                            C[N]C1=C(N)CNN=C1            10.34149
  127877                          CN=C1N=CC=NN1C                                CN1NCCNC1[N]C                              CN1N=CCN=C1[N]C            25.73100
  127881                          CN=C1N=CNN=C1C                              C[N]C1=NCNN=C1C                              Cc1n[nH]cnc1=NC            40.91720
  127882                          CN=C1N=CNN=C1N                              C[N]C1=NCNN=C1N                              CN=c1nc[nH]nc1N            46.65807
  127887                        CN=C1N=NNC(N)=N1                            CN=c1nn[nH]c(n1)N                       C[N]C1=N[C@@H](NN=N1)N            30.55915
  127888                        CN=C1N=NNC(O)=N1                            CN=c1nn[nH]c(n1)O                       C[N]C1=N[C@@H](NN=N1)O            30.66004
  127893                        CN=C1N=NOC(C)=N1                         C[N][C][N]C(=O)C.N#N                          C[N]C1=N[N]OC(=N1)C            63.80185
  127894                        CN=C1N=NOC(N)=N1                         C[N][C][N]C(=O)N.N#N                       C[N]C1=N[C@@H](ON=N1)N            52.52818
  127895                        CN=C1N=NOC(O)=N1                         C[N][C][N]C(=O)O.N#N                       C[N]C1=N[C@@H](ON=N1)O            53.57786
  127902                        CN=C1NC(=N)NN=N1                    C[N]C1=N[N]N[C@H](N1)[NH]                        CN=c1nn[nH]c(=N)[nH]1            31.87147
  127904                        CN=C1NC(=N)ON=N1                    C[N]C1=N[N]O[C@H](N1)[NH]                             C[N]C1NNOC(=N)N1            25.12897
  127922                        CN=C1NN=C(C)C=C1                            C[N]C1=CCC(=NN1)C                            CN=c1ccc(n[nH]1)C            2.444863
  127923                        CN=C1NN=C(C)C=N1                              C[N]C1NCC(NN1)C                            C[N]C1=NCC(=NN1)C            10.93373
  127936                        CN=C1NN=CC(C)=N1                              C[N]C1NNCC(N1)C                       C[N]C1=N[C@@H](C=NN1)C            2.751919
  127939                        CN=C1NN=CC(O)=C1                       C[N]C1=C[C@@H](C=NN1)O                            CN=c1cc(O)cn[nH]1            11.50914
  127941                          CN=C1NN=CC=C1N                            C[N]C1=C(N)CC=NN1                            CN=c1c(N)ccn[nH]1            3.032810
  127942                          CN=C1NN=CC=C1O                            C[N]C1=C(O)CC=NN1                            CN=c1c(O)ccn[nH]1            2.320310
  127958                          CN=C1NN=NC=C1N                            CN=c1c(N)cnn[nH]1                         CN=C1N[N]N=C[C@@H]1N            3.073403
  128142                        CNC1=C(N=NO1)C#C                        [N][N][C](C(=O)NC)C#C                                 CNc1onnc1C#C            55.64033
  128143                        CNC1=C(N=NO1)C#N                        [N][N][C](C(=O)NC)C#N                                 CNc1onnc1C#N            55.95214
  128147                         CNC1=C(NC)N=NO1                         CNC(=O)[C]([N][N])NC                                  CNc1onnc1NC            57.40951
  128171                         CNC1=C(OC)ON=N1                         CN[C](C(=O)OC)[N][N]                                  CNc1nnoc1OC            54.82749
  128180                        CNC1=CC(=N)C=NN1                       CN[C@H]1NN=CC(=C1)[NH]                            CNc1cc(=N)cn[nH]1            28.23372
  128183                        CNC1=CC(=N)N=NO1                       [NH][C][CH]C(=O)NC.N#N                         CNC1=CC(=N[N]O1)[NH]            59.30834
  128184                        CNC1=CC(=N)NN=C1                      CN[C@@H]1C=C([NH])NN=C1                            CNc1cc(=N)[nH]nc1            2.571387
  128185                        CNC1=CC(=N)NN=N1                             CNC1NNNC(C1)[NH]                            CNC1=N[N]NC(=N)C1            27.73656
  128195                        CNC1=CC(=O)N=NO1                        [O][C][CH]C(=O)NC.N#N                               CNc1cc(=O)nno1            60.74383
  128212                          CNC1=CC=NNC1=N                           CNC1=C([NH])NN=CC1                              CNc1ccn[nH]c1=N            27.12345
  128225                          CNC1=CN=NNC1=N                               CNC1CNNNC1[NH]                          CN[C@H]1C=N[N]NC1=N            28.69978
  128235                          CNC1=CNN=CC1=N                               CNC1CNNCC1[NH]                           CNC1=C([NH])C=NNC1            2.717101
  128251                        CNC1=NC(=N)N=NN1                      CNC1=N[C@@H](N=NN1)[NH]                      CN[C@@H]1NN=NC(=N1)[NH]            49.29885
  128252                        CNC1=NC(=N)N=NO1                        [NH][C][N]C(=O)NC.N#N                      CN[C@@H]1ON=NC(=N1)[NH]            58.85918
  128260                        CNC1=NC(=O)N=NO1                             CNC(=O)N=C=O.N#N                               CNc1nc(=O)nno1            62.74722
  128283                       CNC1=NN(C)C(=N)O1                     CNC1=NN([C@@H](O1)[NH])C                             CNc1nn(c(=N)o1)C            10.79076
  128307                        CNC1=NNC(=N)C=N1                      CNC1=NN[C@@H](C=N1)[NH]                            CNc1ncc(=N)[nH]n1            42.34306
  128336                          CNC1=NNC=NC1=N                             CNC1=NNCN=C1[NH]                              CNc1n[nH]cnc1=N            28.46774
  128349                         CNC1=NOC(=N)N1C                       CN1[C@@H]([NH])ON=C1NC                               Cn1c(NC)noc1=N            35.82488
  128405                 C[NH2+]CC1=C([O-])C=NN1                             CNCc1c(O)cn[nH]1                       C[NH2]Cc1c([O])cn[nH]1            9.546618
  128406                 C[NH2+]CC1=C([O-])C=NO1                                  CNCc1oncc1O                            C[NH2]Cc1oncc1[O]            7.973212
  128407                 C[NH2+]CC1=C([O-])N=NO1                              C=C1ON=NC1=O.CN                          C[NH2]C[C]1ON=NC1=O            25.30073
  128408                 C[NH2+]CC1=C([O-])ON=C1                                  CNCc1cnoc1O                          C[NH2]C[C]1C=NOC1=O            8.357668
  128409                 C[NH2+]CC1=C([O-])ON=N1                                  CNCc1nnoc1O                          C[NH2]Cc1n[nH]oc1=O            23.45069
  128421                   C[NH2+]CC1=NNC=C1[O-]                               CNCc1n[nH]cc1O                         C[NH2]Cc1n[nH]cc1[O]            7.899589
  128423                         CNCC1=NOC(=N)O1                       CNCC1=NO[C@@H](O1)[NH]                               CNCc1noc(=N)o1            26.95528
  128427                 C[NH2+]CC1=NOC([O-])=C1                            CNCc1cc(=O)o[nH]1                       C[NH2]CC1=NOC(=O)[CH]1            10.99068
  128428                   C[NH2+]CC1=NOC=C1[O-]                                  CNCc1nocc1O                            C[NH2]Cc1nocc1[O]            8.408277
  128430                   C[NH2+]CC1=NON=C1[O-]                                  CNCc1nonc1O                          C[NH2]Cc1no[nH]c1=O            8.446100
  128499                        COC1=C(C=O)N=NO1                        COC(=O)[C](C=O)[N][N]                                 COc1onnc1C=O            39.76219
  128500                 COC1=C(C[NH3+])N=N[N-]1                               COc1nn[nH]c1CN                           COc1nn[nH]c1C[NH3]            30.98571
  128528                        COC1=C(N=NO1)C#C                        COC(=O)[C](C#C)[N][N]                                 COc1onnc1C#C            39.97262
  128529                        COC1=C(N=NO1)C#N                        COC(=O)[C](C#N)[N][N]                                 COc1onnc1C#N            40.15911
  128555                        COC1=CC(=N)C=NN1                      CO[C@@H]1NN=CC(=C1)[NH]                            COc1cc(=N)cn[nH]1            1.727584
  128558                        COC1=CC(=N)N=NO1                       [NH][C][CH]C(=O)OC.N#N                         COC1=CC(=N[N]O1)[NH]            41.76566
  128559                        COC1=CC(=N)NN=C1                      CO[C@@H]1C=C([NH])NN=C1                            COc1cc(=N)[nH]nc1            28.39933
  128568                        COC1=CC(=O)N=NO1                        [O][C][CH]C(=O)OC.N#N                               COc1cc(=O)nno1            38.25685
  128583                          COC1=CC=NNC1=N                           COC1=C([NH])NN=CC1                              COc1ccn[nH]c1=N            2.589792
  128596                          COC1=CN=NNC1=N                               COC1CNNNC1[NH]                          CO[C@H]1C=N[N]NC1=N            2.982371
  128605                          COC1=CNN=CC1=N                               COC1CNNCC1[NH]                           COC1=C([NH])C=NNC1            2.319144
  128616                        COC1=NC(=N)C=NN1                      CO[C@@H]1NN=CC(=N1)[NH]                            COc1nc(=N)cn[nH]1            2.096558
  128618                        COC1=NC(=N)N=NN1                       COC1=N[C@H](N=NN1)[NH]                      CO[C@@H]1NN=NC(=N1)[NH]            3.242269
  128619                        COC1=NC(=N)N=NO1                        [NH][C][N]C(=O)OC.N#N                      CO[C@@H]1ON=NC(=N1)[NH]            59.71946
  128620                        COC1=NC(=N)NN=C1                             COC1CNNC(N1)[NH]                      CO[C@@H]1C=NNC(=N1)[NH]            2.447256
  128627                        COC1=NC(=O)N=NO1                             COC(=O)N=C=O.N#N                               COc1nc(=O)nno1            60.04372
  128634                 COC1=NC(C[NH3+])=N[N-]1                             NCc1nnc([nH]1)OC                         [NH3]Cc1nnc([nH]1)OC            8.192138
  128647                       COC1=NN(C)C(=N)N1                     COC1=NN([C@@H](N1)[NH])C                          COc1nn(c(=N)[nH]1)C            9.861506
  128648                       COC1=NN(C)C(=N)O1                      COC1=NN([C@H](O1)[NH])C                             COc1nn(c(=N)o1)C            9.793191
  128672                        COC1=NNC(=N)C=C1                           COC1=NNC(=CC1)[NH]                            COc1ccc(=N)[nH]n1            2.210702
  128674                         COC1=NNC(=N)N1C                       CN1[C@@H]([NH])NN=C1OC                            Cn1c(OC)n[nH]c1=N            2.950061
  128695                          COC1=NNC=NC1=N                             COC1=NNCN=C1[NH]                              COc1n[nH]cnc1=N            28.91836
  128706                         COC1=NOC(=N)N1C                       CN1[C@@H]([NH])ON=C1OC                               Cn1c(OC)noc1=N            30.75215
  128822                         COCC1=NOC(=N)O1                       COCC1=NO[C@@H](O1)[NH]                               COCc1noc(=N)o1            28.49498
  128933                          N#CCNC1=CN=NO1                         [N][N][CH]C(=O)NCC#N                                 N#CCNc1cnno1            57.13723
  128948                          N#CCOC1=CN=NO1                         [N][N][CH]C(=O)OCC#N                                 N#CCOc1cnno1            44.17276
  129032                         N=C1C=CC=NN1C=O                            O=CN1N=CCC=C1[NH]                                O=Cn1ncccc1=N            7.562621
  129035                       N=C1C=CN(C=O)N=C1                          O=CN1CC=C(C=N1)[NH]                              O=Cn1ccc(=N)cn1            38.62892
  129037                         N=C1C=CN=NN1C=O                              [NH]C1CCNNN1C=O                           C1C=N[N]N(C1=N)C=O            7.583367
  129040                         N=C1C=CNN=C1C#C                            C#CC1=NNCC=C1[NH]                             N=c1cc[nH]nc1C#C            43.96889
  129041                         N=C1C=CNN=C1C#N                            N#CC1=NNCC=C1[NH]                             N=c1cc[nH]nc1C#N            10.02088
  129042                         N=C1C=CNN=C1C=O                            O=CC1=NNCC=C1[NH]                             N=c1cc[nH]nc1C=O            1.818704
  129059                       N=C1C=NN(C=O)C=N1                          [NH]C1=NCN(N=C1)C=O                              N=c1cnn(cn1)C=O            5.951212
  129067                       N=C1C=NNC(=N1)C#C                     [NH]C1=N[C@@H](NN=C1)C#C                           N=c1cn[nH]c(n1)C#C            27.47034
  129071                         N=C1C=NNC=C1C#C                              C#CC1CNNCC1[NH]                          C#CC1=C([NH])C=NNC1            39.38883
  129100                         N=C1C=NON=NC1=O                         [NH]c1c[nH]oc1=O.N#N                                N=c1cnonnc1=O            57.55459
  129106                      N=C1CC2=C(N1)ON=N2                    [N][N][C]1C[C](NC1=O)[NH]                             N=C1Cc2c(N1)onn2            57.01277
  129114                      N=C1CC2=C(ON=N2)O1                    [N][N][C]1C[C](OC1=O)[NH]                             N=C1Cc2c(O1)onn2            48.35909
  129126                       N=C1N=CN(C=O)N=N1                      O=CN1C=N[C@H](N=N1)[NH]                            O=CN1CNC(NN1)[NH]            5.986563
  129130                         N=C1N=CNN=C1C#C                            C#CC1=NNCN=C1[NH]                             N=c1nc[nH]nc1C#C            27.87893
  129136                         N=C1N=CON=NC1=N                          [NH]c1ocnc1[NH].N#N                          [NH]C1=N[N]OC=NC1=N            62.21660
  129137                         N=C1N=CON=NC1=O                        O=C1O[CH]N=C1[NH].N#N                          N=C1[N][CH]ON=NC1=O            57.55294
  129138                       N=C1N=NN(C=O)N=N1                      O=CN1N=N[C@H](N=N1)[NH]                            O=CN1NNC(NN1)[NH]            3.863346
  129140                       N=C1N=NNC(=N1)C#C                      [NH][C@H]1N=C(NN=N1)C#C                     [NH]C1=N[C@@H](NN=N1)C#C            30.62370
  129145                       N=C1N=NOC(=N1)C#C                       [NH][C][N]C(=O)C#C.N#N                     [NH]C1=N[C@@H](ON=N1)C#C            58.62798
  129146                       N=C1N=NOC(=N1)C#N                       [NH][C][N]C(=O)C#N.N#N                     [NH]C1=N[C@@H](ON=N1)C#N            59.22766
  129147                       N=C1N=NOC(C=O)=N1                       [NH][C][N]C(=O)C=O.N#N                     [NH]C1=N[C@@H](ON=N1)C=O            61.84747
  129149                         N=C1N=NOC=C1C#N                       [NH][C][C](C#N)C=O.N#N                          N#CC1=CO[N]N=C1[NH]            43.42429
  129150                         N=C1N=NOC=C1C=O                       [NH][C][C](C=O)C=O.N#N                          O=CC1=CO[N]N=C1[NH]            44.08286
  129151                         N=C1N=NOC=CC1=O                         O=C1C=CO[C]1[NH].N#N                                O=c1cconnc1=N            57.65546
  129156                         N=C1N=NON=CC1=O                        [O]N=CC(=O)C(=N)N=[N]                          O=C1C=NO[N]N=C1[NH]            50.70717
  129157                         N=C1N=NON=NC1=N                          [NH]c1onnc1[NH].N#N                          [NH]C1=N[N]ON=NC1=N            63.88450
  129160                       N=C1NC(=NO1)C1CC1                     [NH][C@@H]1ON=C(N1)C1CC1                          N=c1onc([nH]1)C1CC1            6.223166
  129161                       N=C1NC(=NO1)C1CN1                 [NH][C@@H]1ON=C(N1)[C@H]1CN1                      C1N[C@H]1c1noc(=N)[nH]1            8.996302
  129162                       N=C1NC(=NO1)C1CO1                  [NH][C@H]1ON=C(N1)[C@H]1CO1                      C1O[C@H]1c1noc(=N)[nH]1            24.92861
  129163                        N=C1NC(CC#C)=NO1                       [NH][C@H]1NC(=NO1)CC#C                         C(c1noc(=N)[nH]1)C#C            24.63349
  129164                        N=C1NC(CC#N)=NO1                      [NH][C@@H]1NC(=NO1)CC#N                         C(c1noc(=N)[nH]1)C#N            5.824258
  129165                        N=C1NC(CC=O)=NO1                       [NH][C@H]1NC(=NO1)CC=O                         C(c1noc(=N)[nH]1)C=O            5.976086
  129166                        N=C1NC(NC=O)=NO1                       [NH][C@H]1NC(=NO1)NC=O                           N=c1onc([nH]1)NC=O            7.717420
  129167                        N=C1NC(OC=O)=NO1                      [NH][C@@H]1NC(=NO1)OC=O                           N=c1onc([nH]1)OC=O            59.60344
  129168                      N=C1NC2=C(N1)C=NO2                      [NH][C@@H]1Nc2c(N1)cno2                       N=c1[nH]c2c([nH]1)cno2            54.11392
  129169                      N=C1NC2=C(N1)N=NN2                  [NH][C@H]1NC2=N[N]N[C@H]2N1                        N=C1NC2=N[N]N[C@H]2N1            58.56977
  129170                      N=C1NC2=C(N1)N=NO2                    [N][N][C]1N[C](NC1=O)[NH]                        N=C1NC2=N[N]O[C@H]2N1            56.68666
  129171                      N=C1NC2=C(NN=C2)O1                   [NH][C@@H]1Nc2c(O1)[nH]nc2                       N=c1[nH]c2c(o1)[nH]nc2            49.35185
  129172                      N=C1NC2=C(O1)C=NN2                   [NH][C@@H]1Oc2c(N1)[nH]nc2                       N=c1oc2c([nH]1)[nH]nc2            43.95484
  129173                      N=C1NC2=C(O1)C=NO2                      [NH][C@@H]1Oc2c(N1)onc2                          N=c1oc2c([nH]1)onc2            54.70162
  129174                      N=C1NC2=C(O1)N=NN2               [NH][C@@H]1N[C@H]2C(=N[N]N2)O1                     N=C1N[C@@H]2C(=N[N]N2)O1            42.55771
  129175                      N=C1NC2=C(O1)N=NO2                    [N][N][C]1O[C](NC1=O)[NH]                     N=C1N[C@@H]2C(=N[N]O2)O1            57.58890
  129176                      N=C1NC2=C(ON=C2)O1                      [NH][C@@H]1Nc2c(O1)onc2                          N=c1oc2c([nH]1)cno2            47.33484
  129177                      N=C1NC2=C(ON=N2)O1                    [N][N][C]1N[C](OC1=O)[NH]                        N=C1NC2=N[N]O[C@H]2O1            60.55884
  129178                          N=C1NC=NN1CC#C                         [NH][C@H]1NC=NN1CC#C                           C(n1nc[nH]c1=N)C#C            2.172799
  129179                          N=C1NC=NN1CC#N                         [NH][C@H]1NC=NN1CC#N                           C(n1nc[nH]c1=N)C#N            2.110487
  129182                        N=C1NCC2=C1N=NO2                       [N][N]C1=C([NH])NCC1=O                             C1NC(=N)c2c1onn2            59.44519
  129191                        N=C1NN=C(N1)OC=O                       [NH][C@H]1NC(=NN1)OC=O                        N=c1[nH]c(n[nH]1)OC=O            1.956286
  129194                        N=C1NN=C(NC=O)O1                      [NH][C@@H]1NN=C(O1)NC=O                           N=c1oc(n[nH]1)NC=O            5.758774
  129201                       N=C1NN=CC(=N1)C#N                            [NH]C1NC(CNN1)C#N                     [NH]C1=N[C@@H](C=NN1)C#N            2.599493
  129205                       N=C1NN=CC(C=O)=N1                            [NH]C1NC(CNN1)C=O                     [NH]C1=N[C@@H](C=NN1)C=O            2.692207
  129206                         N=C1NN=CC=C1C#C                          C#CC1=C([NH])NN=CC1                           N=c1c(ccn[nH]1)C#C            2.471990
  129213                          N=C1NN=CN1CC#N                        [NH][C@@H]1NN=CN1CC#N                           C(n1cn[nH]c1=N)C#N            3.311331
  129237                         N=C1NN=NN1C1CC1                       [NH][C@@H]1NN=NN1C1CC1                            N=c1[nH]nnn1C1CC1            8.398198
  129238                          N=C1NN=NN1CC#C                         [NH][C@H]1NN=NN1CC#C                           C(n1nn[nH]c1=N)C#C            2.289514
  129239                          N=C1NN=NN1CC#N                         [NH][C@H]1NN=NN1CC#N                           C(n1nn[nH]c1=N)C#N            2.157684
  129240                          N=C1NN=NN1CC=O                        [NH][C@@H]1NN=NN1CC=O                           C(n1nn[nH]c1=N)C=O            9.401567
  129241                      N=C1OC2=C(O1)C=NN2                   [NH][C@@H]1Oc2c(O1)cn[nH]2                          N=c1oc2c(o1)cn[nH]2            44.36231
  129242                      N=C1OC2=C(O1)C=NO2                      [NH][C@@H]1Oc2c(O1)cno2                             N=c1oc2c(o1)cno2            56.71827
  129243                      N=C1OC2=C(O1)N=NO2                    [N][N][C]1O[C](OC1=O)[NH]                       N=C1OC2=N[N]O[C@@H]2O1            58.58676
  129244                         N=C1OC=NN1C1CC1                        [NH][C@H]1OC=NN1C1CC1                               N=c1ocnn1C1CC1            4.607929
  129245                          N=C1OC=NN1CC#C                         [NH][C@H]1OC=NN1CC#C                              C(n1ncoc1=N)C#C            2.208157
  129246                          N=C1OC=NN1CC#N                         [NH][C@H]1OC=NN1CC#N                              C(n1ncoc1=N)C#N            2.264014
  129247                          N=C1OC=NN1CC=O                        [NH][C@@H]1OC=NN1CC=O                              C(n1ncoc1=N)C=O            3.050727
  129250                        N=C1OCC2=C1N=NO2                       [N][N]C1=C([NH])OCC1=O                             C1OC(=N)c2c1onn2            47.00955
  129264                        N=C1ON=C(CC#C)O1                      [NH][C@@H]1OC(=NO1)CC#C                            C(c1noc(=N)o1)C#C            24.78052
  129265                        N=C1ON=C(CC#N)O1                       [NH][C@H]1OC(=NO1)CC#N                            C(c1noc(=N)o1)C#N            24.06981
  129266                        N=C1ON=C(CC=O)O1                       [NH][C@H]1OC(=NO1)CC=O                            C(c1noc(=N)o1)C=O            23.70191
  129269                        N=C1ON=C(NC=O)O1                      [NH][C@@H]1OC(=NO1)NC=O                              N=c1oc(no1)NC=O            26.08377
  129270                       N=C1ON=C(O1)C1CC1                     [NH][C@@H]1ON=C(O1)C1CC1                             N=c1onc(o1)C1CC1            24.93444
  129271                       N=C1ON=C(O1)C1CN1                  [NH][C@H]1ON=C(O1)[C@H]1CN1                         C1N[C@H]1c1noc(=N)o1            54.66582
  129272                       N=C1ON=C(O1)C1CO1                 [NH][C@@H]1ON=C(O1)[C@H]1CO1                         C1O[C@H]1c1noc(=N)o1            25.75200
  129273                       N=C1ON=C(O1)N1CC1                     [NH][C@@H]1ON=C(O1)N1CC1                             N=c1onc(o1)N1CC1            28.61476
  129274                        N=C1ON=C(OC=O)O1                      [NH][C@@H]1OC(=NO1)OC=O                              N=c1oc(no1)OC=O            65.35472
  129276                        N=C1ON=C2C=CCN12                       [NH][C@H]1ON=C2N1CC=C2                              N=c1onc2n1CC=C2            6.456206
  129277                        N=C1ON=C2CC=CN12                       [NH][C@H]1ON=C2N1C=CC2                              C1C=Cn2c1noc2=N            20.19222
  129278                         N=C1ON=C2CCCN12                        [NH][C@H]1ON=C2N1CCC2                               N=c1onc2n1CCC2            6.451857
  129279                         N=C1ON=C2NCCN12                        [NH][C@H]1ON=C2N1CCN2                             C1CNc2n1c(=N)on2            7.108075
  129280                         N=C1ON=C2OCCN12                       [NH][C@@H]1ON=C2N1CCO2                             C1COc2n1c(=N)on2            7.313378
  129299                         N=C1ON=CN1C1CC1                        [NH][C@H]1ON=CN1C1CC1                               N=c1oncn1C1CC1            7.173797
  129300                          N=C1ON=CN1CC#C                        [NH][C@@H]1ON=CN1CC#C                              C(n1cnoc1=N)C#C            7.604300
  129301                          N=C1ON=CN1CC#N                        [NH][C@@H]1ON=CN1CC#N                              C(n1cnoc1=N)C#N            5.683951
  129302                          N=C1ON=CN1CC=O                        [NH][C@@H]1ON=CN1CC=O                              C(n1cnoc1=N)C=O            5.896071
  129317                       N=C1ON=NC(=O)N=C1                       [NH]c1c[nH]c(=O)o1.N#N                              O=c1nnoc(=N)cn1            62.63552
  129327                         N=C1ON=NN1C1CC1                       [NH][C@@H]1ON=NN1C1CC1                               N=c1onnn1C1CC1            54.68057
  129328                          N=C1ON=NN1CC#C                         [NH][C@H]1ON=NN1CC#C                              C(n1nnoc1=N)C#C            52.56938
  129329                          N=C1ON=NN1CC#N                         [NH][C@H]1ON=NN1CC#N                              C(n1nnoc1=N)C#N            52.81229
  129330                          N=C1ON=NN1CC=O                         [NH][C@H]1ON=NN1CC=O                              C(n1nnoc1=N)C=O            53.41666
  129338                        N=CNC1=NOC(=N)O1                       [NH][C@H]1OC(=NO1)NC=N                              N=CNc1noc(=N)o1            26.09267
  129346                        N=COC1=NNC(=N)N1                 [NH][CH]OC1=NN[C@@H](N1)[NH]                        N=COc1n[nH]c(=N)[nH]1            11.04863
  129348                        N=COC1=NOC(=N)O1                 [NH][CH]OC1=NO[C@@H](O1)[NH]                              N=COc1noc(=N)o1            26.23536
  129368                      NC(=N)C1=C(N)C=NO1                               NC(=N)c1oncc1N                        [NH]C(=[NH2])c1oncc1N            29.65618
  129369                      NC(=N)C1=C(N)N=NO1                               NC(=N)c1onnc1N                        [NH]C(=[NH2])c1onnc1N            9.347125
  129370                      NC(=N)C1=C(N)NN=N1                            NC(=N)c1nn[nH]c1N                     [NH]C(=[NH2])c1nn[nH]c1N            9.320925
  129371                      NC(=N)C1=C(N)ON=N1                               NC(=N)c1nnoc1N                        [NH]C(=[NH2])c1nnoc1N            26.72830
  129375                      NC(=N)C1=CC(N)=NO1                             Nc1noc(c1)C(=N)N                      Nc1noc(c1)C(=[NH2])[NH]            14.66782
  129376                      NC(=N)C1=CC(O)=NO1                             NC(=N)c1cc(no1)O                      [NH]C(=[NH2])c1cc(no1)O            44.38955
  129377                       NC(=N)C1=CN=CN=N1                               NC(=N)c1cncnn1                        [NH]C(=[NH2])c1cncnn1            2.243792
  129378                       NC(=N)C1=CN=NC=N1                               NC(=N)c1cnncn1                        [NH]C(=[NH2])c1cnncn1            2.132638
  129379                       NC(=N)C1=CN=NN=N1                               NC(=N)c1cnnnn1                        [NH]C(=[NH2])c1cnnnn1            28.87333
  129380                        NC(=N)C1=CON=C1N                               NC(=N)c1conc1N                        [NH]C(=[NH2])c1conc1N            5.109836
  129381                        NC(=N)C1=CON=C1O                               NC(=N)c1conc1O                        [NH]C(=[NH2])c1conc1O            5.442792
  129382                      NC(=N)C1=NC(N)=NO1                             Nc1noc(n1)C(=N)N                      Nc1noc(n1)C(=[NH2])[NH]            28.10408
  129384                      NC(=N)C1=NC(O)=NO1                             NC(=N)c1nc(no1)O                      [NH]C(=[NH2])c1nc(no1)O            42.81152
  129385                       NC(=N)C1=NC=CN=N1                               NC(=N)c1nccnn1                        [NH]C(=[NH2])c1nccnn1            2.337210
  129386                       NC(=N)C1=NC=NN=N1                               NC(=N)c1ncnnn1                        [NH]C(=[NH2])c1ncnnn1            2.426990
  129388                      NC(=N)C1=NNC(N)=N1                          NC(=N)c1n[nH]c(n1)N                   [NH]C(=[NH2])c1n[nH]c(n1)N            25.17709
  129389                      NC(=N)C1=NNC(O)=N1                          NC(=N)c1n[nH]c(n1)O                   [NH]C(=[NH2])c1n[nH]c(n1)O            28.32459
  129390                        NC(=N)C1=NNC=C1N                            NC(=N)c1n[nH]cc1N                     [NH]C(=[NH2])c1n[nH]cc1N            47.12930
  129391                        NC(=N)C1=NNN=C1N                            NC(=N)c1n[nH]nc1N                     [NH]C(=[NH2])c1n[nH]nc1N            25.94855
  129392                        NC(=N)C1=NNN=C1O                            NC(=N)c1n[nH]nc1O                     [NH]C(=[NH2])c1n[nH]nc1O            24.01651
  129394                      NC(=N)C1=NOC(=N)O1                     [NH][C@H]1ON=C(O1)C(=N)N                     N=c1onc(o1)C(=[NH2])[NH]            42.62932
  129395                      NC(=N)C1=NOC(=O)O1                            NC(=N)c1noc(=O)o1                     [NH]C(=[NH2])c1noc(=O)o1            27.41805
  129396                      NC(=N)C1=NOC(N)=C1                             Nc1onc(c1)C(=N)N                      Nc1onc(c1)C(=[NH2])[NH]            9.992499
  129397                      NC(=N)C1=NOC(N)=N1                             Nc1onc(n1)C(=N)N                      Nc1onc(n1)C(=[NH2])[NH]            9.321925
  129398                        NC(=N)C1=NOC=C1N                               NC(=N)c1nocc1N                        [NH]C(=[NH2])c1nocc1N            4.486980
  129399                        NC(=N)C1=NON=C1N                               NC(=N)c1nonc1N                        [NH]C(=[NH2])c1nonc1N            9.433011
  129400                NC(=[NH2+])CC1=N[N-]N=N1                            NC(=N)Cc1nnn[nH]1                        NC(=[NH2])Cc1nnn[nH]1            39.25374
  129402                        NC(=N)N1C=NNC1=O                           NC(=N)n1cn[nH]c1=O                    [NH]C(=[NH2])n1cn[nH]c1=O            10.34168
  129403                        NC(=N)N1C=NOC1=O                              NC(=N)n1cnoc1=O                       [NH]C(=[NH2])n1cnoc1=O            8.171737
  129404                        NC(=N)N1N=CNC1=O                           NC(=N)n1nc[nH]c1=O                    [NH]C(=[NH2])n1nc[nH]c1=O            10.41630
  129405                        NC(=N)N1N=COC1=O                              NC(=N)n1ncoc1=O                       [NH]C(=[NH2])n1ncoc1=O            3.021330
  129407                        NC(=N)N1N=NNC1=O                           NC(=N)n1nn[nH]c1=O                    [NH]C(=[NH2])n1nn[nH]c1=O            10.34189
  129408                        NC(=N)N1N=NOC1=N                      NC(=N)N1N=NO[C@@H]1[NH]                       [NH]C(=[NH2])n1nnoc1=N            26.81341
  129409                        NC(=N)N1N=NOC1=O                              NC(=N)n1nnoc1=O                       [NH]C(=[NH2])n1nnoc1=O            28.06079
  129411                        NC(=N)NC1=CN=NO1                       [N][N][CH]C(=O)NC(=N)N                        [NH]C(=[NH2])Nc1cnno1            61.60386
  129413                        NC(=N)NC1=NC=NO1                               NC(=N)Nc1ncno1                        [NH]C(=[NH2])Nc1ncno1            55.89556
  129414                        NC(=N)NC1=NNN=N1                            NC(=N)Nc1n[nH]nn1                     [NH]C(=[NH2])Nc1n[nH]nn1            22.16103
  129415                        NC(=N)NC1=NOC=N1                               NC(=N)Nc1nocn1                        [NH]C(=[NH2])Nc1nocn1            42.75928
  129416                        NC(=N)NC1=NON=N1                               NC(=N)Nc1nonn1                        [NH]C(=[NH2])Nc1nonn1            9.158460
  129417                NC(=[NH2+])OC1=CN=N[N-]1                            NC(=N)Oc1cnn[nH]1                        NC(=[NH2])Oc1c[nH]nn1            9.694232
  129418                        NC(=N)OC1=CN=NO1                               NC(=N)Oc1cnno1                        [NH]C(=[NH2])Oc1cnno1            10.45691
  129419                NC(=[NH2+])OC1=NC=N[N-]1                            NC(=N)Oc1ncn[nH]1                        NC(=[NH2])Oc1nnc[nH]1            9.667082
  129420                        NC(=N)OC1=NC=NO1                               NC(=N)Oc1ncno1                        [NH]C(=[NH2])Oc1ncno1            25.94651
  129421                        NC(=N)OC1=NNC=N1                            NC(=N)Oc1n[nH]cn1                     [NH]C(=[NH2])Oc1n[nH]cn1            12.17203
  129422                        NC(=N)OC1=NNN=N1                            NC(=N)Oc1n[nH]nn1                     [NH]C(=[NH2])Oc1n[nH]nn1            38.92804
  129423                        NC(=N)OC1=NOC=N1                               NC(=N)Oc1nocn1                        [NH]C(=[NH2])Oc1nocn1            58.69440
  129424                        NC(=N)OC1=NON=N1                               NC(=N)Oc1nonn1                        [NH]C(=[NH2])Oc1nonn1            61.59721
  129453                      NC(=O)C1=NOC(=N)O1                     [NH][C@H]1ON=C(O1)C(=O)N                            NC(=O)c1noc(=N)o1            55.86683
  129492                        NC(=O)N1C=NNC1=N                       [NH][C@H]1NN=CN1C(=O)N                           NC(=O)n1cn[nH]c1=N            42.54711
  129494                        NC(=O)N1C=NOC1=N                       NC(=O)N1C=NO[C@H]1[NH]                              NC(=O)n1cnoc1=N            10.72400
  129501                        NC(=O)N1N=CNC1=N                      [NH][C@@H]1NC=NN1C(=O)N                           NC(=O)n1nc[nH]c1=N            9.852231
  129503                        NC(=O)N1N=COC1=N                       NC(=O)N1N=CO[C@H]1[NH]                              NC(=O)n1ncoc1=N            51.42940
  129508                        NC(=O)N1N=NNC1=N                      [NH][C@@H]1NN=NN1C(=O)N                           NC(=O)n1nn[nH]c1=N            14.19480
  129510                        NC(=O)N1N=NOC1=N                      NC(=O)N1N=NO[C@@H]1[NH]                              NC(=O)n1nnoc1=N            27.45720
  129577                 NC(N)=[NH+]C1=CC=N[N-]1                            NC(=N)Nc1ccn[nH]1                        NC(=[NH2])Nc1cc[nH]n1            5.711331
  129583               [NH3+]C1(CC1)C1=CN=N[N-]1                           NC1(CC1)c1cnn[nH]1                       [NH3]C1(CC1)c1nn[nH]c1            9.890992
  129585               [NH3+]C1(CC1)C1=N[N-]N=N1                           NC1(CC1)c1nnn[nH]1                       [NH3]C1(CC1)c1nnn[nH]1            23.69302
  129654                      NC1=C(N)C(=O)N=NO1                       [O][C][C](C(=O)N)N.N#N                               Nc1c(=O)nnoc1N            52.28694
  129736                        NC1=C(O)ON=NC1=N                      N[C](C(=O)O)C(=N)[N][N]                         NC1=C(O)O[N]N=C1[NH]            30.71331
  129847                        NC1=CC(O)=NNC1=N                         OC1=NNC(=C(C1)N)[NH]                            Nc1cc(O)n[nH]c1=N            2.712126
  129860                      NC1=CC2=C(N1)ON=N2                        [N][N]C1=C[C](NC1=O)N                           Nc1cc2c([nH]1)onn2            57.47388
  129868                      NC1=CC2=C(ON=N2)O1                        [N][N]C1=C[C](OC1=O)N                              Nc1cc2c(o1)onn2            49.63876
  129915                        NC1=CNC2=C1N=NO2                       [N][N]C1=C(N)[CH]NC1=O                             Nc1c[nH]c2c1nno2            58.88289
  129940                        NC1=COC2=C1N=NO2                       [N][N]C1=C(N)[CH]OC1=O                                Nc1coc2c1nno2            44.69787
  129997                      NC1=NC2=C(C1)N=NO2                        [N][N][C]1CC(=NC1=O)N                             NC1=Nc2c(C1)nno2            56.07969
  129999                      NC1=NC2=C(C1)ON=N2                        [N][N][C]1N=C(CC1=O)N                             NC1=Nc2c(C1)onn2            55.31578
  130007                      NC1=NC2=C(O1)N=NO2                        [N][N][C]1OC(=NC1=O)N                              Nc1oc2c(n1)onn2            56.89966
  130009                      NC1=NC2=C(ON=N2)O1                        [N][N][C]1N=C(OC1=O)N                              Nc1nc2c(o1)onn2            59.61700
  130036                        NC1=NCC2=C1N=NO2                        [N][N][C]1C(=NCC1=O)N                               NC1=NCc2c1nno2            59.57321
  130038                        NC1=NCC2=C1ON=N2                        [N][N][C]1CN=C(C1=O)N                               NC1=NCc2c1onn2            64.84758
  130048                      NC1=NN(C=O)C(=N)N1                       [NH][C@H]1NC(=NN1C=O)N                         Nc1nn(c(=N)[nH]1)C=O            10.40011
  130049                      NC1=NN(C=O)C(=N)O1                       [NH][C@H]1OC(=NN1C=O)N                            Nc1nn(c(=N)o1)C=O            2.471755
  130120                        NC1=CC(N)=NNC1=N                         NC1=NNC(=C(C1)N)[NH]                            Nc1cc(N)n[nH]c1=N            30.48620
  130121                 NC1=NC(N)=[NH+][N-]C1=N                    N[C@@H]1NN=C(C(=N1)N)[NH]                       N=C1[N]NC(=N[C@@H]1N)N            33.14205
  130122                      NC1=NNC(=N)C(O)=C1                         NC1=NNC(=C(C1)O)[NH]                          Nc1cc(O)c(=N)[nH]n1            34.83087
  130124                        NC1=NNC(=N)N1C=O                      O=CN1[C@@H]([NH])NN=C1N                           Nc1n[nH]c(=N)n1C=O            39.89496
  130162                        NC1=NNC(O)=CC1=N                       [NH]C1=C[C@H](O)NN=C1N                            N=c1cc(O)[nH]nc1N            28.45661
  130164                        NC1=NNC(O)=NC1=N                    O[C@@H]1NN=C(C(=N1)[NH])N                            N=c1nc(O)[nH]nc1N            35.11964
  130182                        NC1=NNC2=C1N=NO2                           [N][N]C1C(N)NNC1=O                             Nc1n[nH]c2c1nno2            59.30733
  130238                        NC1=NOC(=N)N1C=O                      O=CN1[C@@H]([NH])ON=C1N                              Nc1noc(=N)n1C=O            6.273652
  130297                        NC1=NOC2=C1N=NO2                        [N][N][C]1C(=NOC1=O)N                                Nc1noc2c1nno2            32.03455
  130337                [NH3+][C-]1C=CC2=C1NN=N2                   [NH3][C@@H]1C=Cc2c1[nH]nn2                            [NH3]C1CCC2C1NNN2            23.67202
  130338                [NH3+][C-]1C=CC2=C1ON=N2                     [N][N]C1=CC=C(C1=O)[NH3]                         [NH3]c1ccc2c1o[nH]n2            26.08939
  130343               [NH3+]C1CN2N=CC([O-])=C12                          N[C@H]1Cn2c1c(O)cn2               [NH3][C@H]1CN2[C]1C(=C[N]2)[O]            48.63857
  130345                 [NH3+]C1COC2=C1N=N[N-]2                       C1Oc2c([CH]1)[nH]nn2.N                     [NH3][C@H]1COc2c1[nH]nn2            37.30925
  130346                         NC1COC2=C1N=NO2                    [N][N][C]1[C@@H](N)COC1=O                            N[C@H]1COc2c1nno2            45.52917
  130355                 NC=[NH+]C1=C([O-])C=NN1                         [NH2]=CN[C]1NN=CC1=O                        [O]c1cn[nH]c1NC=[NH2]            40.52771
  130374                   NC=[NH+]C1=NNC=C1[O-]                      [CH]1NN=C(C1=O)NC=[NH2]                        [O]c1c[nH]nc1NC=[NH2]            54.01937
  130378                        NC=NC1=NOC(=N)O1                      NC=NC1=NO[C@@H](O1)[NH]                              NC=Nc1noc(=N)o1            25.49370
  130386                  [NH3+]CC#CC1=CN=N[N-]1                         [CH2]C#Cc1c[nH]nn1.N                          [NH3]CC#Cc1c[nH]nn1            24.52707
  130387                  [NH3+]CC#CC1=NC=N[N-]1                         [CH2]C#Cc1nnc[nH]1.N                          [NH3]CC#Cc1nnc[nH]1            34.95322
  130388                 NC(C[NH3+])C1=N[N-]N=N1                    NC[C@@H](c1nnn[nH]1)[NH3]                    [NH3]C[C@@H](c1nnn[nH]1)N            24.84713
  130389                 [NH3+]CC(O)C1=NC=N[N-]1                         NC[C@H](c1nnc[nH]1)O                     [NH3]C[C@H](c1nnc[nH]1)O            23.00060
  130390                 [NH3+]CC(O)C1=N[N-]N=N1                         NC[C@H](c1nnn[nH]1)O                     [NH3]C[C@H](c1nnn[nH]1)O            15.52148
  130398                [NH3+]CC1=C(N=N[N-]1)C#N                              NCc1[nH]nnc1C#N                          [NH3]Cc1nn[nH]c1C#N            31.40546
  130401                [NH3+]CC1=C([N-]N=N1)C#C                              NCc1[nH]nnc1C#C                          [NH3]Cc1nn[nH]c1C#C            25.00937
  130402                [NH3+]CC1=C([N-]N=N1)C#N                              NCc1[nH]nnc1C#N                          [NH3]Cc1nn[nH]c1C#N            25.17921
  130403                 NC1=NNC(C[NH3+])=C1[O-]                             NCc1[nH]nc(c1O)N                       [NH3]Cc1[nH]nc(c1[O])N            27.91147
  130404                 NC1=NOC(C[NH3+])=C1[O-]                            C=C1ON=C(C1=O)N.N                          [NH3]Cc1onc(c1[O])N            42.15275
  130405               [NH3+]CC1=C([O-])C(O)=NN1                             NCc1[nH]nc(c1O)O                       [NH3]Cc1[nH]nc(c1[O])O            12.08266
  130406               [NH3+]CC1=C([O-])C(O)=NO1                            C=C1ON=C(C1=O)O.N                          [NH3]Cc1onc(c1[O])O            24.55129
  130407                 NC1=NOC([O-])=C1C[NH3+]                            O=C1ON=C(C1=C)N.N                        [NH3]C[C]1C(=NOC1=O)N            34.71053
  130408                 [NH3+]CC1=C([O-])ON=C1O                                NCc1c(O)noc1O                        [NH3]C[C]1C(=NOC1=O)O            14.66838
  130410                [NH3+]CC1=CC(=O)C=N[N-]1                            NCc1cc(=O)cn[nH]1                      [NH3]CC1=NN=CC(=O)[CH]1            7.039345
  130411                [NH3+]CC1=CC(=O)N=N[N-]1                            NCc1cc(=O)nn[nH]1                      [NH3]CC1=NN=NC(=O)[CH]1            35.84488
  130412                  [NH3+]CC1=C[N-]N=CC1=O                                  NCc1cnncc1O                         [NH3]C[C]1C=NN=CC1=O            12.14542
  130413                  [NH3+]CC1=C[N-]N=NC1=O                                  NCc1cnnnc1O                          [NH3]Cc1cnn[nH]c1=O            11.63659
  130415                [NH3+]CC1=NC(=N)N=N[N-]1                             NCC1NNNC(N1)[NH]                         [NH3]Cc1nnnc(n1)[NH]            46.88794
  130416                        NCC1=NC(=N)N=NO1                        [NH][C][N]C(=O)CN.N#N                      NC[C@@H]1ON=NC(=N1)[NH]            63.43570
  130418                [NH3+]CC1=NC(=N[N-]1)C#N                            NCc1nnc([nH]1)C#N                        [NH3]Cc1nnc([nH]1)C#N            7.885832
  130421                [NH3+]CC1=NC(=O)C=N[N-]1                            NCc1nncc(=O)[nH]1                        [NH3]Cc1nncc(=O)[nH]1            7.322524
  130423                [NH3+]CC1=NC(=O)N=N[N-]1                            NCc1nnnc(=O)[nH]1                        [NH3]Cc1nnnc(=O)[nH]1            7.343787
  130424                        NCC1=NC(=O)N=NO1                             NCC(=O)N=C=O.N#N                               NCc1nc(=O)nno1            66.44664
  130432                [NH3+]CC1=N[N-]C(=N1)C#C                            NCc1[nH]nc(n1)C#C                        [NH3]Cc1[nH]nc(n1)C#C            39.14971
  130433                [NH3+]CC1=N[N-]C(=N1)C#N                            NCc1[nH]nc(n1)C#N                        [NH3]Cc1[nH]nc(n1)C#N            38.35985
  130434                 [NH3+]CC1=NNC(O)=C1[O-]                             NCc1n[nH]c(c1O)O                       [NH3]Cc1n[nH]c(c1[O])O            12.96550
  130435                  [NH3+]CC1=N[N-]C=CC1=O                           NC[C]1NN=C[CH]C1=O                        [NH3]CC1=NN=C[CH]C1=O            6.834908
  130436                  [NH3+]CC1=N[N-]C=NC1=O                                  NCc1nncnc1O                          [NH3]Cc1nnc[nH]c1=O            26.89464
  130438                  [NH3+]CC1=N[N-]N=CC1=N                               NCC1NNNCC1[NH]                           [NH3]Cc1nnncc1[NH]            10.45493
  130439                  [NH3+]CC1=N[N-]N=CC1=O                                  NCc1nnncc1O                             [NH3]CC1NNNCC1=O            17.92521
  130440                  [NH3+]CC1=N[N-]N=NC1=N                        NC[C@@H]1NN=NN=C1[NH]                           [NH3]Cc1nnnnc1[NH]            48.85511
  130441                  [NH3+]CC1=N[N-]N=NC1=O                            NC[C]1N[N]N=NC1=O                          [NH3]Cc1nnn[nH]c1=O            43.61459
  130442               NC1=C([O-])C(C[NH3+])=NO1                                NCc1noc(c1O)N                          [NH3]Cc1noc(c1[O])N            13.42937
  130443                 [NH3+]CC1=NOC(O)=C1[O-]                                NCc1noc(c1O)O                          [NH3]Cc1noc(c1[O])O            35.02500
  130446                 [NH3+]CCC1=C([O-])C=NO1                                  NCCc1oncc1O                            [NH3]CCc1oncc1[O]            20.24344
  130447                 [NH3+]CCC1=C([O-])NN=N1                               NCCc1nn[nH]c1O                             [NH3]CCC1NNNC1=O            40.12941
  130448                 [NH3+]CCC1=C([O-])ON=C1                                  NCCc1cnoc1O                          [NH3]CC[C]1C=NOC1=O            18.05651
  130449                 [NH3+]CCC1=C([O-])ON=N1                                  NCCc1nnoc1O                          [NH3]CCc1n[nH]oc1=O            24.48076
  130450                 [NH3+]CCC1=N[N-]C(=N)O1                        NCC[C@H]1NN=C(O1)[NH]                         [NH3]CCc1nnc(o1)[NH]            42.27848
  130451                 [NH3+]CCC1=N[N-]C(=O)O1                               NCCC(=O)NN=C=O                        [NH3]CCc1n[nH]c(=O)o1            56.20431
  130452                 [NH3+]CCC1=N[N-]C(O)=N1                             NCCc1nnc([nH]1)O                         [NH3]CCc1nc(n[nH]1)O            25.97463
  130455                 [NH3+]CCC1=NOC([O-])=N1                            NCCc1noc(=O)[nH]1                        [NH3]CCc1noc(=O)[nH]1            29.33069
  130456                   [NH3+]CCC1=NOC=C1[O-]                                  NCCc1nocc1O                            [NH3]CCc1nocc1[O]            15.82069
  130457                   [NH3+]CCC1=NON=C1[O-]                                  NCCc1nonc1O                          [NH3]CCc1no[nH]c1=O            18.58843
  130458                   [NH3+]CCN=C1[N-]N=CO1                              NCCN=c1ocn[nH]1                            [NH3]CC[N]c1nnco1            20.70077
  130459                   [NH3+]CCN=C1[N-]N=NO1                              NCCN=c1onn[nH]1                            [NH3]CC[N]c1nnno1            37.32623
  130460                   [NH3+]CCOC1=CN=N[N-]1                               NCCOc1cnn[nH]1                           [NH3]CCOc1c[nH]nn1            18.88977
  130461                   [NH3+]CCOC1=NC=N[N-]1                               NCCOc1nnc[nH]1                           [NH3]CCOc1nnc[nH]1            23.61270
  130463                       O1C=C2C=CC=C2N=N1                       O=C[C@H]1C=CC=C1[N][N]                              o1nnc2c(c1)ccc2            32.47558
  130467                       O1C=C2C=CN=C2N=N1                          [N][N]c1[nH]ccc1C=O                              c1cc2c(n1)nnoc2            53.01124
  130470                       O1C=C2C=NC=C2N=N1                          [N][N]c1c[nH]cc1C=O                              o1nnc2c(c1)cnc2            60.00438
  130476                       O1C=C2N=CC=C2N=N1                          [N][N]c1cc[nH]c1C=O                              c1cc2c(n1)conn2            61.56743
  130480                       O1C=C2N=CN=C2N=N1                          [N][N]c1nc[nH]c1C=O                              o1nnc2c(c1)ncn2            53.31959
  130531                       O1N=NC2=CN=CC2=N1                        [O][N]c1c[nH]cc1N=[N]                              n1onc2c(n1)cnc2            43.45908
  130537                       O1N=NC=C2N=CC=C12                        [N][N][CH]C1=NC=CC1=O                              c1nc2c(c1)onnc2            56.44471
  130538                       O1N=NC=C2N=CN=C12                        [N][N][CH]C1=NC=NC1=O                              n1noc2c(c1)ncn2            56.57524
  130583                       O=C1C=C(ON=N1)C#C                       [O][C][CH]C(=O)C#C.N#N                              O=c1cc(onn1)C#C            52.60467
  130584                       O=C1C=C(ON=N1)C#N                       [O][C][CH]C(=O)C#N.N#N                              O=c1cc(onn1)C#N            52.69727
  130588                       O=C1C=CC2=C1N=NO2                       [N][N][C]1C(=O)C=CC1=O                              O=C1C=Cc2c1nno2            37.92022
  130592                       O=C1C=CC2=C1ON=N2                      [N][N]C1=C[CH]C(=O)C1=O                              O=C1C=Cc2c1onn2            30.62184
  130603                         O=C1C=CON=NC1=O                             O=C1C=COC1=O.N#N                                O=c1nnoccc1=O            43.89556
  130620                         O=C1C=NON=NC1=O                             O=C1C=NOC1=O.N#N                                O=c1nnoncc1=O            64.07271
  130630                      O=C1CC2=C(N1)ON=N2                        [N][N][C]1CC(=O)NC1=O                             O=C1Cc2c(N1)onn2            57.99643
  130635                        O=C1CCC2=C1N=NO2                        [N][N][C]1C(=O)CCC1=O                             C1CC(=O)c2c1onn2            52.81653
  130662                         O=C1N=CON=NC1=O                           O=CN=C=O.N#N.[C]=O                                O=c1nnocnc1=O            63.74056
  130664                       O=C1N=NOC(=N1)C#C                            O=C=NC(=O)C#C.N#N                              O=c1nc(onn1)C#C            64.73214
  130665                       O=C1N=NOC(=N1)C#N                            O=C=NC(=O)C#N.N#N                              O=c1nc(onn1)C#N            64.96597
  130666                         O=C1N=NOC=C1C#C                        [O][C][C](C#C)C=O.N#N                                O=c1nnocc1C#C            40.33497
  130667                         O=C1N=NOC=C1C#N                           O=c1c(ccn[nH]1)C#N                                O=c1nnocc1C#N            72.62948
  130669                         O=C1N=NON=C1C#N                        [O][C]C(=N[O])C#N.N#N                                O=c1nnonc1C#N            60.83385
  130670                         O=C1N=NON=NC1=O                           O=NN=C=O.N#N.[C]=O                                O=c1nnonnc1=O            58.56009
  130680                      O=C1NC2=C(N1)N=NO2                        [N][N][C]1NC(=O)NC1=O                       O=c1[nH]c2c([nH]1)nno2            63.41725
  130684                      O=C1NC2=C(O1)N=NO2                        [N][N][C]1OC(=O)NC1=O                          O=c1oc2c([nH]1)onn2            58.94088
  130686                      O=C1NC2=C(ON=N2)O1                        [N][N][C]1NC(=O)OC1=O                          O=c1oc2c([nH]1)nno2            58.59471
  130692                        O=C1NCC2=C1N=NO2                        [N][N][C]1C(=O)CNC1=O                             C1NC(=O)c2c1onn2            59.04714
  130741                      O=C1OC2=C(O1)N=NO2                        [N][N][C]1OC(=O)OC1=O                             O=c1oc2c(o1)nno2            55.62627
  130747                        O=C1OCC2=C1N=NO2                        [N][N][C]1C(=O)COC1=O                             C1OC(=O)c2c1onn2            62.16902
  130794                       O=C1ON=NC(=O)N=C1                        O=C=N[C@@H]1OC1=O.N#N                              O=c1nnoc(=O)cn1            65.05679
  130861                       O=CC1=CC(=O)N=NO1                       [O][C][CH]C(=O)C=O.N#N                              O=Cc1onnc(=O)c1            53.82630
  130879                         O=CC1=CON=NC1=O                        [O][C][C](C=O)C=O.N#N                                O=c1nnocc1C=O            52.44989
  130883                       O=CC1=NC(=O)N=NO1                            O=C=NC(=O)C=O.N#N                              O=Cc1onnc(=O)n1            65.67042
  130919                         O=CC1=NON=NC1=O                        [O][C]C(=N[O])C=O.N#N                                O=c1nnonc1C=O            61.16890
  131092              [O-]C(=O)C1=NNC(=[NH2+])N1                        N[C@H]1NN=[C]N1.O=C=O                      N[C@H]1NC(=NN1)C(=O)[O]            33.36991
  131165                [O-]C1=C(NC=[NH2+])NN=C1                         [NH2]=CN[C]1NN=CC1=O                        [O]c1cn[nH]c1NC=[NH2]            39.72662
  131225                      OC1=CC2=C(N1)ON=N2                        [N][N]C1=C[C](NC1=O)O                           Oc1cc2c([nH]1)onn2            63.83266
  131288                      OC1=NN(C=O)C(=N)N1                      [NH][C@@H]1NC(=NN1C=O)O                         Oc1nn(c(=N)[nH]1)C=O            2.241082
  131289                      OC1=NN(C=O)C(=N)O1                      [NH][C@@H]1OC(=NN1C=O)O                            Oc1nn(c(=N)o1)C=O            48.25873
  131344                        OC1=NNC(=N)NC1=N                [NH][C@@H]1N[N]C(=C(N1)[NH])O                        Oc1n[nH]c(=N)[nH]c1=N            43.73290
  131514                         OC1CCC2=C1N=NO2                    [N][N][C]1[C@@H](O)CCC1=O                            O[C@H]1CCc2c1nno2            41.62044
  131542                         OC1CNC2=C1N=NO2                    [N][N][C]1[C@@H](O)CNC1=O                            O[C@H]1CNc2c1nno2            58.05034
  131555                         OC1COC2=C1N=NO2                    [N][N][C]1[C@@H](O)COC1=O                            O[C@H]1COc2c1nno2            45.60405
  131650                        OCC1=CC(=N)NN=C1                      [NH]C1=C[C@@H](C=NN1)CO                            OCc1cc(=N)[nH]nc1            11.70488
  131659                        OCC1=CC(=O)N=NO1                        [O][C][CH]C(=O)CO.N#N                               OCc1cc(=O)nno1            56.88563
  131694                          OCC1=CON=NC1=O                         OC[C](C=O)[C][O].N#N                                 OCc1connc1=O            40.65230
  131696                        OCC1=NC(=N)N=NO1                        [NH][C][N]C(=O)CO.N#N                       [NH]C1=N[C@H](CO)ON=N1            63.43966
  131697                        OCC1=NC(=N)NN=C1                             [NH]C1NC(CO)CNN1                      [NH]C1=N[C@@H](C=NN1)CO            11.83087
  131705                        OCC1=NC(=O)N=NO1                             OCC(=O)N=C=O.N#N                               OCc1nc(=O)nno1            66.63371
  131728                        OCC1=NNC(=N)C=C1                           [NH]C1=CCC(=NN1)CO                            OCc1ccc(=N)[nH]n1            50.76613
  131730                        OCC1=NNC(=N)N=C1                             OCC1CNC(NN1)[NH]                           [NH]C1=NCC(=NN1)CO            11.27374
  131796                         OCCC1=NOC(=N)O1                       [NH][C@@H]1OC(=NO1)CCO                               OCCc1noc(=N)o1            25.24090
  131830                           OCCN1C=NOC1=N                         [NH][C@@H]1ON=CN1CCO                                 OCCn1cnoc1=N            5.782667
  131836                           OCCN1N=COC1=N                          [NH][C@H]1OC=NN1CCO                                 OCCn1ncoc1=N            5.046301
  131840                           OCCN1N=NNC1=N                         [NH][C@@H]1NN=NN1CCO                              OCCn1nn[nH]c1=N            6.014156
  131842                           OCCN1N=NOC1=N                          [NH][C@H]1ON=NN1CCO                                 OCCn1nnoc1=N            54.88089
  131926                     N=C1OC=C(O1)N(=O)=O                    [NH][C@H]1OC=C(O1)N(=O)=O                           N=c1occ(o1)N(=O)=O            3.223630
  131974                     NC1=C(N=NO1)N(=O)=O                     [N][N][C](N(=O)=O)C(=O)N                              Nc1onnc1N(=O)=O            60.18318
  132001                     N=C1ON=C(O1)N(=O)=O                    [NH][C@H]1ON=C(O1)N(=O)=O                           N=c1onc(o1)N(=O)=O            29.78258
  132004                      CC1=C(F)C(=N)C=CO1                      C[C@@H]1OC=CC(=C1F)[NH]                         CC1=C(F)C(=CCO1)[NH]            8.929250
  132005                      CC1=C(F)C(=N)N=CN1                         CC1=C(F)C(=NCN1)[NH]                      C[C@@H]1NC=NC(=C1F)[NH]            2.466759
  132012                        CC1=C(F)OC=CC1=N                         FC1=C(C)C(=CCO1)[NH]                               N=c1ccoc(c1C)F            8.785751
  132014                        CC1=C(F)OC=NC1=N                      F[C@@H]1OC=NC(=C1C)[NH]                               N=c1ncoc(c1C)F            3.041410
  132018                      NC1=C(F)C(=N)N=CN1                           FC1=C(N)NCN=C1[NH]                      N[C@@H]1NC=NC(=C1F)[NH]            41.94714
  132023                        NC1=C(F)NC=CC1=N                           NC1=C(F)NCC=C1[NH]                      NC1=C([NH])C=CN[C@@H]1F            3.229971
  132025                        NC1=C(F)NC=NC1=N                           NC1=C(F)NCN=C1[NH]                       F[C@H]1NC=NC(=C1N)[NH]            3.039043
  132027                        NC1=C(F)OC=CC1=N                           NC1=C(F)OCC=C1[NH]                      NC1=C([NH])C=CO[C@@H]1F            3.727830
  132032                        OC1=C(F)NC=CC1=N                         FC1=C(O)C(=CCN1)[NH]                            N=c1cc[nH]c(c1O)F            1.938391
  132033                      FC1=C(F)C(=N)C=CN1                       F[C@H]1NC=CC(=C1F)[NH]                            Fc1c(=N)cc[nH]c1F            1.786509
  132034                      FC1=C(F)C(=N)C=CO1                      F[C@@H]1OC=CC(=C1F)[NH]                               Fc1c(=N)ccoc1F            2.424771
  132036                      FC1=C(F)C(=N)N=CO1                      F[C@@H]1OC=NC(=C1F)[NH]                               Fc1c(=N)ncoc1F            36.62047
  132051                        CC1=C(F)C=COC1=N                         [NH]C1=C(C)C(=CCO1)F                     [NH]C1=C(C)[C@H](C=CO1)F            2.916061
  132053                        CC1=C(F)N=CNC1=N                    [NH]C1=C(C)[C@@H](N=CN1)F                            Fc1nc[nH]c(=N)c1C            8.819479
  132055                        CC1=C(F)N=COC1=N                    [NH]C1=C(C)[C@@H](N=CO1)F                               Fc1ncoc(=N)c1C            2.569661
  132066                        NC1=C(F)C=COC1=N                           NC1=C([NH])OCC=C1F                      NC1=C([NH])OC=C[C@@H]1F            37.20462
  132072                [O-]C1=C(F)C=CNC1=[NH2+]                         N[C]1N[CH]C=C(C1=O)F                      NC1=C([O])[C@H](C=CN1)F            37.25825
  132073                      FC1=C(F)C(=N)NC=C1                           FC1=C([NH])NCC=C1F                            Fc1c(F)cc[nH]c1=N            2.456571
  132074                      FC1=C(F)C(=N)NC=N1                    [NH]C1=C(F)[C@@H](N=CN1)F                            Fc1c(F)nc[nH]c1=N            2.484124
  132075                        OC1=C(F)C=COC1=N                         [NH]C1=C(O)C(=CCO1)F                     [NH]C1=C(O)[C@H](C=CO1)F            1.952045
  132076                      FC1=C(F)C(=N)OC=C1                           FC1=C([NH])OCC=C1F                               Fc1c(F)ccoc1=N            2.657467
  132078                        OC1=C(F)N=COC1=N                    [NH]C1=C(O)[C@@H](N=CO1)F                               Fc1ncoc(=N)c1O            2.624179
  132079                      FC1=C(F)C(=N)OC=N1                     [NH]C1=C(F)[C@H](N=CO1)F                               Fc1c(F)ncoc1=N            2.762934
  132088                      CC1=C(F)C=NC(=N)N1                       FC1=CN=C(N[C@H]1C)[NH]                          Cc1c(F)cnc(=N)[nH]1            2.363935
  132092                      CC1=C(F)N=CC(=N)N1                     [NH]C1=CN=C([C@H](N1)C)F                          Cc1c(F)ncc(=N)[nH]1            1.963789
  132112                      NC1=C(F)N=CC(=N)N1                     [NH]C1=CN=C([C@H](N1)N)F                          Nc1c(F)ncc(=N)[nH]1            2.143257
  132136                      OC1=C(F)C=NC(=O)O1                            O=C=NC=C(C(=O)O)F                               Oc1oc(=O)ncc1F            54.53754
  132150                        CC1=COC(F)=CC1=N                    F[C@@H]1OC=C(C(=C1)[NH])C                             Fc1occ(c(=N)c1)C            2.812351
  132152                        CC1=COC(F)=NC1=N                         FC1=NC(=C(CO1)C)[NH]                             Fc1occ(c(=N)n1)C            27.44790
  132154                      CC1=NC(=N)C(F)=CN1                     C[C@H]1NC=C(C(=N1)[NH])F                         CC1=NC(=C(CN1)F)[NH]            2.218586
  132155                      CC1=NC(=N)C(F)=CO1                     C[C@H]1OC=C(C(=N1)[NH])F                         CC1=NC(=C(CO1)F)[NH]            2.382920
  132169               NC1=[NH+]C(=N)C(F)=C[N-]1                         NC1=NCC(=C(N1)[NH])F                          Nc1ncc(c(=N)[nH]1)F            3.271214
  132170                      NC1=NC(=N)C(F)=CO1                      [NH]C1=N[C@@H](N)OC=C1F                             Nc1occ(c(=N)n1)F            57.63260
  132173                        OC1=CNC(F)=CC1=N                     F[C@H]1NC=C(C(=C1)[NH])O                            N=c1cc(F)[nH]cc1O            41.80737
  132174                      FC1=CC(=N)C(F)=CN1                     F[C@H]1NC=C(C(=C1)[NH])F                          Fc1[nH]cc(c(=N)c1)F            2.015604
  132175                      FC1=CC(=N)C(F)=CO1                    F[C@@H]1OC=C(C(=C1)[NH])F                             Fc1occ(c(=N)c1)F            2.628401
  132178                      OC1=NC(=N)C(F)=CN1                      [NH]C1=N[C@@H](O)NC=C1F                         OC1=NC(=C(CN1)F)[NH]            2.130494
  132179                      FC1=NC(=N)C(F)=CN1                         FC1=NC(=C(CN1)F)[NH]                          Fc1[nH]cc(c(=N)n1)F            2.094816
  132180                      OC1=NC(=N)C(F)=CO1                         OC1=NC(=C(CO1)F)[NH]                             Oc1occ(c(=N)n1)F            2.464497
  132181                      FC1=NC(=N)C(F)=CO1                         FC1=NC(=C(CO1)F)[NH]                             Fc1occ(c(=N)n1)F            2.964354
  132191                      CC1=NC(=N)C=C(F)N1                     FC1=CC(=N[C@H](N1)C)[NH]                     F[C@H]1NC(=NC(=C1)[NH])C            2.511707
  132193                      CC1=NC(=N)N=C(F)N1                     C[C@H]1NC(=NC(=N1)[NH])F                          Cc1[nH]c(F)nc(=N)n1            2.998815
  132194                      CC1=NC(=N)N=C(F)O1                     [NH][C@H]1N=C(C)OC(=N1)F                             Cc1oc(F)nc(=N)n1            40.29949
  132205               NC1=[NH+]C(=N)C=C(F)[N-]1                    F[C@@H]1C=C([NH])NC(=N1)N                          Fc1cc(=N)[nH]c(n1)N            2.916251
  132206                      NC1=NC(=N)C=C(F)O1                    F[C@@H]1OC(=NC(=C1)[NH])N                             N=c1cc(F)oc(n1)N            3.444229
  132207                      NC1=NC(=N)N=C(F)N1                     N[C@H]1NC(=NC(=N1)[NH])F                          Nc1[nH]c(F)nc(=N)n1            41.21310
  132208                      NC1=NC(=N)N=C(F)O1                    [NH][C@@H]1N=C(N)OC(=N1)F                             Nc1oc(F)nc(=N)n1            3.757510
  132212                      FC1=CC(=N)C=C(F)N1                     F[C@H]1NC(=CC(=C1)[NH])F                          Fc1[nH]c(F)cc(=N)c1            42.98928
  132213                      FC1=CC(=N)C=C(F)O1                    F[C@@H]1OC(=CC(=C1)[NH])F                             Fc1oc(F)cc(=N)c1            40.46941
  132216                      FC1=CC(=N)N=C(F)N1                    F[C@@H]1NC(=NC(=C1)[NH])F                          Fc1[nH]c(F)nc(=N)c1            2.308621
  132218                      OC1=NC(=N)C=C(F)O1                     F[C@H]1OC(=NC(=C1)[NH])O                             N=c1cc(F)oc(n1)O            44.20210
  132219                      FC1=CC(=N)N=C(F)O1                     F[C@H]1OC(=NC(=C1)[NH])F                             Fc1oc(F)nc(=N)c1            3.776350
  132225                      OC1=NC(=N)N=C(F)N1                    O[C@@H]1NC(=NC(=N1)[NH])F                          Oc1[nH]c(F)nc(=N)n1            8.109389
  132226                      OC1=NC(=N)N=C(F)O1                    [NH][C@@H]1N=C(O)OC(=N1)F                             Oc1oc(F)nc(=N)n1            3.955996
  132227                      FC1=NC(=N)N=C(F)O1                    [NH][C@@H]1N=C(F)OC(=N1)F                             Fc1oc(F)nc(=N)n1            32.53848
  132271                      CC1=CC(F)=CC(=N)O1                    C[C@@H]1OC(=CC(=C1)F)[NH]                    F[C@@H]1C=C(C)OC(=C1)[NH]            2.537784
  132279                      CC1=NC(=N)NC(F)=N1                     C[C@H]1N=C([NH])NC(=N1)F                    [NH]C1=NC(=N[C@@H](N1)F)C            30.73386
  132281                      CC1=NC(=N)OC(F)=N1                    C[C@@H]1N=C([NH])OC(=N1)F                    [NH]C1=NC(=N[C@@H](O1)F)C            4.134853
  132284                      CC1=NC(F)=CC(=N)N1                    [NH]C1=C[C@@H](N=C(N1)C)F                          Fc1cc(=N)[nH]c(n1)C            39.45749
  132285                      CC1=NC(F)=CC(=N)O1                    [NH]C1=C[C@@H](N=C(O1)C)F                             Fc1cc(=N)oc(n1)C            39.63558
  132288                      CC1=NC(F)=NC(=N)N1                     C[C@H]1NC(=NC(=N1)F)[NH]                    F[C@@H]1N=C(C)NC(=N1)[NH]            2.771047
  132289                      CC1=NC(F)=NC(=N)O1                    C[C@@H]1OC(=NC(=N1)F)[NH]                    F[C@@H]1N=C(C)OC(=N1)[NH]            3.269991
  132299                      NC1=CC(F)=CC(=N)O1                     N[C@H]1OC(=CC(=C1)F)[NH]                     F[C@H]1C=C([NH])OC(=C1)N            38.71252
  132308                      NC1=NC(=N)OC(F)=N1                       NC(=N[C][NH])[N]C(=O)F                     N[C@H]1N=C([NH])OC(=N1)F            30.98255
  132310                      NC1=NC(=O)OC(F)=N1                            O=C=NC(=NC(=O)F)N                             Nc1nc(F)oc(=O)n1            17.32032
  132318                      OC1=CC(F)=CC(=N)N1                     [NH]C1=CC(=C[C@H](N1)O)F                          Fc1cc(O)[nH]c(=N)c1            2.120650
  132320                      OC1=CC(F)=CC(=N)O1                    [NH]C1=CC(=C[C@@H](O1)O)F                     F[C@H]1C=C([NH])OC(=C1)O            2.808394
  132328                      OC1=CC(F)=NC(=O)O1                            O=C=NC(=CC(=O)O)F                             Fc1cc(O)oc(=O)n1            58.38754
  132329                      FC1=CC(F)=NC(=O)O1                            O=C=NC(=CC(=O)F)F                             Fc1cc(F)oc(=O)n1            48.34044
  132330                      OC1=NC(F)=CC(=N)N1                    [NH]C1=C[C@@H](N=C(N1)O)F                          Fc1cc(=N)[nH]c(n1)O            2.336509
  132331                      FC1=CC(=N)NC(F)=N1                    [NH]C1=C[C@@H](N=C(N1)F)F                          Fc1nc(F)[nH]c(=N)c1            2.683738
  132332                      OC1=NC(F)=CC(=N)O1                    [NH]C1=C[C@@H](N=C(O1)O)F                             Fc1cc(=N)oc(n1)O            3.156211
  132334                      FC1=CC(=N)OC(F)=N1                     [NH]C1=C[C@H](N=C(O1)F)F                             Fc1nc(F)oc(=N)c1            3.564183
  132340                      OC1=NC(F)=NC(=N)O1                    [NH]C1=NC(=N[C@@H](O1)O)F                     F[C@H]1N=C([NH])OC(=N1)O            3.979825
  132341                      OC1=NC(=N)OC(F)=N1                       [NH][C]N=C([N]C(=O)F)O                     O[C@H]1N=C([NH])OC(=N1)F            18.15518
  132342                      FC1=NC(F)=NC(=N)O1                       [NH][C][N]C(=NC(=O)F)F                     F[C@H]1N=C([NH])OC(=N1)F            18.06368
  132343                      OC1=NC(F)=NC(=O)O1                        O=C=[N]=C([N]C(=O)O)F                             Fc1nc(O)oc(=O)n1            49.53641
  132344                      OC1=NC(=O)OC(F)=N1                        O=C=[N]=C([N]C(=O)F)O                             Oc1nc(F)oc(=O)n1            46.34511
  132345                      FC1=NC(F)=NC(=O)O1                        O=C=[N]=C([N]C(=O)F)F                             Fc1nc(F)oc(=O)n1            47.08906
  132419                      CC1=CC=C(F)C(=N)N1                    C[C@@H]1NC(=C(C=C1)F)[NH]                          Cc1ccc(c(=N)[nH]1)F            2.439913
  132420                      CC1=CC=C(F)C(=N)O1                    C[C@@H]1OC(=C(C=C1)F)[NH]                         CC1=CCC(=C(O1)[NH])F            36.50559
  132426                      CC1=CN=C(F)C(=N)N1                     CC1=CN=C([C@H](N1)[NH])F                          Cc1cnc(c(=N)[nH]1)F            2.467456
  132430                        CC1=CN=C(F)NC1=N                         FC1=NCC(=C(N1)[NH])C                          Fc1ncc(c(=N)[nH]1)C            2.716904
  132432                        CC1=CN=C(F)OC1=N                         FC1=NCC(=C(O1)[NH])C                             Fc1ncc(c(=N)o1)C            3.147879
  132434                      CC1=NC=C(F)C(=N)N1                         CC1=NCC(=C(N1)[NH])F                          Cc1ncc(c(=N)[nH]1)F            2.507626
  132435                      CC1=NC=C(F)C(=N)O1                         CC1=NCC(=C(O1)[NH])F                             Cc1ncc(c(=N)o1)F            2.844303
  132442                      NC1=CC=C(F)C(=N)O1                     [NH]C1=C(F)C=C[C@H](O1)N                         NC1=CCC(=C(O1)[NH])F            36.31296
  132448                      NC1=CN=C(F)C(=N)N1                    NC1=CN=C([C@@H](N1)[NH])F                          Nc1cnc(c(=N)[nH]1)F            2.326718
  132452                        NC1=CN=C(F)NC1=N                         FC1=NCC(=C(N1)[NH])N                          Fc1ncc(c(=N)[nH]1)N            7.718431
  132454                        NC1=CN=C(F)OC1=N                         FC1=NCC(=C(O1)[NH])N                             Fc1ncc(c(=N)o1)N            7.830421
  132462                      OC1=CC=C(F)C(=N)N1                         OC1=CCC(=C(N1)[NH])F                          Oc1ccc(c(=N)[nH]1)F            8.091429
  132463                        OC1=CC=C(F)NC1=N                         FC1=CCC(=C(N1)[NH])O                          Fc1ccc(c(=N)[nH]1)O            10.90061
  132471                      OC1=CN=C(F)C(=N)N1                     OC1=CN=C([C@H](N1)[NH])F                          Oc1cnc(c(=N)[nH]1)F            46.87225
  132472                      FC1=CN=C(F)C(=N)N1                    FC1=CN=C([C@@H](N1)[NH])F                          Fc1cnc(c(=N)[nH]1)F            2.555133
  132479                      OC1=NC=C(F)C(=N)N1                         OC1=NCC(=C(N1)[NH])F                          Oc1ncc(c(=N)[nH]1)F            8.067871
  132481                      OC1=NC=C(F)C(=N)O1                         OC1=NCC(=C(O1)[NH])F                             Oc1ncc(c(=N)o1)F            36.06659
  132482                        OC1=CN=C(F)OC1=N                         FC1=NCC(=C(O1)[NH])O                             Fc1ncc(c(=N)o1)O            3.104492
  132856                      CC1=CNC(=N)C(F)=C1                         CC1=CC(=C(NC1)[NH])F                         CC1=CNC(=C(C1)F)[NH]            7.738028
  132857                      CC1=CNC(=N)C(F)=N1                     CC1=CN[C@H](C(=N1)F)[NH]                          Cc1c[nH]c(=N)c(n1)F            7.775181
  132864                        CC1=NC(F)=CNC1=N                         FC1=NC(=C(NC1)[NH])C                            Cc1nc(F)c[nH]c1=N            2.146443
  132869                        NC1=CC(F)=COC1=N                         FC1=COC(=C(C1)N)[NH]                               Nc1cc(F)coc1=N            7.580529
  132871                      NC1=CNC(=N)C(F)=C1                         NC1=CC(=C(NC1)[NH])F                         NC1=CNC(=C(C1)F)[NH]            7.313243
  132872                      NC1=CNC(=N)C(F)=N1                    NC1=CN[C@@H](C(=N1)F)[NH]                          Nc1c[nH]c(=N)c(n1)F            7.772117
  132875                      NC1=COC(=N)C(F)=C1                         NC1=CC(=C(OC1)[NH])F                         NC1=COC(=C(C1)F)[NH]            7.280375
  132879                        NC1=NC(F)=CNC1=N                         FC1=NC(=C(NC1)[NH])N                            Nc1nc(F)c[nH]c1=N            34.64780
  132883                      OC1=CNC(=N)C(F)=C1                         OC1=CC(=C(NC1)[NH])F                         OC1=CNC(=C(C1)F)[NH]            2.429326
  132884                [O-]C1=CC(F)=CNC1=[NH2+]                         N[C]1NC=C([CH]C1=O)F                          FC1=CNC(=C(C1)[O])N            7.973456
  132885                      FC1=CNC(=N)C(F)=C1                         FC1=CNC(=C(C1)F)[NH]                            Fc1cc(F)c[nH]c1=N            2.388844
  132886                      OC1=CNC(=N)C(F)=N1                      [NH][C@@H]1NC=C(N=C1F)O                          Oc1c[nH]c(=N)c(n1)F            2.729384
  132887                      FC1=CNC(=N)C(F)=N1                       [NH][C@H]1NC=C(N=C1F)F                            Fc1nc(F)c[nH]c1=N            2.854220
  132891                        OC1=CC(F)=COC1=N                         FC1=COC(=C(C1)O)[NH]                               Oc1cc(F)coc1=N            57.39000
  132892                      FC1=COC(=N)C(F)=C1                         FC1=COC(=C(C1)F)[NH]                               Fc1cc(F)coc1=N            2.657009
  132904                        CC1=COC(=N)C=C1F                         [NH]C1=CC(=C(CO1)C)F                    [NH]C1=C[C@@H](C(=CO1)C)F            2.549055
  132908                        CC1=NC(=N)NC=C1F                         [NH]C1=NC(=C(CN1)F)C                            Cc1nc(=N)[nH]cc1F            2.303156
  132915                        NC1=CNC(=N)N=C1F                    [NH][C@@H]1NC=C(C(=N1)F)N                         [NH]C1=NC(=C(CN1)N)F            50.21248
  132918                        NC1=COC(=N)C=C1F                         [NH]C1=CC(=C(CO1)N)F                    [NH]C1=C[C@@H](C(=CO1)N)F            51.84394
  132927                        FC1=CNC(=N)C=C1F                         [NH]C1=CC(=C(CN1)F)F                            Fc1c[nH]c(=N)cc1F            35.75814
  132931                        FC1=COC(=N)C=C1F                         [NH]C1=CC(=C(CO1)F)F                             N=c1occ(c(c1)F)F            32.54731
  132938                        FC1=COC(=N)NC1=N                  [NH]C1=C(F)CO[C@@H](N1)[NH]                           Fc1coc(=N)[nH]c1=N            2.334760
  132943                        CC1=CNC=C(F)C1=N                         FC1=C([NH])C(=CNC1)C                            Cc1c[nH]cc(c1=N)F            1.944642
  132945                        CC1=COC=C(F)C1=N                         FC1=C([NH])C(=COC1)C                               Cc1cocc(c1=N)F            2.065281
  132951                        OC1=CNC=C(F)C1=N                         FC1=C([NH])C(=CNC1)O                            Oc1c[nH]cc(c1=N)F            37.14780
  132952                        FC1=CNC=C(F)C1=N                           [NH]C1=C(F)CNC=C1F                            Fc1c[nH]cc(c1=N)F            2.663925
  132953                        FC1=COC=C(F)C1=N                           [NH]C1=C(F)COC=C1F                               Fc1cocc(c1=N)F            2.798555
  132955                        CN1C(=N)C=CN=C1F                           [NH]C1=CCN=C(N1C)F                               Cn1c(F)nccc1=N            2.452064
  132957                        CN1C(=N)N=CN=C1F                           CN1C(=NCN=C1F)[NH]                      [NH]C1=NC=N[C@@H](N1C)F            2.605427
  132965                        CN1C=C(F)C=NC1=N                         FC1=CN=C(N(C1)C)[NH]                               Cn1cc(F)cnc1=N            56.53038
  132967                        CN1C=C(F)N=CC1=N                         FC1=NC=C(N(C1)C)[NH]                             Fc1ncc(=N)n(c1)C            2.593725
  132969                      CN1C=CC(=N)C(F)=C1                         CN1CC=C(C(=C1)F)[NH]                         CN1CC(=C(C=C1)[NH])F            2.089902
  132971                      CN1C=NC(=N)C(F)=C1                         CN1CN=C(C(=C1)F)[NH]                         CN1CC(=C(N=C1)[NH])F            2.286877
  132977                        CN1C=NC(=N)N=C1F                       CN1C=N[C@H](N=C1F)[NH]                               Cn1cnc(=N)nc1F            2.918943
  132983                        CN1C=NC(F)=CC1=N                    F[C@@H]1N=CN(C(=C1)[NH])C                             Fc1ncn(c(=N)c1)C            2.358870
  132985                        CN1C=NC(F)=NC1=N                           CN1CN=C(N=C1[NH])F                       CN1C=N[C@H](N=C1[NH])F            2.646271
  132987                        CN1C=CC=C(F)C1=N                           CN1CC=CC(=C1[NH])F                               Cn1cccc(c1=N)F            8.291607
  132989                        CN1C=CN=C(F)C1=N                       CN1C=CN=C([C@H]1[NH])F                               Cn1ccnc(c1=N)F            2.878870
  132991                        CN1C=NC=C(F)C1=N                         FC1=C([NH])N(C=NC1)C                               Cn1cncc(c1=N)F            2.474447
  132995                        CN=C1C=CNC(F)=C1                       C[N]C1=C[C@@H](NC=C1)F                            C[N]C1=CCNC(=C1)F            1.775639
  132996                        CN=C1C=CNC(F)=N1                            CN=c1cc[nH]c(n1)F                            C[N]C1=CCNC(=N1)F            8.907595
  132999                        CN=C1N=CNC(F)=N1                            C[N]C1=NCNC(=N1)F                            CN=c1nc(F)[nH]cn1            36.40432
  133003                          CN=C1N=CNC=C1F                              C[N]C1=NCNC=C1F                              CN=c1nc[nH]cc1F            2.552727
  133005                        CN=C1NC(F)=CC=C1                            C[N]C1=CCC=C(N1)F                            CN=c1cccc([nH]1)F            8.736053
  133008                        CN=C1NC(F)=NC=C1                            C[N]C1=CCN=C(N1)F                            CN=c1ccnc([nH]1)F            2.644411
  133009                        CN=C1NC(F)=NC=N1                            C[N]C1=NCN=C(N1)F                       C[N]C1=NC=N[C@@H](N1)F            2.856977
  133014                        CN=C1OC(F)=NC=N1                            C[N]C1=NCN=C(O1)F                       C[N]C1=NC=N[C@@H](O1)F            4.435223
  133015                        CN=C1NC=C(F)C=N1                            C[N]C1=NC=C(CN1)F                            CN=c1ncc(c[nH]1)F            58.26202
  133017                        CN=C1OC=C(F)C=C1                            C[N]C1=CCC(=CO1)F                               CN=c1ccc(co1)F            58.22730
  133022                        CN=C1NC=NC(F)=N1                            C[N]C1=NC(=NCN1)F                       C[N]C1=N[C@@H](N=CN1)F            3.368118
  133023                        CN=C1OC=CC(F)=C1                            C[N]C1=CC(=CCO1)F                               CN=c1cc(F)cco1            57.86936
  133026                        CN=C1OC=NC(F)=N1                            C[N]C1=NC(=NCO1)F                       C[N]C1=N[C@@H](N=CO1)F            3.738190
  133030                          CN=C1OC=CC=C1F                            C[N]C1=C(F)CC=CO1                                 CN=c1occcc1F            2.907751
  133143                      CC1=C(F)C(=O)N=NO1                       [O][C][C](C(=O)C)F.N#N                               O=c1nnoc(c1F)C            54.28061
  133152                        CC1=C(F)C=NNC1=N                     [NH]C1=C(C)[C@H](C=NN1)F                            Fc1cn[nH]c(=N)c1C            2.714154
  133159                        CC1=C(F)N=NNC1=N                             CC1C([NH])NNNC1F                       N=C1N[N]N=C([C@@H]1C)F            2.793271
  133163                        CC1=C(F)NN=CC1=N                       F[C@H]1NN=CC(=C1C)[NH]                            N=c1cn[nH]c(c1C)F            9.105548
  133167                        CC1=C(F)ON=NC1=N                      [NH][C][C](C(=O)F)C.N#N                       FC1=C(C)C(=N[N]O1)[NH]            43.29811
  133168                        CC1=C(F)ON=NC1=O                       [O][C][C](C(=O)F)C.N#N                               O=c1nnoc(c1C)F            40.10211
  133176                        CC1=CC(F)=NNC1=N                         FC1=NNC(=C(C1)C)[NH]                            Cc1cc(F)n[nH]c1=N            2.589824
  133180                        CC1=CNN=C(F)C1=N                         CC1=C([NH])C(=NNC1)F                            N=c1c(C)c[nH]nc1F            2.671418
  133184                        CC1=NC(=N)NN=C1F                     [NH]C1=N[C@H](C(=NN1)F)C                            Fc1n[nH]c(=N)nc1C            3.121538
  133194                      CC1=NNC(=N)C(F)=N1                     CC1=NN[C@H](C(=N1)F)[NH]                          Cc1nc(F)c(=N)[nH]n1            29.17821
  133196                        CC1=NNC(=N)N=C1F                           [NH]C1NNC(C(N1)F)C                    [NH]C1=N[C@@H](C(=NN1)C)F            2.984303
  133201                        CC1=NNC(F)=CC1=N                      CC1=NN[C@@H](C=C1[NH])F                            N=c1cc(F)[nH]nc1C            32.96943
  133203                        CC1=NNC=C(F)C1=N                         FC1=C([NH])C(=NNC1)C                            N=c1c(F)c[nH]nc1C            1.931522
  133228                      CN1C=NC(=N)C(F)=N1                         CN1CN=C(C(=N1)F)[NH]                             Cn1cnc(=N)c(n1)F            3.401951
  133230                        CN1N=C(F)C=CC1=N                         FC1=NN(C(=CC1)[NH])C                               Cn1nc(F)ccc1=N            3.060510
  133232                        CN1N=C(F)C=NC1=N                         FC1=NN(C(=NC1)[NH])C                             Fc1cnc(=N)n(n1)C            3.119892
  133242                        CN1N=CC(F)=CC1=N                      CN1N=C[C@@H](C=C1[NH])F                               Cn1ncc(cc1=N)F            2.455838
  133244                        CN1N=CC(F)=NC1=N                           FC1CNN(C(N1)[NH])C                    F[C@@H]1C=NN(C(=N1)[NH])C            2.777911
  133246                        CN1N=CC=C(F)C1=N                         FC1=C([NH])N(N=CC1)C                               Fc1ccnn(c1=N)C            27.28898
  133248                        CN1N=CN=C(F)C1=N                       CN1N=CN=C([C@H]1[NH])F                               Cn1ncnc(c1=N)F            2.778422
  133256                        CN1N=NC(F)=CC1=N                             CN1NNC(CC1[NH])F                            CN1[N]N=C(CC1=N)F            2.453928
  133260                        CN1N=NC=C(F)C1=N                             FC1CNNN(C1[NH])C                        CN1[N]N=C[C@H](C1=N)F            2.822281
  133263                        CN=C1C=C(F)ON=N1                        C[N][C][CH]C(=O)F.N#N                          C[N]C1=N[N]OC(=C1)F            60.14292
  133266                        CN=C1C=NNC(F)=C1                       C[N]C1=C[C@@H](F)NN=C1                            CN=c1cc(F)[nH]nc1            28.92182
  133274                        CN=C1N=NOC(F)=N1                         C[N][C][N]C(=O)F.N#N                       C[N]C1=N[C@@H](ON=N1)F            53.67361
  133277                        CN=C1NN=C(F)C=C1                            C[N]C1=CCC(=NN1)F                            CN=c1ccc(n[nH]1)F            2.600914
  133278                        CN=C1NN=C(F)C=N1                            C[N]C1=NCC(=NN1)F                            CN=c1ncc(n[nH]1)F            3.104544
  133280                        CN=C1NN=CC(F)=C1                        C[N]C1=C[C@H](C=NN1)F                            CN=c1cc(F)cn[nH]1            2.799340
  133281                        CN=C1NN=CC(F)=N1                              C[N]C1NNCC(N1)F                       C[N]C1=N[C@@H](C=NN1)F            3.780226
  133282                          CN=C1NN=CC=C1F                            C[N]C1=C(F)CC=NN1                            CN=c1c(F)ccn[nH]1            2.696324
  133284                        CN=C1NN=NC(F)=C1                              C[N]C1NNNC(C1)F                            CN=C1N[N]N=C(C1)F            26.76072
  133286                          CN=C1NN=NC=C1F                            CN=c1c(F)cnn[nH]1                         CN=C1N[N]N=C[C@@H]1F            3.132598
  133311                      NC1=C(F)C(=O)N=NO1                       [O][C][C](C(=O)N)F.N#N                               O=c1nnoc(c1F)N            61.01427
  133322                        NC1=C(F)C=NNC1=N                       NC1=C([NH])NN=C[C@H]1F                            Fc1cn[nH]c(=N)c1N            3.354690
  133329                        NC1=C(F)N=NNC1=N                             NC1C([NH])NNNC1F                       N=C1N[N]N=C([C@@H]1N)F            3.368971
  133333                        NC1=C(F)NN=CC1=N                             NC1C([NH])CNNC1F                      NC1=C([NH])C=NN[C@@H]1F            3.335991
  133337                        NC1=C(F)ON=NC1=N                      N[C](C(=O)F)C(=N)[N][N]                         NC1=C(F)O[N]N=C1[NH]            30.88385
  133338                        NC1=C(F)ON=NC1=O                       [O][C][C](C(=O)F)N.N#N                               O=c1nnoc(c1N)F            39.95324
  133346                        NC1=CC(F)=NNC1=N                         FC1=NNC(=C(C1)N)[NH]                            Nc1cc(F)n[nH]c1=N            2.758490
  133353               NC1=[NH+]C(=N)C(F)=N[N-]1                      FC1=NN=C(N[C@@H]1[NH])N                          Nc1nnc(c(=N)[nH]1)F            27.32959
  133368                      NC1=NNC(=N)C(F)=N1                      FC1=NC(=NN[C@@H]1[NH])N                          Nc1nc(F)c(=N)[nH]n1            29.46585
  133370                        NC1=NNC(=N)N=C1F                    [NH][C@@H]1NN=C(C(=N1)F)N                            Nc1n[nH]c(=N)nc1F            2.673909
  133376                        NC1=NNC(F)=NC1=N                    F[C@@H]1NN=C(C(=N1)[NH])N                            N=c1nc(F)[nH]nc1N            35.14428
  133396                      OC1=C(F)C(=N)N=NO1                      [NH][C][C](C(=O)O)F.N#N                       OC1=C(F)C(=N[N]O1)[NH]            36.49971
  133397                      FC1=C(F)C(=N)N=NO1                      [NH][C][C](C(=O)F)F.N#N                         FC1=C(F)O[N]N=C1[NH]            37.01627
  133398                      FC1=C(F)C(=N)NN=C1                     [NH]C1=C(F)[C@H](C=NN1)F                            Fc1c(F)cn[nH]c1=N            2.881807
  133403                      OC1=C(F)C(=O)N=NO1                       [O][C][C](C(=O)O)F.N#N                               O=c1nnoc(c1F)O            46.11996
  133404                      FC1=C(F)C(=O)N=NO1                       [O][C][C](C(=O)F)F.N#N                               Fc1c(=O)nnoc1F            40.34385
  133410                        FC1=CC(=N)NN=C1F                     [NH]C1=C[C@H](C(=NN1)F)F                            Fc1cc(=N)[nH]nc1F            2.863567
  133428                      FC1=NNC(=N)C(F)=N1                      [NH][C@@H]1NN=C(N=C1F)F                            Fc1nc(F)n[nH]c1=N            3.163051
  133429                        FC1=NNC(=N)NC1=N                [NH][C@H]1N[C@@H]([NH])NN=C1F                        Fc1n[nH]c(=N)[nH]c1=N            2.388537
  133491                     NC(=N)C(=O)C(F)(F)F                          O=C(C(F)(F)F)C(=N)N                   O=C(C(F)(F)F)C(=[NH2])[NH]            9.920312
  133812                       C1C2C3C4=CCC13C24      [CH]1C[C@@]23[C@@H]4[C]1[C@@H]4[C@H]3C2            C1[CH][C]2[C@H]3[C]1C[C@@H]2[CH]3            35.59825
  133813                       C1C=C2C3C4OC13C24                         O=C[CH]C1=C[C]C[CH]1         [CH]1[C][C@H]2[C@]3(C1)O[C@@H]3[CH]2            43.07880
  133814                       C1N2C3C4=CCC13C24                  [CH]1[C][CH]N2[CH][C](C1)C2         C1[CH][C@]23[C@@]41CN([C@@H]24)[CH]3            32.72908
  133816                      N1C2C3OC4C3C1=NC24     N1[CH][C@@H]2[C@@H]3[C]1[N][CH][C@@H]3O2     O1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[N][C            28.70228
  133819                      C1CC23OC4C2C=C1C34                    O=C1CC[C]2[C@@H]1[CH]C=C2     C1C[C@@]23[C@@H]4[C]1[CH][C@H]3[C@@H]4O2            29.46294
  133820                      N1C2C3OC4C=CC2C134                 C1=CO[C@@H]2[C@H](C=C1)N[C]2     [CH]1[CH][C@H]2[C@]34[C@H]1O[C@@H]3[C@H]            40.60932
  133821                       C1C2C3CCC4OC2C134                O=C[C@@H]1C[C]2[C@@H]1CC[CH]2     C1C[C@H]2[C@@]34[C@@H]1O[C@@H]3[C@@H]2C4            44.38319
  133822                     CC12C3C1C1=CC2=CC31         C[C@]12[C]3[CH][C][C@@H]2[C@@H]1C=C3     C[C@@]12[C]3[CH][C@@H]4[C@H]2[C@H]1[C]4[            26.82297
  133823                     CC12C3N1C1C=C2C=C31     C[C@]12N3[C@H]1[C@]14[C@]52[C@H]([C@H]31      C[C@]12[C]3[CH][C@@H]4N1[C@H]2[C]4[CH]3            27.83712
  133824                     OC12C3C1C1=CC2=CC31     O[C@]12[C@@H]3[C@H]1[C@]14[C@]52[C@H]([C     O[C@@]12[C]3[CH][C@@H]4[C@H]2[C@H]1[C]4[            27.02883
  133825                     CC12C3C1C1=CC2C3=C1     C[C@]12[C@H]3[C@@H]2[C@@]24[C@@H]1[C@H]1     C[C@@]12[C@H]3[CH][C]4[C@@H]1[C@@H]2[C]3            29.56992
  133826                     CC12C3N1C1=NC2C3=C1              C#C[C@@H]1N2[C@]1(C)[CH][N][C]2      C[C@@]12[C@@H]3[N][C]4N2[C@H]1[C]3[CH]4            29.73592
  133827                     OC12C3C1C1=CC2C3=C1             OC1=C[CH][C]2[C@@H]1[CH][C][CH]2     O[C@@]12[C@H]3[CH][C]4[C@@H]1[C@@H]2[C]3            36.79589
  133828                      CC12C3C1C1=CC2CC31     C[C@]12[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]3     C[C@]12[C@H]3[CH][C]4[C@@H]2[C@@H]1[C@H]            31.66726
  133829                      CC12C3C1C1=CC2OC31     C[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C@H]3     C[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C]4[C            31.93216
  133832                      NC12C3C1C1=NC2CN31               N[C][C@@H]1[CH][C]2N1C[CH][N]2        N[C@]12[C@@H]3CN4[C@H]1[C@H]2[C]4[N]3            47.75355
  133833                      OC12C3C1C1=CC2CC31     O[C@]12[C@@H]3C[C@@H]4[C@H]1[C@H]2[C@H]3     O[C@]12[C@H]3[CH][C]4[C@@H]2[C@@H]1[C@H]            25.00627
  133834                      OC12C3C1C1=CC2OC31     O[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C@H]3     O[C@]12[C@@H]3O[C@@H]4[C@H]1[C@H]2[C]4[C            19.69767
  133836                     CC12C3C1C1=CC3C2=C1     C[C@@]12[C@H]3[C@@H]1[C@]14[C@@]52[C@@H]     C[C@]12[C]3[CH][C]4[C@H]1[C@H]2[C@H]3[CH            35.86829
  133837                   CC12C3C4N=C(C=C14)N23             C[C@@]1([CH][N]1)C1=C[N][C][CH]1      C[C@]12[C]3[CH][C]4N2[C@@H]1[C@@H]3[N]4            39.74670
  133838                     CC12C3N1C1C=C3C=C21     C[C@@]12N3[C@@H]1[C@]14[C@@]52[C@@H]3[C@       C[C@]12[C]3[CH][C]4[C@H]1N2[C@H]3[CH]4            23.23402
  133839                     OC12C3C1C1=CC3C2=C1     O[C@@]12[C@H]3[C@@H]1[C@]14[C@@]52[C@@H]     O[C@]12[C]3[CH][C]4[C@H]1[C@H]2[C@H]3[CH            29.94140
  133840                      CC12C3C1C1=CC3CC21     C[C@@]12[C@@H]3[C][C@@H]4[C@H]2[C@H]1[C@     C[C@@]12[C@H]3C[C@H]4[C@@H]1[C@@H]2[C]3[            32.06823
  133842                    CC12C3C4CC1C(=N4)N23                 CC1=CC[C@H]2[C@@H]1N=[C][N]2       C[C@@]12[C@H]3C[C@H]4[C@@H]1N2[C]3[N]4            45.21286
  133843                      CC12C3N1C1CC2C3=C1     C[C@]12[N][C@@H]3C[C@H]1[C]1[C@H]2[C@H]3       C[C@]12[C@H]3C[C@H]4N2[C@@H]1[C]3[CH]4            29.19500
  133844                      OC12C3C1C1=CC3CC21     O[C@@]12[C@@H]3[C][C@@H]4[C@H]2[C@H]1[C@     O[C@@]12[C@H]3C[C@H]4[C@@H]1[C@@H]2[C]3[            26.23905
  133845                      OC12C3C1C1=CC3OC21     O[C@@]12[C@H]3O[C@H]4[C@@H]1[C@@H]2[C][C     O[C@@]12[C@H]3O[C@H]4[C@@H]1[C@@H]2[C]3[            36.52107
  133846                      CC12C3C1C1CC3C2=C1     C[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@     C[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3            16.34324
  133847                      CC12C3C1C1OC3C2=C1     C[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@     C[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3            33.71965
  133849                    CC12C3C4CC(C=C14)N23     C[C@]12[C@@H]3[N][C@@H]4[C@H]1[C]2[C@H]3      C[C@]12[C]3[CH][C@H]4N2[C@@H]1[C@@H]3C4            28.40583
  133851                      OC12C3C1C1CC3C2=C1     O[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@     O[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3            16.10464
  133852                      OC12C3C1C1OC3C2=C1     O[C@@]12[C@H]3[C][C@H]4[C@@H]1[C@@H]2[C@     O[C@]12[C]3[CH][C@@H]4[C@H]1[C@H]2[C@H]3            39.44321
  133854                    CC12CC34CC=C(C13)C24          C[C@]12[CH][C]3[C@@H]2[C](C1)C[CH]3       C[C@]12C[C@]34[C@H]1[C]([C@H]23)[CH]C4            42.43835
  133855                    CC12OC34CC=C(C13)C24                  O=C1C[CH][C]2[C@@H]1C(=C2)C       C[C@]12O[C@]34[C@H]1[C]([C@H]23)[CH]C4            42.95069
  133856                    OC12CC34CC=C(C13)C24              O[C@]12[CH][C][CH]C[C]([CH]1)C2       O[C@]12C[C@]34[C@H]1[C]([C@H]23)[CH]C4            31.59481
  133858                      CC1N2C3C4=CCC13C24           C[C@H]1[C]2C[CH][C]3[C@@H]2N1[CH]3     C[C@@H]1N2[C@H]3[C@@]41[C@@H]2[C]3[CH]C4            36.26795
  133860                      OC1C2C3C4=CCC13C24     O[C@@H]1[C@H]2[C@]31C[CH][C]1[C@H]2[C@H]     O[C@@H]1[C@H]2[C@]31C[CH][C][C@@H]3[CH]2            27.08847
  133864                       C1C2CC3OC4CC1C234         [CH]1C[C@@H]2C[C@H]3[C]2[C@@H](O1)C3      C1[C@@H]2C[C@H]3[C@@]42[C@@H]1C[C@H]4O3            44.10203
  133865                       C1C2CN3CC4OC1C234              [CH]1CN2C[C@H]3[C]2[C@@H](O1)C3            C1[C@H]2CN3[C@]42[C@H]1O[C@@H]4C3            34.23513
  133866                       C1C2OC3CC4OC1C234         [CH]1O[C@@H]2C[C@H]3[C]2[C@@H](C1)O3      C1[C@@H]2O[C@H]3[C@@]42[C@@H]1O[C@H]4C3            33.58735
==============================================================================================================================================================
