flow_filelinking.yaml0000644000000000000000000000006414516353402013765 0ustar rootroot- parameter: user_db target: input_db/COCONUT.psv input_db/0000755000000000000000000000000014516353402011363 5ustar rootrootinput_db/COCONUT.psv0000777000000000000000000000000014516353402030567 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psvustar rootrootjob_dag.html0000644000000000000000000001253614516353766012056 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000120714516353402013440 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 13e0cc3fafd14f328197c0b45999abc8 OMETAUSER: alberto comp: '11' create_time: 2023-10-25 20:03:32 PDT-0700 description: '' outdir: /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8 task: 13e0cc3fafd14f328197c0b45999abc8 taskid: b6d12e1e42b64ad6b20e7d38d5a4214b user_db: /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/input_db/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow job_report.html0000644000000000000000001311533714516353765012644 0ustar rootroot [peaceful_mendel] Nextflow Workflow Report

Nextflow workflow report

[peaceful_mendel]

Workflow execution completed successfully!
Run times
26-Oct-2023 03:03:43 - 26-Oct-2023 03:07:33 (duration: 3m 50s)
  1 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_parameters.yaml -w /data/nf_data/server/nf_work/13e0cc3fafd14f328197c0b45999abc8 -with-report /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_report.html -with-timeline /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/13e0cc3fafd14f328197c0b45999abc8' -c /app/launchserver/nextflow.config
CPU-Hours
0.1
Launch directory
/data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8
Work directory
/data/nf_data/server/nf_work/13e0cc3fafd14f328197c0b45999abc8
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
c2eca2671b830aa9624040f1852bcd9b
Workflow session
0669a226-c4dd-498f-bb0c-c2a16850f913
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000075374114516353765013142 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

nextflow_stdout.log0000644000000000000000000000117014516353766013546 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf` [peaceful_mendel] - revision: c2eca2671b [- ] process > chemWalker - [- ] process > chemWalker [ 0%] 0 of 1 executor > local (1) [8e/92213b] process > chemWalker (1) [ 0%] 0 of 1 executor > local (1) [8e/92213b] process > chemWalker (1) [ 0%] 0 of 1 executor > local (1) [8e/92213b] process > chemWalker (1) [100%] 1 of 1 ✔ executor > local (1) [8e/92213b] process > chemWalker (1) [100%] 1 of 1 ✔ Completed at: 26-Oct-2023 03:07:36 Duration : 3m 52s CPU hours : 0.1 Succeeded : 1 nf_cmd.sh0000644000000000000000000000116214516353403011342 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_parameters.yaml -w /data/nf_data/server/nf_work/13e0cc3fafd14f328197c0b45999abc8 -with-report /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_report.html -with-timeline /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_dag.html -with-weblog http://localhost:4000/nf_weblog/13e0cc3fafd14f328197c0b45999abc8 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014516353763011614 5ustar rootrootnf_output/random_walk_output.tsv0000644000000000000000000037346014516353763016305 0ustar rootrootScore InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob 1.0 InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-22,24-25,27-28,30,41-43,46-54,57-62H,3-4,9-10,15-16,20,23,26,29,31-40H2,1-2H3 920.0;820.0;460.0;696.0 2 385.1672:[C]([C])[C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O1)[O])[O])[O];681.3482:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])O1)[O])[O])[O];682.375:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C]([C])[C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O1)[O])[O])[O];683.3422:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C][C]([C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])O1)[O])[O])[O])OC([C])=O 958.565371924 CNP0326194 C53H82O15 385.1672:[C15H26O11+2H]+H+;681.3482:[C35H54O13-H]+;682.375:[C35H55O13-H]+;683.3422:[C34H51O14]+ UHFFFAOYSA DJKSRTYQAWKUME 269.71300260778366 385.1672_511.3;681.3482_999.0;682.375_587.6;683.3422_499.5 4 5 162 162_CNP0326194 1.0 0.8474865472902525 InChI=1S/C51H74N8O10/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(61)58(9)44-37(8)69-51(68)38(28-29-42(52)60)55-45(62)35(6)53-48(65)41-26-25-30-59(41)50(67)40(32-34(4)5)57-47(64)39(31-33(2)3)56-46(63)36(7)54-49(44)66/h10-24,27,33-41,44H,25-26,28-32H2,1-9H3,(H2,52,60)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64) 1001.0;896.0;958.0;1001.0 2 385.1672:[C]([C][C](C(=O)O[C]([C])[C](C(=N[C]([C])C(=[N])[O])[O])N([C])[C]=O)N=[C][O])C(=[N])[O];681.3482:[C]1[C][C]N2[C]1C(=N[C]([C])C(=N[C]([C][C]C(=[N])[O])C(=O)O[C]([C])[C](C(=N[C]([C])C(=N[C]C(=N[C]([C][C]([C])[C])C2=O)[O])[O])[O])N([C])[C]=O)[O])[O];682.375:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C][C]=[C]C(N([C])[C]([C]([C])OC([C]([C][C]C(=[N])[O])N=C([C][C])[O])=O)C(=N[C]([C])C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[O])=O;683.3422:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C]C(N([C])[C]([C]([C])OC([C]([C][C]C(=[N])[O])N=C([C]([C])N=C([C]1[C][C][C]N1[C]=O)[O])[O])=O)C(=N[C]([C])C(=[N])[O])[O])=O 958.552790568 CNP0115080 C51H74N8O10 385.1672:[C15H22N5O7]+H+;681.3482:[C30H46N8O10+2H]+H+;682.375:[C35H49N6O8]+H+;683.3422:[C33H44N7O9]+H+ UHFFFAOYSA BBDFZPOSUPYDAK 228.57814133935744 385.1672_511.3;681.3482_999.0;682.375_587.6;683.3422_499.5 4 5 162 162_CNP0115080 0.36360018821590007 0.8217624256763474 InChI=1S/C46H87O18P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(48)59-31-33(61-36(49)29-27-25-23-21-18-16-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58) 808.0;708.0;1044.0 2 681.3482:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O];682.375:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O];683.3422:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C])=O)[C]OP([O])(=O)O[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O] 958.563002574 CNP0000801 C46H87O18P 681.3482:[C32H59O13P-H]+;682.375:[C32H59O13P]+;683.3422:[C31H56O14P]+ UHFFFAOYSA ZWDAUXLWVZOJJS 221.6400112594233 681.3482_999.0;682.375_587.6;683.3422_499.5 3 5 162 162_CNP0000801 0.47085573482350407 0.8217624256763474 InChI=1S/C46H87O18P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(48)59-31-33(61-36(49)29-27-25-23-21-18-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58) 808.0;708.0;1044.0 2 681.3482:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O];682.375:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O];683.3422:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C])=O)[C]OP([O])(=O)O[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O] 958.563002574 CNP0186938 C46H87O18P 681.3482:[C32H59O13P-H]+;682.375:[C32H59O13P]+;683.3422:[C31H56O14P]+ UHFFFAOYSA XSZMSSKWMWOHKA 221.6400112594233 681.3482_999.0;682.375_587.6;683.3422_499.5 3 5 162 162_CNP0186938 0.47085573482350407 0.8217624256763474 InChI=1S/C46H87O18P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(49)61-33(31-59-35(48)28-26-24-22-20-18-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58) 808.0;708.0;1044.0 2 681.3482:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O])OC([C][C][C][C][C][C][C][C])=O;682.375:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O])OC([C][C][C][C][C][C][C][C])=O;683.3422:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])OC([C][C][C][C][C])=O 958.5630025740002 CNP0219621 C46H87O18P 681.3482:[C32H59O13P-H]+;682.375:[C32H59O13P]+;683.3422:[C31H56O14P]+ UHFFFAOYSA PHGKFMAVCCAYQW 221.6400112594233 681.3482_999.0;682.375_587.6;683.3422_499.5 3 5 162 162_CNP0219621 0.47085573482350407 0.8217624256763474 InChI=1S/C46H87O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(49)61-33(31-59-35(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58) 808.0;708.0;1044.0 2 681.3482:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O])OC([C][C][C][C][C][C][C])=O;682.375:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C]1[C]([C]([C]([C]([C]1[O])[O])[O])[O])[O])OC([C][C][C][C][C][C][C])=O;683.3422:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])OC([C][C][C][C])=O 958.563002574 CNP0367421 C46H87O18P 681.3482:[C32H59O13P-H]+;682.375:[C32H59O13P]+;683.3422:[C31H56O14P]+ UHFFFAOYSA WCVWWEZKVLRIFY 221.6400112594233 681.3482_999.0;682.375_587.6;683.3422_499.5 3 5 162 162_CNP0367421 0.47085573482350407 0.8206636046345519 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681.3482_999.0;682.375_587.6;683.3422_499.5 3 5 162 162_CNP0123089 0.6709497798278214 0.7798364463320524 InChI=1S/C51H74N8O10/c1-27(2)22-31(8)40-48(65)56-41(43(61)35-25-52-36-21-17-16-20-34(35)36)51(68)59(11)38(24-30(7)26-60)46(63)53-32(9)45(62)57-42(44(69-12)33-18-14-13-15-19-33)49(66)54-39(29(5)6)50(67)58(10)37(23-28(3)4)47(64)55-40/h13-22,25,28-32,37-44,52,60-61H,23-24,26H2,1-12H3,(H,53,63)(H,54,66)(H,55,64)(H,56,65)(H,57,62) 1423.0;1101.0;915.0;1409.0 2 385.1672:[c]1[c][c]c2c([c]nc2[c]1)[C]([C]C([N][C]([C][C]([C])[C][O])C(=N[C]([C])[C][O])[O])=O)[O];681.3482:[c]1[c][c]c2c([c]nc2[c]1)[C]([C](C(N([C])[C]([C][C]([C])[C][O])C(=N[C]([C])C(=[N])[O])[O])=O)N=C([C]([C]([C])[C]=C([C])[C])N=C([C]([C])N([C])[C]=O)[O])[O])[O];682.375:[c]1[c][c]c2c([c]nc2[c]1)[C]([C](C(N([C])[C]([C][C]([C])[C][O])C(=N[C]([C])C(=[N])[O])[O])=O)N=C([C]([C]([C])[C]=C([C])[C])N=C([C]([C][C]([C])[C])[N])[O])[O])[O];683.3422:[c]1[c][c]c2c([c]nc2[c]1)[C]([C](C(N([C])[C]([C][C]([C])[C][O])C(=N[C]([C])C(=N[C]([C]O[C])[C][O])[O])[O])=O)N=C([C]([C]([C])[C]=C([C])[C])N=[C][O])[O])[O] 958.552790568 CNP0178461 C51H74N8O10 385.1672:[C20H25N3O5-2H]+;681.3482:[C34H48N7O8-H]+;682.375:[C35H52N7O7]+;683.3422:[C34H48N6O9-H]+ UHFFFAOYSA XGABDNSUMSTTJN 210.3320294832016 385.1672_511.3;681.3482_999.0;682.375_587.6;683.3422_499.5 4 5 162 162_CNP0178461 0.3462582140383766 0.726022943041729 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796.51065724009 CNP0120834 C45H70N3O9+ 393.2919:[C24H42O4-H]+;498.3013:[C28H37N3O5+2H]+H+;519.2892:[C28H42NO8-H]+;520.2964:[C30H40N3O5-2H]+;521.302:[C30H40N3O5-H]+;529.3346:[C30H42N2O6+2H]+H+;665.4514:[C37H61NO9+H]+H+;780.4965:[C44H67N3O9-H]+ UHFFFAOYSA KIRGQHODGBPZBD 204.28945672719405 393.2919_28.3;498.3013_48.8;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 8 16 682 682_CNP0120834 0.3385437396527046 0.8112557856727225 InChI=1S/C43H72O13/c1-21-10-13-43(20-54-38-35(51)33(49)32(48)27(56-38)18-53-37-34(50)31(47)23(3)26(17-44)55-37)15-14-41(6)24(30(43)22(21)2)8-9-29-39(4)16-25(46)36(52)40(5,19-45)28(39)11-12-42(29,41)7/h8,21-23,25-38,44-52H,9-20H2,1-7H3 696.0;796.0;896.0;1244.0;1144.0;1044.0;1056.0;1592.0;460.0 2 335.2582:[C]1[C]=[C]C([C])([C][C])C2([C])[C][C][C]3C([C])([C][C]([C](C3([C])[C][O])[O])[O])[C]12;336.256:[C]1[C]=[C]C([C])([C][C])C2([C])[C][C][C]3C([C])([C][C]([C](C3([C])[C][O])[O])[O])[C]12;426.3155:[C]1[C]=C2[C]3[C]([C])[C][C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]([C](C5([C])[C][O])[O])[O])[C]14;519.2892:[C]1[C]=C2[C][C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O];520.2964:[C]1[C]=C2[C][C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O];521.302:[C]1[C]=C2[C][C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O];529.3346:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]([C]([C]5[C])[O])[O])[C]14)[C]O[C]([C]([C][O])[O])[O];665.4514:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]([C]([C])[C]14)[C]([C])[C][O])[C]O[C]5[C]([C]([C]([C]([C]O[C]O[C]([C][O])[C][C])O5)[O])[O])[O];780.4965:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]([C](C5([C])[C][O])[O])[O])[C]14)[C]O[C]6[C]([C]([C]([C]([C]O[C]7[C]([C]([C]([C])[C]([C])O7)[O])[O])O6)[O])[O])[O] 796.4972923640001 CNP0086348 C43H72O13 335.2582:[C21H34O3]+H+;336.256:[C21H34O3+H]+H+;426.3155:[C28H44O3-2H]+;519.2892:[C29H45O8-2H]+;520.2964:[C29H45O8-H]+;521.302:[C29H45O8]+;529.3346:[C32H49O6]+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA UXPIKHJBVZTUNU 198.09645050768847 335.2582_54.9;336.256_51.1;426.3155_40.5;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0086348 0.6938550117304653 0.79275038858885 InChI=1S/C49H68N2O7/c1-3-4-5-16-41(53)28-25-38-23-21-36-12-6-7-13-37(36)22-24-39-15-10-29-49(58,32-35-19-26-42(54)27-20-35)48(39)51-46(44(38)31-43(55)33-52)18-9-17-45-40(30-47(56)57)14-8-11-34(2)50-45/h6-7,10,12-13,15,19-20,25-28,34,39-41,43,45-46,48,50-55,58H,3-5,8-9,11,14,16-18,21,23,29-33H2,1-2H3,(H,56,57) 1101.0;1101.0;1508.0;1201.0;896.0;960.0;896.0;460.0 2 426.3155:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c][c][c]c1C#[C])=C([C][C]([C][O])[O])[C]([C][C][C])[N])[O];498.3013:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c][c][c]c1C#C[C]2[C]=[C][C]C([C]c3[c][c]c([c][c]3)[O])([C]2[N])[O])=[C])[O];519.2892:[C]1[C][C][C]([C]C(=O)[O])[C]([C][C][C][C]([C][C][C][O])[N][C]2[C]([C]=[C][C]C2([C]c3[c][c]c([c][c]3)[O])[O])C#[C])[N][C]1[C];520.2964:[c]1[c][c]c([C][C]C([C]=[C][C]([C])[O])=C([C][C]([C][O])[O])[C][C][C][C][C]2[C]([C][C][C][C]([C])[N]2)[C]C(=O)[O])c([c]1)C#[C];521.302:[C]([C])[C][C][C][C]([C]=[C]C=1[C][C]c2[c][c][c][c]c2C#C[C]3[C]=[C][C]C([C]c4[c][c]c([c][c]4)[O])([C]3[N][C]([C])[C]1)[O])[O];529.3346:[C]1[C][C][C]([C]C(=O)[O])[C]([C][C][C][C]([C][C][C]([C][O])[O])[N][C]2[C][C]=[C][C]C2([C]c3[c][c]c([c][c]3)[O])[O])[N][C]1[C];665.4514:[C]([C])[C][C][C][C]([C]=[C]C=1[C][C]c2[c][c][c][c]c2C#C[C]3[C]=[C][C]C([C]c4[c][c]c([c][c]4)[O])([C]3[N][C]([C][C][C][C]5[C][C][C][C][C]([C])[N]5)[C]1)[O])[O];780.4965:[C]([C])[C][C][C][C]([C]=[C]C=1[C][C]c2[c][c][c][c]c2C#C[C]3[C]=[C][C]C([C]c4[c][c]c([c][c]4)[O])([C]3[N][C]([C][C][C][C]5[C]([C][C][C][C]([C])[N]5)[C]C(=O)[O])C1[C][C]([C])[O])[O])[O] 796.502652516 CNP0087974 C49H68N2O7 426.3155:[C27H38NO3+H]+H+;498.3013:[C33H38NO3+H]+H+;519.2892:[C31H41N2O5-2H]+;520.2964:[C32H44NO5-2H]+;521.302:[C35H41NO3-2H]+;529.3346:[C30H45N2O6]+;665.4514:[C44H58N2O3+2H]+H+;780.4965:[C49H66N2O6+H]+H+ UHFFFAOYSA YURAMZSILUBPSX 193.5777111134164 426.3155_40.5;498.3013_48.8;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 8 16 682 682_CNP0087974 0.32324318867288665 0.7926969593069965 InChI=1S/C43H72O13/c1-23-38(45)32(48-7)19-36(51-23)55-40-25(3)53-37(21-34(40)50-9)56-39-24(2)52-35(20-33(39)49-8)54-27-12-15-41(4)26(18-27)10-11-29-28(41)13-16-42(5)30(31(44)22-47-6)14-17-43(29,42)46/h23-30,32-40,45-46H,10-22H2,1-9H3 696.0;796.0;1156.0;1256.0;1156.0;1056.0;1256.0;1628.0;460.0 2 335.2582:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]C3([C]12)[O])C([C]O[C])=O;336.256:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]C3([C]12)[O])C([C]O[C])=O;393.2919:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O])O[C]4[C][C]([C][C]([C])O4)O[C];519.2892:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])C([C]O[C])=O)O[C]5[C][C]([C]([C]O5)O[C][O])O[C];520.2964:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])C([C]O[C])=O)O[C]5[C][C]([C]([C]O5)O[C][O])O[C];521.302:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])C([C]O[C])=O)O[C]5[C][C]([C]([C]O5)O[C][O])O[C];529.3346:[C]1[C][C]([C][C]([C])[C]1[C])O[C]2[C][C]([C]([C]([C])O2)O[C]3[C][C]([C]([C]([C])O3)O[C]4[C][C][C]([C]([C])O4)[O])O[C])O[C];665.4514:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])C([C]O[C])=O)O[C][C][C]([C]([C][C])O[C]5[C][C]([C]([C]([C])O5)O[C][C])O[C])O[C];780.4965:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])C([C]O[C])=O)O[C]5[C][C]([C]([C]([C])O5)O[C]6[C][C]([C]([C]([C])O6)O[C]7[C][C]([C][C]([C])O7)O[C])O[C])O[C] 796.4972923639999 CNP0326392 C43H72O13 335.2582:[C21H34O3]+H+;336.256:[C21H34O3+H]+H+;393.2919:[C24H39O4+H]+H+;519.2892:[C29H45O8-2H]+;520.2964:[C29H45O8-H]+;521.302:[C29H45O8]+;529.3346:[C28H46O9+2H]+H+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA XWKVTZNWBFYSPF 193.564664487093 335.2582_54.9;336.256_51.1;393.2919_28.3;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0326392 0.6394037649056659 0.7369336755313542 InChI=1S/C43H72O13/c1-22-28(46)29(47)31(49)34(53-22)56-33-23(20-44)54-35(32(50)30(33)48)55-27-11-12-38(4)24(39(27,5)21-45)9-13-40(6)25(38)10-14-41(7)26-19-37(2,3)15-17-43(26,36(51)52)18-16-42(40,41)8/h22-35,44-50H,9-21H2,1-8H3,(H,51,52) 1592.0;1144.0;1244.0;1492.0;1256.0;1628.0;460.0 2 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796.4972923639999 CNP0271523 C43H72O13 409.3231:[C25H42O4+2H]+H+;519.2892:[C25H41O11+H]+H+;520.2964:[C25H41O11+2H]+H+;521.302:[C25H43O11+H]+H+;529.3346:[C32H51O6-2H]+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA STXDSCYYKKEUSA 179.94811002955217 409.3231_41.1;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 7 16 682 682_CNP0271523 0.6895438274761645 0.7344882505134901 InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3 696.0;796.0;1392.0;1392.0;1492.0;1256.0;1592.0;460.0 2 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796.4972923640001 CNP0266595 C43H72O13 335.2582:[C21H34O3]+H+;336.256:[C21H34O3+H]+H+;519.2892:[C25H43O11]+;520.2964:[C25H43O11]+H+;521.302:[C25H43O11+H]+H+;529.3346:[C32H51O6-2H]+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA JVUSSFLOGJOFHV 179.35097405274075 335.2582_54.9;336.256_51.1;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 8 16 682 682_CNP0266595 0.6334835161049245 0.7282565877325797 InChI=1S/C43H72O13/c1-21-31(45)33(47)35(49)36(52-21)53-24-19-27-40(7)15-13-28(55-37-34(48)32(46)25(54-37)20-51-22(2)44)38(3,4)26(40)12-17-41(27,8)42(9)16-11-23(30(24)42)43(10)18-14-29(56-43)39(5,6)50/h21,23-37,45-50H,11-20H2,1-10H3 1056.0;1056.0;1492.0;1604.0;1504.0;1268.0;708.0;460.0 2 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796.4972923639999 CNP0217873 C43H72O13 335.2582:[C21H35O3]+;336.256:[C21H35O3]+H+;519.2892:[C25H41O11+H]+H+;520.2964:[C29H46O8-2H]+;521.302:[C29H46O8-H]+;529.3346:[C32H51O6-2H]+;665.4514:[C38H64O9]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA DTIMJEQQKUQIDR 177.82929581085858 335.2582_54.9;336.256_51.1;519.2892_999.0;520.2964_488.4;521.302_94.4;529.3346_33.9;665.4514_28.3;780.4965_31.6 8 16 682 682_CNP0217873 0.658636512001101 0.6971591833397005 InChI=1S/C43H72O13/c1-21-29(47)32(50)34(56-36-33(51)31(49)30(48)25(19-44)54-36)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3 696.0;796.0;1392.0;1392.0;1492.0;1592.0;460.0 2 335.2582:[C]1[C]C([C])([C])[C][C]2C3=[C][C]([C]C([C])([C])C3([C])[C][C](C12[C][O])[O])O[C];336.256:[C]1[C]C([C])([C])[C][C]2C3=[C][C]([C]C([C])([C])C3([C])[C][C](C12[C][O])[O])O[C];519.2892:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])C([C])([C])[C]([C])C([C])([C])[C][C]O[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[O];520.2964:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])C([C])([C])[C]([C])C([C])([C])[C][C]O[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[O];521.302:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])C([C])([C])[C]([C])C([C])([C])[C][C]O[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[O];665.4514:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C]([C]=C([C]4[C]C([C])([C])[C][C][C]4[C][O])[C]3[C])O[C])C12[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])O[C]O[C][C][O];780.4965:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C]([C]=C4[C]5[C]C([C])([C])[C][C]C5([C][O])[C]([C]C43[C])[O])O[C])C12[C])O[C]6[C]([C]([C]([C]([C])O6)[O])[O])O[C]7[C]([C]([C]([C]([C])O7)[O])[O])[O] 796.497292364 CNP0381281 C43H72O13 335.2582:[C21H34O3]+H+;336.256:[C21H34O3+H]+H+;519.2892:[C25H43O11]+;520.2964:[C25H43O11]+H+;521.302:[C25H43O11+H]+H+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA YHMWBPJAGYHAJW 170.2357777872882 335.2582_54.9;336.256_51.1;519.2892_999.0;520.2964_488.4;521.302_94.4;665.4514_28.3;780.4965_31.6 7 16 682 682_CNP0381281 0.634110926096416 0.4490047988773265 InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)27-19-15-14-18-26-41(50)29-21-16-20-28-40(49)25-17-12-10-8-6-4-3-5-7-9-11-13-22-34-45(54)46(55)37-38-47(56)57/h1,17,21,25,29,35-36,39-46,48-55H,3-16,18,20,22,24,26,28,31-34H2,(H,56,57) 696.0;696.0;808.0;796.0;896.0;448.0;448.0;908.0;460.0 2 335.2582:[C]([C])[C][C][C][C]=[C][C]([C][C][C][C]=[C][C]([C][C][C][C]C#C[C][O])[O])[O];336.256:[C]([C][C][C][C][C][C][C][C][C]([C](C#[C])[O])[O])[C][C][C][C][C]=[C][C]([C])[O];393.2919:[C]([C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C]=[C][C][C][C][C];409.3231:[C]([C][C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C]=[C][C]([C][C][C][C]=[C][C]([C])[O])[O];426.3155:[C]([C][C][C][C])[C][C][C][C][C]=[C][C]([C][C][C][C]=[C][C]([C][C][C][C]C#C[C](C#C[C])[O])[O])[O];498.3013:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C]([C]=[C][C])[O])[O])[O])[O])[O])[O];529.3346:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C]([C]=[C][C][C][C])[O])[O])[O])[O])[O])[O];665.4514:[C]([C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C]=[C][C][C][C][C][C]=[C][C]([C][C][C][C]C#C[C](C#C[C][C]([C][C][C])[O])[O])[O];780.4965:C(#[C])[C][C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[O])[O])[O])[O])[O] 796.512548504 CNP0140334 C47H72O10 335.2582:[C21H34O3]+H+;336.256:[C21H35O3]+H+;393.2919:[C24H39O4+H]+H+;409.3231:[C25H46O4-H]+;426.3155:[C28H44O3-2H]+;498.3013:[C30H43O6-H]+;529.3346:[C32H47O6+H]+H+;665.4514:[C41H63O7-2H]+;780.4965:[C47H70O9+H]+H+ UHFFFAOYSA NIZILVGZRWGVQW 109.64021272866422 335.2582_54.9;336.256_51.1;393.2919_28.3;409.3231_41.1;426.3155_40.5;498.3013_48.8;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0140334 0.2857937056645433 0.4490047988773265 InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)29-21-16-15-20-28-41(50)27-19-13-10-12-18-26-40(49)25-17-11-8-6-4-3-5-7-9-14-22-34-45(54)46(55)37-38-47(56)57/h1,19,27,35-36,39,41-46,48,50-55H,3-18,20,22,24-26,28,31-34H2,(H,56,57) 696.0;696.0;808.0;796.0;896.0;448.0;448.0;908.0;460.0 2 335.2582:[C]([C])[C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C][C]C#C[C][O])[O])=O;336.256:[C]([C][C][C][C][C][C][C][C]([C](C#[C])[O])[O])[C][C][C][C][C]C([C][C][C])=O;393.2919:[C]([C][C][C][C][C][C][C][C][C](C#CC(=O)[O])[O])[C][C][C][C][C]C([C][C][C][C][C])=O;409.3231:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C])[O])=O;426.3155:[C]([C][C][C])[C][C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C][C]C#C[C](C#C[C])[O])[O])=O;498.3013:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C])=O)[O])[O])[O])[O])[O];529.3346:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C])=O)[O])[O])[O])[O])[O];665.4514:[C]([C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C]C([C][C][C][C][C][C]=[C][C][C][C][C][C]C#C[C](C#C[C][C]([C][C][C])[O])[O])=O;780.4965:C(#[C])[C][C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])=O)[O])[O])[O])[O] 796.512548504 CNP0180202 C47H72O10 335.2582:[C21H34O3]+H+;336.256:[C21H35O3]+H+;393.2919:[C24H39O4+H]+H+;409.3231:[C25H46O4-H]+;426.3155:[C28H44O3-2H]+;498.3013:[C30H43O6-H]+;529.3346:[C32H47O6+H]+H+;665.4514:[C41H63O7-2H]+;780.4965:[C47H70O9+H]+H+ UHFFFAOYSA DHSSYQMKWZSZRR 109.64021272866422 335.2582_54.9;336.256_51.1;393.2919_28.3;409.3231_41.1;426.3155_40.5;498.3013_48.8;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0180202 0.29764374140372013 0.4490047988773265 InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)27-19-15-14-18-26-41(50)29-21-16-20-28-40(49)25-17-12-10-8-6-4-3-5-7-9-11-13-22-34-45(54)46(55)37-38-47(56)57/h1,21,29,35-36,39,41-46,48,50-55H,3-18,20,22,24-26,28,31-34H2,(H,56,57) 696.0;696.0;808.0;796.0;896.0;448.0;448.0;908.0;460.0 2 335.2582:[C]([C])[C][C][C][C][C]C([C][C][C][C]=[C][C]([C][C][C][C]C#C[C][O])[O])=O;336.256:[C]([C][C][C][C][C][C][C][C][C]([C](C#[C])[O])[O])[C][C][C][C][C][C]C([C])=O;393.2919:[C]([C][C][C][C][C][C][C][C][C][C](C#CC(=O)[O])[O])[C][C][C][C][C][C]C([C][C][C])=O;409.3231:[C]([C][C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C][C]C([C][C][C][C]=[C][C]([C])[O])=O;426.3155:[C]([C][C][C][C])[C][C][C][C][C][C]C([C][C][C][C]=[C][C]([C][C][C][C]C#C[C](C#C[C])[O])[O])=O;498.3013:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C]C([C][C][C])=O)[O])[O])[O])[O])[O];529.3346:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C]C([C][C][C][C][C])=O)[O])[O])[O])[O])[O];665.4514:[C]([C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C][C]C([C][C][C][C]=[C][C][C][C][C][C]C#C[C](C#C[C][C]([C][C][C])[O])[O])=O;780.4965:C(#[C])[C][C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C][C]([C]=[C][C][C][C]C([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])=O)[O])[O])[O])[O] 796.512548504 CNP0306842 C47H72O10 335.2582:[C21H34O3]+H+;336.256:[C21H35O3]+H+;393.2919:[C24H39O4+H]+H+;409.3231:[C25H46O4-H]+;426.3155:[C28H44O3-2H]+;498.3013:[C30H43O6-H]+;529.3346:[C32H47O6+H]+H+;665.4514:[C41H63O7-2H]+;780.4965:[C47H70O9+H]+H+ UHFFFAOYSA USYFRMJGFGCOEV 109.64021272866422 335.2582_54.9;336.256_51.1;393.2919_28.3;409.3231_41.1;426.3155_40.5;498.3013_48.8;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0306842 0.2979700438332529 0.4490047988773265 InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)29-21-16-15-20-28-41(50)27-19-13-10-12-18-26-40(49)25-17-11-8-6-4-3-5-7-9-14-22-34-45(54)46(55)37-38-47(56)57/h1,18,26,35-36,39-40,42-46,48-49,51-55H,3-17,19-20,22,24-25,27-28,31-34H2,(H,56,57) 696.0;696.0;808.0;796.0;896.0;448.0;448.0;908.0;460.0 2 335.2582:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C]C#C[C][O])=O)[O];336.256:[C]([C][C][C][C][C][C][C][C]([C](C#[C])[O])[O])[C][C][C][C][C][C]([C]=[C][C])[O];393.2919:[C]([C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C][C][C]=[C][C][C][C];409.3231:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C])=O)[O];426.3155:[C]([C][C][C])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C]C#C[C](C#C[C])[O])=O)[O];498.3013:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C])[O])=O)[O])[O])[O])[O];529.3346:C(#[C])[C]([C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C])[O])=O)[O])[O])[O])[O];665.4514:[C]([C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C][C][C]=[C][C][C][C][C][C]C([C][C][C][C]C#C[C](C#C[C][C]([C][C][C])[O])[O])=O;780.4965:C(#[C])[C][C]=[C][C]([C][C][C][C]([C]C#C[C](C#C[C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[O])=O)[O])[O])[O] 796.512548504 CNP0433400 C47H72O10 335.2582:[C21H34O3]+H+;336.256:[C21H35O3]+H+;393.2919:[C24H39O4+H]+H+;409.3231:[C25H46O4-H]+;426.3155:[C28H44O3-2H]+;498.3013:[C30H43O6-H]+;529.3346:[C32H47O6+H]+H+;665.4514:[C41H63O7-2H]+;780.4965:[C47H70O9+H]+H+ UHFFFAOYSA QYVABVKFJSEKLK 109.64021272866422 335.2582_54.9;336.256_51.1;393.2919_28.3;409.3231_41.1;426.3155_40.5;498.3013_48.8;529.3346_33.9;665.4514_28.3;780.4965_31.6 9 16 682 682_CNP0433400 0.29803171244984955 0.3269141008931933 InChI=1S/C47H72O10/c1-7-8-10-15-30-22-47(41(53)54)21-20-42(2,27-48)23-32(47)31-16-17-36-43(3)24-34(55-25-29-13-11-9-12-14-29)39(57-40-38(52)37(51)33(50)26-56-40)44(4,28-49)35(43)18-19-45(36,5)46(30,31)6/h9,11-14,16,30,32-40,48-52H,7-8,10,15,17-28H2,1-6H3,(H,53,54) 696.0;796.0;1244.0;1144.0;1144.0;1044.0;448.0 2 335.2582:[C]([C])[C][C][C][C]1[C]C2([C][C]C([C])([C][C]2C(=[C][C])[C]1[C])[C][O])C(=O)[O];336.256:[C]([C])[C][C][C][C]1[C]C2([C][C]C([C])([C][C]2C(=[C][C])[C]1[C])[C][O])C(=O)[O];409.3231:[C]([C])[C][C][C][C]1[C]C2([C][C][C]([C])[C][C]2C3=[C][C][C]4[C]([C])[C][C][C]C4([C])C13[C])C(=O)[O];426.3155:[C]([C])[C][C][C]1[C]C2([C][C]C([C])([C][C]2C3=[C][C][C]4[C]([C])[C][C][C]C4([C])C13[C])[C][O])C(=O)[O];498.3013:[c]1[c][c][c]c([c]1)[C]O[C]2[C]C3([C])[C]([C][C]C4([C])[C]3[C][C]=[C][C]4[C])[C]([C])[C]2O[C]5[C]([C]([C]([C]O5)[O])[O])[O];665.4514:[C]([C])[C][C][C][C]1[C][C]([C])[C]C2=[C][C][C]3C4([C])[C][C]([C](C([C])([C][O])[C]4[C][C]C3([C])C12[C])O[C]5[C]([C]([C]([C]O5)[O])[O])[O])O[C]c6[c][c][c][c][c]6;780.4965:[C]([C])[C][C][C]1[C]C2([C][C]C([C])([C][C]2C3=[C][C][C]4C5([C])[C][C]([C](C([C])([C][O])[C]5[C][C]C4([C])C13[C])O[C]6[C]([C]([C]([C]O6)[O])[O])[O])O[C]c7[c][c][c][c][c]7)[C][O])C(=O)[O] 796.5125485039999 CNP0094823 C47H72O10 335.2582:[C21H34O3]+H+;336.256:[C21H34O3+H]+H+;409.3231:[C28H43O2-2H]+;426.3155:[C28H43O3-H]+;498.3013:[C30H40O6+H]+H+;665.4514:[C41H60O7]+H+;780.4965:[C46H69O10-H]+ UHFFFAOYSA PPOPPNCWUKIHMP 79.82750219051097 335.2582_54.9;336.256_51.1;409.3231_41.1;426.3155_40.5;498.3013_48.8;665.4514_28.3;780.4965_31.6 7 16 682 682_CNP0094823 0.4271943769211326 0.2248841383698477 InChI=1S/C43H72O13/c1-21(2)16-23(53-38-35(50)33(48)31(46)28(19-44)54-38)17-22(3)24-12-13-43(8)37-27(52-9)18-26-25(41(37,6)14-15-42(24,43)7)10-11-30(40(26,4)5)56-39-36(51)34(49)32(47)29(20-45)55-39/h16,18,22-25,27-39,44-51H,10-15,17,19-20H2,1-9H3 1392.0;908.0;1604.0;460.0 2 393.2919:[C]1[C][C]([C]([C])[C][C]([C]=C([C])[C])O[C]([C][O])O[C][C][O])C2([C])[C][C][C]([C])[C]C12[C];529.3346:[C]1[C][C]2C(=[C][C]([C]3C2([C])[C][C]C4([C])[C]([C][C]C34[C])[C]([C])[C])O[C])C([C])([C])[C]1O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O];665.4514:[C]1[C][C]([C]([C])[C][C]([C]=C([C])[C])O[C][C][O])C2([C])[C][C]C3([C])[C]C(=[C][C]([C]3C12[C])O[C])C([C])([C])[C]([C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O];780.4965:[C]1[C][C]2C(=[C][C]([C]3C2([C])[C][C]C4([C])[C]([C][C]C34[C])[C]([C])[C][C]([C]=C([C])[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O])O[C])C([C])([C])[C]1O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 796.4972923639999 CNP0300949 C43H72O13 393.2919:[C24H40O4]+H+;529.3346:[C32H51O6-2H]+;665.4514:[C38H62O9+2H]+H+;780.4965:[C43H70O12+H]+H+ UHFFFAOYSA WODOXUDUVPKANZ 54.91332126476642 393.2919_28.3;529.3346_33.9;665.4514_28.3;780.4965_31.6 4 16 682 682_CNP0300949 0.42827719632930505 1.0 InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-18,20,22,25,27,39-41,44-52,55-60H,3-4,6,8-10,15-16,19,21,23-24,26,28-38H2,1-2H3 1156.0;1144.0;696.0;460.0;1056.0;808.0 2 520.2763:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]([C]([C]([C][O])[O])[O])[O])O[C]=O;660.3575:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C])=O)[C]O[C]1[C]([C]([C]([C]([C]O[C]([C][O])O[C][C][O])O1)[O])[O])[O];661.326:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O1)[O])[O])[O])OC([C][C])=O;682.3513:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O1)[O])[O])[O];683.3951:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C]=[C][C][C]=[C])=O)[C]O[C]1[C]([C]([C]([C]([C]O[C]([C][O])[O])O1)[O])[O])[O];741.4875:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C])=O)[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 936.581021988 CNP0428941 C51H84O15 520.2763:[C28H41O9-H]+;660.3575:[C33H57O13-H]+;661.326:[C31H48O15]+H+;682.3513:[C35H55O13-H]+;683.3951:[C36H59O12]+;741.4875:[C44H70O9-H]+ UHFFFAOYSA FXKPTRPWULJNDT 360.1612427063207 520.2763_329.7;660.3575_599.4;661.326_304.7;682.3513_999.0;683.3951_379.6;741.4875_254.7 6 8 49 49_CNP0428941 1.0 0.9334141601478358 InChI=1S/C57H80N2O9/c1-31-14-15-34-16-17-39-32(2)23-47(63)55(5,66)52-36(11-9-10-35(24-41(39)40(34)22-31)42-30-68-53(65)48(42)37-19-21-58-29-37)26-57(67)49-43(18-20-54(52,57)4)56(38-12-7-6-8-13-38)27-46(62)45(61)25-44(56)51(64)50(49)59-28-33(3)60/h16,19,21,29,31-32,35-36,38-48,52,58-59,61-63,66-67H,6-8,11-15,17-18,20,22-28,30H2,1-5H3 796.0;1244.0;1156.0;1001.0;896.0;1392.0 2 660.3575:[C]1[C][C][C][C]([C]1)C23[C][C]([C]([C][C]3C(C(=C4[C]2[C][C]C5([C])[C][C]([C]C#C[C][C]6[C]OC([C]6c7[c][c]n[c]7)=O)[C]C45[O])[N][C]C([C])=O)=O)[O])[O];661.326:C(#C[C][C]1[C]C2(C=3[C]([C][C]C2([C])[C]1C([C])([C]([C])[O])[O])[C]4[C][C]([C]([C][C]4C(C3[N][C]C([C])=O)=O)[O])[O])[O])[C][C]5[C]OC([C]5c6[c][c]n[c]6)=O;682.3513:[C]1[C][C][C][C]([C]1)C23[C][C]([C][C][C]3C(C(=C4[C]2[C][C]C5([C])[C]([C]([C]C#C[C][C]6[C]OC([C]6c7[c][c]n[c]7)=O)[C]C45[O])[C]([C])[O])[N][C]C([C])=O)=O)[O];683.3951:C1#C[C][C]2[C]C3(C([C][C][C]C3([C])[C]2C([C])([C]([C][C]([C])[C]4[C][C]=C5[C][C][C]([C])[C][C]5[C]4[C][C]1[C]6[C]OC([C]6c7[c][c]n[c]7)=O)[O])[O])=C([C]=O)[N])[O];741.4875:[C]1[C][C][C][C]([C]1)C23[C][C]([C]([C][C]3C(C(=C4[C]2[C][C]C5([C])[C]6[C]([C]C#C[C][C][C]7[C]([C][C]=C8[C][C][C]([C])[C][C]87)[C]([C])[C][C](C6([C])[O])[O])[C]C45[O])[N][C])=O)[O])[O];776.5457:[C]1[C][C][C][C]([C]1)C23[C][C]([C]([C][C]3C(C(=C4[C]2[C][C]C5([C])[C]([C]([C])[C]C45[O])C([C])([C]([C][C]([C])[C]6[C][C]=C7[C][C][C]([C])[C][C]7[C]6[C][C][C])[O])[O])[N][C]C([C])=O)=O)[O])[O] 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520.2763:[C]([C][C]C([C]C([C]=C([C][O])c1[c]c(c([c][c]1)[O])O[C])=O)=O)[C]([C])[C][C]2[C]3[C][C][N][C][C]3[C][C]4[C]=[C][C][N][C]42;660.3575:[c]1[c][c][c]c([c]1)[C][C]c2[c][c][c]c([C][C]c3[c]c(=[N])n[c]c3[C]c4[c]c(c([c]c4C(=[C]C([C]C([C][C][C][C]([C][C])[C])=O)=O)[C][O])O[C])[O])[c]2;683.3951:[C]1[C][C]C([C]1)([C][C][C]([C][C][C]C([C]C([C]=C([C][O])c2[c]c(c([c]c2[C]c3[c]nc([c][c]3)=[N])[O])O[C])=O)=O)[C][C]4[C][C]([C][C]5[C]=[C][C][N][C]54)[C])[O];741.4875:[C]1[C][C]C([C]1)([C][C][C]([C][C][C]C([C]C([C]=C([C][O])c2[c]c(c([c]c2[C]c3[c]nc([c]c3[C][C])=[N])[O])O[C])=O)=O)[C][C]4[C]([C][C])[C]([C][C]5[C]=[C][C][N][C]54)[C])[O] 936.576486152 CNP0013542 C59H76N4O6 520.2763:[C31H42N2O5-2H]+;660.3575:[C42H48N2O5]+;683.3951:[C41H54N3O6-H]+;741.4875:[C45H62N3O6]+H+ UHFFFAOYSA SMECPQOQIAHSEL 197.29416744835143 520.2763_329.7;660.3575_599.4;683.3951_379.6;741.4875_254.7 4 8 49 49_CNP0013542 0.4806442999966357 1.0 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335.2605:[C]([C])[N][C]([C][C])C(=[C])[C]=[C][C]=C([C]O[C])[C]1[C][C][C]([C]1[O])[C]([C])[O];519.2927:C1#C[C]C([C])=[C][C][C]C(=[C])[C]=[C][C]=C([C]O[C]1)[C]2[C][C]C3([C]([C][C][C][O])C([C][C]C3([C])[O])=C([C])[C]=O)[C]2[O];520.3055:C1#C[C]C([C])=[C][C][C]C(=[C])[C]=[C][C]=C([C]O[C]1)[C]2[C][C]C3([C]([C][C][C][O])C([C][C]C3([C])[O])=C([C])[C]=O)[C]2[O];535.2921:[C]=[C][C]=[C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C])[O])=C([C])C([C]c3[c][c][c]c4c3[C](C(=N[C]4[N])[O])[N])=O)[C]1[O];536.3069:[c]1[c][c]c2c(c1[C]C(C([C])=C3[C][C]C([C])(C4([C][C][C]([C]=[C])[C]4[O])[C]3[C][C])[O])=O)[C](C(=N[C]2[N])[O])[N][C][C]([C])[O];559.2877:[C](=[C][C]=[C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C])[O])=C([C])C([C]c3[c][c][c]c4c3[C](C(=N[C]4[N])[O])[N])=O)[C]1[O])[C]=[C];561.2716:C(#[C])[C]O[C][C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C])[O])=C([C])C([C]c3[c][c][c]c4c3[C](C(=N[C]4[N])[O])[N])=O)[C]1[O] 812.508800516 CNP0345648 C48H68N4O7 335.2605:[C20H30NO3+2H]+H+;519.2927:[C33H44O5-H]+;520.3055:[C33H44O5]+;535.2921:[C31H40N3O5]+H+;536.3069:[C31H41N3O5]+H+;559.2877:[C33H42N3O5-H]+;561.2716:[C32H41N3O6-2H]+ UHFFFAOYSA VSRNVJQSKPIUIG 319.9058543444382 335.2605_635.7;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0;561.2716_254.3 7 12 658 658_CNP0345648 0.47309901823104067 0.9778223747836372 InChI=1S/C52H65N3O5/c1-5-12-43(51(59)52(20-10-7-11-21-52)49-29-40(32-55-49)33(2)3)39-25-35(23-34-19-22-54-50(53)26-34)24-37-16-18-42(36-13-8-6-9-14-36)44-31-47(58)48(60-4)28-38(44)15-17-41(56)30-46(57)45(37)27-39/h6,8-9,13-14,19,22,26,28-29,31-33,35,37,39,42-43,45,51,55,58-59H,5,7,10-12,15,17,20-21,23-25,27,30H2,1-4H3,(H2,53,54)/p+1 1244.0;1639.0;1633.0;1244.0;1144.0;1044.0;808.0;896.0 2 333.2617:[C]([C])[C][C]([C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C][C]([C]1)C([C])=O)[C][O];493.4001:[C]([C])[C][C]([C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C][C]([C]1)[C])[C](C3([C][C][C][C][C]3)c4[c]c([c]n4)[C]([C])[C])[O];519.2927:[C]([C])[C][C]([C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C]([C])[C]([C]1)C([C]C([C][C]c3[c]c(c([c][c]3)[O])O[C])=O)=O)[C][O];520.3055:[C]([C])[C][C][C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C](C#C[C](c3[c][c][c][c][c]3)c4[c]c(c([c]c4[C][C])O[C])[O])[C][C]1;535.2921:[C]([C])[C][C][C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C](C#C[C](c3[c][c][c][c][c]3)c4[c]c(c([c]c4[C])O[C])[O])[C]([C]1)[C]=O;536.3069:[C]([C])[C][C][C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C](C#C[C](c3[c][c][c][c][c]3)c4[c]c(c([c]c4[C])O[C])[O])[C]([C]1)[C]=O;559.2877:[C]([C])[C][C][C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C]3C#C[C](c4[c][c][c][c][c]4)c5[c]c([c][c]c5[C][C]C([C]C([C]3[C]1)=O)=O)[O];561.2716:[c]1[c][c][c]c([c]1)[C]2C#C[C]3[C][C]([C]c4[c][c]nc([c]4)=[N+])[C][C]([C][C]3C([C]C([C][C]c5[c]c(c([c]c52)[O])O[C])=O)=O)[C][C] 812.4996986320899 CNP0417549 C52H66N3O5+ 333.2617:[C20H30N2O2+2H]+H+;493.4001:[C32H48N3O+2H]+H+;519.2927:[C31H40N2O5-H]+;520.3055:[C35H42N2O2-2H]+;535.2921:[C35H40N2O3-H]+;536.3069:[C35H40N2O3]+;559.2877:[C37H40N2O3-H]+;561.2716:[C36H39N2O4-2H]+ UHFFFAOYSA PBTQWVFQZCENOC 312.8111022022669 333.2617_272.5;493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0;561.2716_254.3 8 12 658 658_CNP0417549 0.46064465897149165 0.93115738696731 InChI=1S/C52H65N3O5/c1-7-10-44(48(57)28-41-25-40(31-55-41)33(4)5)39-23-35(21-34-19-20-54-52(53)24-34)22-37-16-18-45(43-12-9-8-11-36(43)14-13-32(2)3)46-30-50(59)51(60-6)27-38(46)15-17-42(56)29-49(58)47(37)26-39/h8-9,11-12,19-20,24-25,27,30-33,35,37,39,44-45,47-48,57H,7,10,13-15,17,21-23,26,28-29H2,1-6H3,(H2-,53,54,59)/p+1 1592.0;1144.0;1144.0;1044.0;1044.0;1156.0;796.0 2 333.2617:[C]([C])[C][C]([C]([C])[C][C]([C][C])C([C])=O)[C]([C]C=1[C]=C([C]=[N+]1)[C]([C])[C])[O];519.2927:[C]([C])[C][C]([C][C][C]1[C]C#C[C]c2[c]c(c([c]c2[C][C]C([C]C1=O)=O)O[C])[O])[C]([C]C=3[C]=C([C]=[N+]3)[C]([C])[C])[O];520.3055:[C]([C])[C][C]([C]1[C][C][C][C][C]([C]1)C([C]C([C][C]c2[c]c(c([c][c]2)[O])O[C])=O)=O)[C]([C]C=3[C]=C([C]=[N+]3)[C]([C])[C])[O];535.2921:[c]1[c][c]c([C][C][C]([C])[C])c([c]1)[C](C#C[C]2[C][C]([C]c3[c][c]nc([c]3)=[N])[C][C][C][C]2[C]=O)c4[c]c(c([c][c]4)O[C])[O];536.3069:[c]1[c][c]c([C][C][C]([C])[C])c([c]1)[C](C#C[C]2[C][C]([C]c3[c][c]nc([c]3)=[N])[C][C][C][C]2[C]=O)c4[c]c(c([c][c]4)O[C])[O];559.2877:[c]1[c][c]c([C][C][C]([C])[C])c([c]1)[C]2C#C[C]([C][C][C]c3[c][c]nc([c]3)=[N])[C]([C])C([C]C([C][C]c4[c]c([c][c]c42)O[C])=O)=O;561.2716:[c]1[c][c]c([C][C])c([c]1)[C]2C#C[C]3[C][C]([C]c4[c][c]nc([c]4)=[N])[C][C][C][C]3C([C]C([C][C]c5[c]c(c([c]c52)[O])O[C])=O)=O 812.49969863209 CNP0288208 C52H66N3O5+ 333.2617:[C21H32NO2+2H]+H+;519.2927:[C32H39NO5+H]+H+;520.3055:[C32H43NO5-H]+;535.2921:[C35H39N2O3]+;536.3069:[C35H39N2O3]+H+;559.2877:[C37H40N2O3-H]+;561.2716:[C36H38N2O4-H]+ UHFFFAOYSA JQYDQPOKTCQTHZ 297.8826994069119 333.2617_272.5;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0;561.2716_254.3 7 12 658 658_CNP0288208 0.4540271137902026 0.9077414237115656 InChI=1S/C48H68N4O7/c1-6-7-8-13-36-17-19-42(54)48(31-33-16-18-39(53)40(26-33)57-4)23-11-14-35(48)15-12-25-51-45(50-3)52-38-28-37(47(36)21-9-10-22-47)29-41(44(38)56)59-46(32-49-2)24-20-34(30-46)27-43(55)58-5/h16-19,26,28-29,34-36,43,49,53,55-56H,6-11,13-15,20-24,27,30-32H2,1-5H3,(H2,50,51,52) 2077.0;1113.0;1213.0;1244.0;1144.0;1044.0;1144.0 2 335.2605:[C]1[C][C][C]([C]1)c([c][c])[c][c]OC2([C][C][C]([C][C]([O])O[C])[C]2)[C][N][C];519.2927:[C]([C])[C][C][C][C]([C]=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O)C3([C][C][C][C]3)c4[c][c]c(c([c]4)[O])[O];520.3055:[C]([C])[C][C][C][C]([C]=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O)C3([C][C][C][C]3)c4[c][c]c(c([c]4)[O])[O];535.2921:[C]1[C][C]C([C]1)([C]([C])[C]=[C][C]=O)c2[c]c(c(c([c]2)OC3([C][C][C]([C][C]([O])O[C])[C]3)[C][N][C])[O])[N]C(=N[C])[N]C#[C];536.3069:[C]1[C][C]C([C]1)([C]([C])[C]=[C][C]=O)c2[c]c(c(c([c]2)OC3([C][C][C]([C][C]([O])O[C])[C]3)[C][N][C])[O])[N]C(=N[C])[N]C#[C];559.2877:[C]1[C][C]C([C]c2[c][c]c(c([c]2)O[C])[O])([C]1[C]C#C[N]C(=N[C])[N]c3[c][c][c]c(c3[O])OC4([C][C][C][C]4)[C][N][C])[C]=O;561.2716:[C]1[C][C][C]([C]c2[c][c]c(c([c]2)O[C])[O])[C]1[C]C#C[N]C(=N[C])[N]c3[c][c][c]c(c3[O])O[C]4[C][C][C]([C][C]([O])O[C])[C]4 812.508800516 CNP0400834 C48H68N4O7 335.2605:[C20H30NO3+2H]+H+;519.2927:[C33H41O5+H]+H+;520.3055:[C33H41O5+2H]+H+;535.2921:[C30H41N4O5-2H]+;536.3069:[C30H41N4O5-H]+;559.2877:[C32H39N4O5]+;561.2716:[C32H40N3O6-H]+ UHFFFAOYSA KTBVGYXKYSUGKX 290.3917956762851 335.2605_635.7;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0;561.2716_254.3 7 12 658 658_CNP0400834 0.44847089473998364 0.876758899924754 InChI=1S/C43H72O14/c1-22(19-44)10-9-15-42(7,52)25-13-17-41(6)24(25)11-12-28-40(5)16-14-31(39(3,4)29(40)18-30(47)43(28,41)8)56-38-36(34(50)32(48)26(20-45)55-38)57-37-35(51)33(49)27(21-53-37)54-23(2)46/h10,24-38,44-45,47-52H,9,11-21H2,1-8H3 796.0;1508.0;1156.0;1256.0;1492.0;1604.0;796.0 2 335.2605:[C]([C][C]C([C])([C]1[C][C]C2([C])[C]1[C][C][C]C2([C])[C]([C])[O])[O])=C([C])[C][O];493.4001:[C][C][C]C([C])([C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C](C([C])([C])[C]4[C][C](C32[C])[O])O[C]O[C][C][O])[O];519.2927:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O];520.3055:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O];535.2921:[C]1[C][C](C([C])([C])[C]([C][C][O])C1([C])[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];536.3069:[C]1[C][C]C([C])([C])C2([C])[C]1C3([C])[C][C][C](C([C])([C])[C]3[C][C]2[O])O[C]([C]O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O])[O];559.2877:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O] 812.4922069840001 CNP0142605 C43H72O14 335.2605:[C21H36O3-H]+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H41O12+H]+H+;536.3069:[C29H46O9-2H]+;559.2877:[C27H44O12-H]+ UHFFFAOYSA CFYGSJYQMRSBEO 280.4803049345182 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 7 12 658 658_CNP0142605 0.9607438915842862 0.876758899924754 InChI=1S/C43H72O14/c1-22(19-44)10-9-15-42(7,52)25-13-17-41(6)24(25)11-12-28-40(5)16-14-31(39(3,4)29(40)18-30(48)43(28,41)8)56-38-36(33(50)32(49)27(20-45)55-38)57-37-34(51)35(54-23(2)46)26(47)21-53-37/h10,24-38,44-45,47-52H,9,11-21H2,1-8H3 796.0;1508.0;1156.0;1256.0;1492.0;1604.0;796.0 2 335.2605:[C]([C][C]C([C])([C]1[C][C]C2([C])[C]1[C][C][C]C2([C])[C]([C])[O])[O])=C([C])[C][O];493.4001:[C][C][C]C([C])([C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C](C([C])([C])[C]4[C][C](C32[C])[O])O[C]O[C][C][O])[O];519.2927:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O];520.3055:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O];535.2921:[C]1[C][C](C([C])([C])[C]([C][C][O])C1([C])[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];536.3069:[C]1[C][C]C([C])([C])C2([C])[C]1C3([C])[C][C][C](C([C])([C])[C]3[C][C]2[O])O[C]([C]O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O])[O];559.2877:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C])[C]C12[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O] 812.4922069840001 CNP0235167 C43H72O14 335.2605:[C21H36O3-H]+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H41O12+H]+H+;536.3069:[C29H46O9-2H]+;559.2877:[C27H44O12-H]+ UHFFFAOYSA XDWPVPHFHNQHIE 280.4803049345182 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 7 12 658 658_CNP0235167 0.9697951031599437 0.867645594275781 InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3 696.0;1520.0;1144.0;1244.0;1392.0;1604.0;1244.0 2 335.2605:[C]1[C]C([C])([C])[C][C]2C3=[C][C]([C]C([C])([C])C3([C])[C][C](C12[C][O])[O])O[C];493.4001:[C]1[C][C](C([C])([C][O])[C]2[C][C]C([C])([C]([C]O[C])C12[C])C3([C])[C][C](C4([C][C]C([C])([C])[C][C]4[C]3)[C][O])[O])[O];519.2927:[C]1[C][C](C([C])([C][O])[C]2[C][C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O];520.3055:[C]1[C][C](C([C])([C][O])[C]2[C][C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O];535.2921:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])C([C])([C][O])[C]([C])C([C])([C])[C][C]O[C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];536.3069:[C]1[C][C](C([C])([C][O])[C]2[C][C]C3([C])[C]([C]([C]=[C]C3([C])[C])O[C])C12[C])O[C]4[C]([C]([C]([C]([C])O4)[O])O[C]([C][O])[O])[O];559.2877:[C]1[C][C](C([C])([C][O])[C]2[C][C][C]([C])[C]([C]O[C])C12[C])O[C]3[C]([C]([C]([C]O3)[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O] 812.4922069840002 CNP0312286 C43H72O14 335.2605:[C21H34O3]+H+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H43O12]+;536.3069:[C29H46O9-2H]+;559.2877:[C27H45O12-2H]+ UHFFFAOYSA GLQYFMRUYWFXGT 277.5649051049815 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 7 12 658 658_CNP0312286 0.7594533472900649 0.8643344876991838 InChI=1S/C43H72O14/c1-21(2)11-10-14-43(9,52)23-12-16-41(7)30(23)24(45)17-28-40(6)15-13-29(47)39(4,5)36(40)26(18-42(28,41)8)55-38-35(57-37-34(51)31(48)25(46)19-54-37)33(50)32(49)27(56-38)20-53-22(3)44/h11,23-38,45-52H,10,12-20H2,1-9H3 1056.0;1604.0;1156.0;1256.0;1492.0;1604.0;796.0 2 335.2605:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]C3([C])[C][C])[O])C12[C])[O])[O];493.4001:[C]([C][C]C([C])([C]1[C][C]C2([C])[C]1[C]([C][C]3C([C])([C])[C]([C]([C]C32[C])O[C][O])C([C])([C])[C][O])[O])[O])=C([C])[C];519.2927:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[O];520.3055:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[O];535.2921:C([C])(=O)O[C][C]1[C]([C]([C]([C](O[C][C](C([C])([C])[C]([C])[O])C([C])([C])[C][C])O1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])[O];536.3069:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]C3([C])[C])[O])C12[C])O[C]4[C]([C]([C]([C]([C]OC([C])=O)O4)[O])[O])O[C])[O];559.2877:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]([C]OC([C])=O)O3)[O])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[O] 812.4922069840002 CNP0116475 C43H72O14 335.2605:[C21H35O3]+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H41O12+H]+H+;536.3069:[C29H46O9-2H]+;559.2877:[C27H44O12-H]+ UHFFFAOYSA QPXLPJIKELBXLH 276.5056627267697 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 7 12 658 658_CNP0116475 1.0 0.8067030827997308 InChI=1S/C43H72O14/c1-21(9-10-28(47)39(5,6)52)23-11-13-41(8)27-17-25(55-36-33(51)32(50)31(49)26(18-44)56-36)35-38(3,4)29(12-14-43(35)20-42(27,43)16-15-40(23,41)7)57-37-34(54-22(2)45)30(48)24(46)19-53-37/h21,23-37,44,46-52H,9-20H2,1-8H3 1592.0;1256.0;1156.0;1492.0;1392.0;696.0 2 493.4001:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C]([C]([C]([C])[C])[C]4[C]C34[C][C]C12[C])O[C]O[C][C][O])[C](C([C])([C])[O])[O];519.2927:[C]1[C][C]C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C]([C][C]3C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])O[C][O];520.3055:[C]1[C][C]C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C]([C][C]3C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])O[C][O];535.2921:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]([C])[C]([C])[C][C]C43[C]C124)O[C]O[C][C][O])O[C]5[C]([C]([C]([C]O5)[O])[O])OC([C])=O;536.3069:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]([C])[C]([C])[C][C]C43[C]C124)O[C]O[C][C][O])O[C]5[C]([C]([C]([C]O5)[O])[O])OC([C])=O;559.2877:[C]1[C][C](C([C])([C])[C]2[C]([C][C]C3([C])[C]C123)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])O[C]5[C]([C]([C]([C]O5)[O])[O])OC([C])=O 812.492206984 CNP0173789 C43H72O14 493.4001:[C30H50O5+2H]+H+;519.2927:[C29H45O8-2H]+;520.3055:[C29H45O8-H]+;535.2921:[C29H44O9-H]+;536.3069:[C29H44O9]+;559.2877:[C27H42O12]+H+ UHFFFAOYSA JZWRLLDHXFTFAN 258.06903890533994 493.4001_263.4;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 6 12 658 658_CNP0173789 0.7743035353286905 0.8041255195576712 InChI=1S/C49H68N2O8/c1-3-4-17-45(55)46(56)27-24-37-22-20-35-11-5-6-12-36(35)21-23-38-14-9-28-49(59,31-34-18-25-40(53)26-19-34)48(38)51-44(42(37)30-41(54)32-52)16-8-15-43-39(29-47(57)58)13-7-10-33(2)50-43/h5-6,9,11-12,14,18-19,24-27,33,38-39,41,43-46,48,50-56,59H,3-4,7-8,10,13,15-17,20,22,28-32H2,1-2H3,(H,57,58) 1592.0;896.0;796.0;1877.0;1201.0;796.0 2 333.2617:[C]1[C][C][C]([C]C(=O)[O])[C]([C][C][C][C][N][C][C]([C]=[C][C])C#[C])[N][C]1[C];519.2927:[C]([C])[C][C][C]([C]([C]=[C]C=1[C][C]c2[c][c][c][c]c2C#C[C]3[C]=[C][C][C]([C]3[N][C]([C][C])C1[C][C]([C][O])[O])[O])[O])[O];520.3055:[C]([C])[C][C][C]([C]([C]=[C]C=1[C][C]c2[c][c][c][c]c2C#C[C]3[C]=[C][C][C]([C]3[N][C]([C][C])C1[C][C]([C][O])[O])[O])[O])[O];535.2921:[C]([C])[C][C][C]([C]([C]=[C]C([C][C][c][c]C#C[C]1[C]=[C][C]C([C]c2[c][c]c([c][c]2)[O])([C]1[N])[O])=[C][C][C]([C][O])[O])[O])[O];536.3069:[c]1[c][c]c([C][C]C([C]=[C][C]([C][O])[O])=C([C][C]([C][O])[O])[C][C][C][C][C]2[C]([C][C][C][C]([C])[N]2)[C]C(=O)[O])c([c]1)C#[C];559.2877:[c]1[c][c]c2[C][C]C([C]=[C][C]([C][O])[O])=C([C][C]([C][O])[O])[C]([C])[N][C]3[C]([C]=[C][C]C3([C]c4[c][c]c([c][c]4)[O])[O])C#Cc2[c]1 812.497567136 CNP0385944 C49H68N2O8 333.2617:[C20H30N2O2+2H]+H+;519.2927:[C32H43NO5-2H]+;520.3055:[C32H43NO5-H]+;535.2921:[C32H41NO6]+;536.3069:[C32H44NO6-2H]+;559.2877:[C34H39NO6+H]+H+ UHFFFAOYSA JCZUWVLVVLFDNS 257.24446133426204 333.2617_272.5;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 6 12 658 658_CNP0385944 0.4297896566256788 0.7936708887106725 InChI=1S/C43H72O14/c1-37(2)13-14-42(20-46)23(16-37)22-15-24(53-8)34-39(5)11-10-29(38(3,4)27(39)9-12-40(34,6)41(22,7)17-28(42)48)57-43(21-47)35(52)33(26(19-45)56-43)55-36-32(51)31(50)30(49)25(18-44)54-36/h15,23-36,44-52H,9-14,16-21H2,1-8H3 696.0;1144.0;1244.0;1392.0;1604.0;1244.0 2 335.2605:[C]1[C]C([C])([C])[C][C]2C3=[C][C]([C]C([C])([C])C3([C])[C][C](C12[C][O])[O])O[C];519.2927:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]C12[C])OC3([C][O])[C]([C]([C]([C][O])O3)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O];520.3055:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]C12[C])OC3([C][O])[C]([C]([C]([C][O])O3)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O];535.2921:[C]1([C][O])[C]([C]([C]([C](O1)O[C]2[C]([C][O])OC([C][O])([C]2[O])O[C]([C])C([C])([C])[C]([C])C([C])([C])[C][C]O[C])[O])[O])[O];536.3069:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C]([C]=[C]C3([C])[C])O[C])C12[C])OC4([C][O])[C]([C]([C]([C][O])O4)O[C]([C][O])[O])[O];559.2877:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]([C]O[C])C12[C])OC3([C][O])[C]([C]([C]([C][O])O3)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O] 812.4922069840001 CNP0422613 C43H72O14 335.2605:[C21H34O3]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H43O12]+;536.3069:[C29H46O9-2H]+;559.2877:[C27H45O12-2H]+ UHFFFAOYSA FBSZDWUAVUDYAK 253.8999637212972 335.2605_635.7;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 6 12 658 658_CNP0422613 0.7451762603704332 0.7620880730262646 InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3 696.0;1392.0;1392.0;1492.0;1592.0;1392.0 2 335.2605:[C]1[C][C]2C([C])([C])[C]([C][C](C2([C])[C]3[C]([C]=[C]C([C])([C])C13[C])O[C])[O])[O];519.2927:[C]1[C]C([C])([C])[C][C]C1([C][C][C][C])[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];520.3055:[C]1[C]C([C])([C])[C][C]C1([C][C][C][C])[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];535.2921:[C]1[C]C([C])([C])[C][C]([C]=[C][C]O[C])[C]1[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];536.3069:[C]1[C]C([C])([C])[C][C]2C3=[C][C]([C][C]([C])C3([C])[C][C]C12[C]O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])O[C]O[C][C][O])O[C];559.2877:[C]1[C]C2([C])C(=[C][C]([C][C]2[C])O[C])[C]C1([C])[C]O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 812.4922069840001 CNP0232973 C43H72O14 335.2605:[C21H34O3]+H+;519.2927:[C25H43O11]+;520.3055:[C25H43O11]+H+;535.2921:[C25H41O12+H]+H+;536.3069:[C29H46O9-2H]+;559.2877:[C27H42O12]+H+ UHFFFAOYSA FDHFCNJSNVRBDA 243.79643608717376 335.2605_635.7;519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 6 12 658 658_CNP0232973 0.7177608046727578 0.6950651546708683 InChI=1S/C53H68N2O5/c1-29-21-30(2)23-32(22-29)25-35-37-16-12-15-34-26-42(58)52(8,33-13-10-11-14-33)41-17-19-50(6)47(53(34,41)9)46(59)36(28-55(37)38-18-20-54-45(35)38)44-43(40(57)27-51(44,50)7)31(3)24-39(56)48-49(4,5)60-48/h18,20-23,31,33-34,36,39,41,46-48,54,56,59H,10-11,13-14,16-17,19,24-28H2,1-9H3 1201.0;1101.0;1492.0;1392.0;1856.0 2 519.2927:C(#C[C])[C]1[C]C([C]([C])[C]2[C][C]C3([C])[C]([C]([C]([C])C4=C([C]([C])[C][C]([C]5C([C])([C])O5)[O])C([C]C43[C])=O)[O])C12[C])=O;520.3055:C(#C[C])[C]1[C]C([C]([C])[C]2[C][C]C3([C])[C]([C]([C]([C])C4=C([C]([C])[C][C]([C]5C([C])([C])O5)[O])C([C]C43[C])=O)[O])C12[C])=O;535.2921:C(#C[C]c1c([C]c2[c]c([C])[c]c([C])[c]2)c3c([c][c]n3)n1[C][C]C4=C([C]([C])[C][C]([C]5C([C])([C])O5)[O])C([C][C]4[C])=O)[C];536.3069:C(#C[C]c1c([C]c2[c]c([C])[c]c([C])[c]2)c3c([c][c]n3)n1[C][C]C4=C([C]([C])[C][C]([C]5C([C])([C])O5)[O])C([C][C]4[C])=O)[C];559.2877:C1#C[C]c2c([C]c3[c]c([C])[c]c([C])[c]3)c4c([c][c]n4)n2[C][C]5[C]C([C])([C][C]=O)C6([C])[C][C][C]C([C])([C]1[C][C]=O)[C]6[C]5[O] 812.512823276 CNP0419760 C53H68N2O5 519.2927:[C33H45O5-2H]+;520.3055:[C33H45O5-H]+;535.2921:[C35H40N2O3-H]+;536.3069:[C35H40N2O3]+;559.2877:[C37H41N2O3-2H]+ UHFFFAOYSA KIZOAPQDBMLBLP 222.3554121300332 519.2927_726.5;520.3055_413.2;535.2921_999.0;536.3069_544.9;559.2877_227.0 5 12 658 658_CNP0419760 0.3992414286598269 0.6645485656171689 InChI=1S/C43H72O14/c1-20(16-23(52-9)36-40(4,5)57-36)21-10-14-43(8)29(21)22(46)17-27-41(6)13-12-28(39(2,3)26(41)11-15-42(27,43)7)55-38-35(33(50)31(48)25(19-45)54-38)56-37-34(51)32(49)30(47)24(18-44)53-37/h16,21-38,44-51H,10-15,17-19H2,1-9H3 696.0;1144.0;1244.0;1392.0;1244.0 2 335.2605:[C]1[C][C](C([C])=[C][C]([C]2C([C])([C])O2)O[C])[C]3[C]([C][C]C([C])([C])C13[C])[O];519.2927:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O];520.3055:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]C12[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O];535.2921:[C]([C][C]C([C])([C])[C]([C])C([C])([C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];559.2877:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])[C]([C][C][O])C12[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 812.492206984 CNP0078603 C43H72O14 335.2605:[C21H34O3]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C25H41O11+2H]+H+;535.2921:[C25H43O12]+;559.2877:[C27H45O12-2H]+ UHFFFAOYSA ZOHMNPZMSAKKAA 212.59297663713136 335.2605_635.7;519.2927_726.5;520.3055_413.2;535.2921_999.0;559.2877_227.0 5 12 658 658_CNP0078603 0.6966624216609401 0.4084734305824438 InChI=1S/C43H72O14/c1-21(44)54-32-30(49)24(47)20-53-36(32)56-27-11-13-40(7)34(37(27,2)3)25(55-35-31(50)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3 796.0;1592.0;1492.0;1592.0 2 335.2605:[C]1[C][C](C([C])([C])[O])OC1([C])[C]2[C]([C]C3([C])[C]([C])[C]([C])[C][C]C23[C])[O];493.4001:[C]1[C][C](C([C])([C])[O])OC1([C])[C]2[C]([C]C3([C])[C]4[C][C]([C]([C]([C])[C])[C]([C])C4([C])[C][C]C23[C])O[C]O[C])[O];519.2927:C([C])(=O)O[C]1[C]([C]([C]O[C]1O[C]([C])C([C])([C])[C]([C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C([C])([C])[C]([C])[C])[O])[O];520.3055:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3C([C])([C][C][C]([C])[C]3[C])C12[C])O[C]O[C])O[C]4[C]([C]([C]([C]O4)[O])[O])OC([C])=O 812.492206984 CNP0230244 C43H72O14 335.2605:[C21H36O3-H]+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C29H46O8-2H]+ UHFFFAOYSA CRQJNUDJAFTKLZ 130.67304178748026 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2 4 12 658 658_CNP0230244 0.6593964402604545 0.4084734305824438 InChI=1S/C43H72O14/c1-21(44)54-32-24(47)20-53-36(31(32)50)56-27-11-13-40(7)34(37(27,2)3)25(55-35-30(49)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3 796.0;1592.0;1492.0;1592.0 2 335.2605:[C]1[C][C](C([C])([C])[O])OC1([C])[C]2[C]([C]C3([C])[C]([C])[C]([C])[C][C]C23[C])[O];493.4001:[C]1[C][C](C([C])([C])[O])OC1([C])[C]2[C]([C]C3([C])[C]4[C][C]([C]([C]([C])[C])[C]([C])C4([C])[C][C]C23[C])O[C]O[C])[O];519.2927:C([C])(=O)O[C]1[C]([C]O[C]([C]1[O])O[C]([C])C([C])([C])[C]([C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C([C])([C])[C]([C])[C])[O];520.3055:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3C([C])([C][C][C]([C])[C]3[C])C12[C])O[C]O[C])O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O] 812.492206984 CNP0360286 C43H72O14 335.2605:[C21H36O3-H]+;493.4001:[C30H50O5+2H]+H+;519.2927:[C25H41O11+H]+H+;520.3055:[C29H46O8-2H]+ UHFFFAOYSA QJFYXDAOZCMPSE 130.67304178748026 335.2605_635.7;493.4001_263.4;519.2927_726.5;520.3055_413.2 4 12 658 658_CNP0360286 0.6626149483761947 0.2695198544719295 InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-13-10-12-16-23-39(49)22-15-11-8-6-4-3-5-7-9-14-18-31-45(55)46(56)36-37-47(57)58/h1,17,24,32-33,38,40-46,48,50-56H,3-16,18-20,22-23,25-29,31H2,(H,57,58) 696.0;696.0;696.0 2 313.2744:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C]C([C][C][C])=O;335.2605:[C]([C])[C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C][C](C#[C])[O])[O])=O;493.4001:[C]([C][C][C][C][C][C][C][C][O])[C][C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C][C](C#C[C][O])[O])[O])=O 812.507463124 CNP0125683 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H52O5]+H+ UHFFFAOYSA WQBFBFNWOXQTCY 86.22097930763127 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0125683 0.3360683860976102 0.2695198544719295 InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-14-16-23-39(49)22-15-12-10-8-6-4-3-5-7-9-11-13-18-31-45(55)46(56)36-37-47(57)58/h1,17,24,32-33,38,40-46,48,50-56H,3-16,18-20,22-23,25-29,31H2,(H,57,58) 696.0;696.0;696.0 2 313.2744:[C]([C][C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C][C]C([C])=O;335.2605:[C]([C])[C][C][C][C][C][C]C([C][C][C][C]=[C][C]([C][C][C][C](C#[C])[O])[O])=O;493.4001:[C]([C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C]C([C][C][C][C]=[C][C]([C][C][C][C](C#C[C][O])[O])[O])=O 812.507463124 CNP0164011 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H52O5]+H+ UHFFFAOYSA VOVIZIGRYJWSMB 86.22097930763127 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0164011 0.3364764546914095 0.2695198544719295 InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57) 696.0;696.0;696.0 2 313.2744:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C]C([C][C][C])=O;335.2605:[C]([C])[C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C]C#C[C][O])[O])=O;493.4001:[C]([C][C][C][C][C][C][C][C]([C]([C][O])[O])[O])[C][C][C][C][C]C([C][C][C][C][C][C]=[C][C]([C][C][C]C#[C])[O])=O 812.5074631240001 CNP0430183 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H52O5]+H+ UHFFFAOYSA JAIQFSWCCDSXGQ 86.22097930763127 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0430183 0.33719202944361165 0.2695198544719295 InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-13-10-12-16-23-39(49)22-15-11-8-6-4-3-5-7-9-14-18-31-45(55)46(56)36-37-47(57)58/h1,16,23,32-33,38-39,41-46,48-49,51-56H,3-15,17-20,22,24-29,31H2,(H,57,58) 696.0;696.0;696.0 2 313.2744:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C][C]([C]=[C][C])[O];335.2605:[C]([C])[C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C](C#[C])[O])=O)[O];493.4001:[C]([C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C](C#C[C][O])[O])=O)[O] 812.507463124 CNP0434500 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H52O5]+H+ UHFFFAOYSA UFVWHUJBWYDNGU 86.22097930763127 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0434500 0.3358499059238845 0.2695198544719295 InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,17,25,34-35,38-39,41-45,47-49,51-55,58H,3-16,18-19,21,23-24,26-27,30-33H2,(H,56,57) 696.0;696.0;696.0 2 313.2744:[C]([C][C][C][C][C][C][C]([C]=[C][C][C])[O])[C][C][C][C][C][C]([C][O])[O];335.2605:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C]C#C[C][O])=O)[O];493.4001:[C]([C][C][C][C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C]C#[C])=O)[O])[C][C][C][C][C][C]([C]([C][O])[O])[O] 812.5074631240001 CNP0436266 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H52O5]+H+ UHFFFAOYSA YPUIYSDVTYZCKL 86.22097930763127 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0436266 0.3380433604850824 0.245692094258374 InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)29-23-31-44(54)45(55)35-34-41(51)28-21-16-15-20-27-40(50)26-19-13-10-12-18-25-39(49)24-17-11-8-6-4-3-5-7-9-14-22-30-43(53)46(56)36-37-47(57)58/h1,18,25,32-33,38-39,41-46,48-49,51-56H,3-17,19-20,22-24,26-27,29-31H2,(H,57,58) 696.0;696.0;1191.0 2 313.2744:[C]([C][C][C][C][C][C][C][C]([C][O])[O])[C][C][C][C][C][C]([C]=[C][C])[O];335.2605:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C]C([C][C][C][C]C#C[C][O])=O)[O];493.4001:[C]([C][C][C][C][C][C][C][C]([C](C#CC(=O)[O])[O])[O])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C][C])[O] 812.5074631240001 CNP0427896 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H51O5+H]+H+ UHFFFAOYSA CFQMGPQXDUPGLM 78.59833931939937 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0427896 0.3328612047751766 0.2400118422074791 InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57) 696.0;696.0;1385.0 2 313.2744:[C]([C][C][C])[C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C][O])[O])=O;335.2605:[C]([C][C][C][C][C][C]=[C][C]([C][C]C#C[C][O])[O])[C][C][C][C][C]C([C])=O;493.4001:[C]([C][C][C][C][C][C]=[C][C]([C][C]C#C[C]([C])[O])[O])[C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C][O])[O])=O 812.5074631240001 CNP0146818 C47H72O11 313.2744:[C19H36O3]+H+;335.2605:[C21H34O3]+H+;493.4001:[C30H50O5+2H]+H+ UHFFFAOYSA YINBTZARCUUZAE 76.7811934341661 313.2744_590.3;335.2605_635.7;493.4001_263.4 3 12 658 658_CNP0146818 0.3297883127374387 0.1067827936569594 InChI=1S/C43H72O14/c1-20(2)16-25(54-38-35(51)33(49)31(47)27(18-44)55-38)30(46)21(3)22-12-13-43(8)37-26(53-9)17-24-23(41(37,6)14-15-42(22,43)7)10-11-29(40(24,4)5)57-39-36(52)34(50)32(48)28(19-45)56-39/h16-17,21-23,25-39,44-52H,10-15,18-19H2,1-9H3 1508.0 2 520.3055:[C]1[C][C]([C]([C])[C]([C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])C3([C])[C][C]C4([C])[C]([C])[C]=[C][C]([C]4C13[C])O[C] 812.492206984 CNP0320732 C43H72O14 520.3055:[C29H46O8-2H]+ UHFFFAOYSA NFGQKKGYMKRYEF 34.16044083411546 520.3055_413.2 1 12 658 658_CNP0320732 0.46686885546682194 1.0 InChI=1S/C33H48N2O3/c1-21(35(5)6)23-14-16-30(3)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)15-17-32(24)19-33(25,32)27(37)18-31(23,30)4/h7-11,21,23-26,36H,12-20H2,1-6H3,(H,34,38) 710.0;1201.0;610.0;796.0 2 355.2781:[C]1[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C]1C5([C])[C][C][C]([C][C])C5([C])[C]C4=O;375.3618:[C]1[C][C]2C([C])([C][O])[C][C][C]C32[C][C]3[C]1C4([C])[C][C][C]([C]([C])N([C])[C])C4([C])[C];386.2937:[C]1[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C]1C5([C])[C][C][C]([C]([C])[N][C])C5([C])[C]C4=O;423.2924:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C34[C]C54[C]([C][C][C]3C2([C])[C][O])C([C])([C])[C]([C])[C]C5=O)[O] 520.366493396 CNP0059604 C33H48N2O3 355.2781:[C24H36O2-H]+;375.3618:[C25H42NO+2H]+H+;386.2937:[C25H39NO2]+H+;423.2924:[C27H35NO3+H]+H+ UHFFFAOYSA HERQODBEDCHPKE 116.38940578884484 355.2781_138.2;375.3618_86.6;386.2937_84.9;423.2924_166.5 4 13 1428 1428_CNP0059604 0.9166198854065567 0.9784012231957152 InChI=1S/C33H48N2O3/c1-20(35(6)7)27-22(36)17-30(4)24-14-13-23-29(2,3)25(34-28(38)21-11-9-8-10-12-21)15-16-32(23)19-33(24,32)26(37)18-31(27,30)5/h8-12,20,22-25,27,36H,13-19H2,1-7H3,(H,34,38) 710.0;1201.0;610.0;908.0 2 355.2781:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C]1C5([C])[C][C]([C]([C][C])C5([C])[C]C4=O)[O];375.3618:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1C4([C])[C][C]([C]([C]([C])N([C])[C])C4([C])[C])[O];386.2937:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C]1C5([C])[C][C]([C]([C]([C])[N][C])C5([C])[C]C4=O)[O];423.2924:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C]1C5([C])[C][C][C]([C]([C])N([C])[C])C5([C])[C]C4=O)N=[C][O] 520.366493396 CNP0262084 C33H48N2O3 355.2781:[C24H36O2-H]+;375.3618:[C25H42NO+2H]+H+;386.2937:[C25H39NO2]+H+;423.2924:[C27H41N2O2-2H]+ UHFFFAOYSA NJXPLYGXQFRFDE 113.87553699082824 355.2781_138.2;375.3618_86.6;386.2937_84.9;423.2924_166.5 4 13 1428 1428_CNP0262084 0.9054358079561483 0.8166649706106732 InChI=1S/C33H48N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-13,21,23-27,36-37H,14-20H2,1-6H3,(H,34,38) 710.0;610.0;908.0 2 355.2781:[C]1=[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C])[C]([C]C5([C])[C]14)[O];386.2937:[C]1=[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[N][C])[C]([C]C5([C])[C]14)[O];423.2924:[C]1=[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])N([C])[C])[C]([C]C5([C])[C]14)[O])N=[C][O] 520.366493396 CNP0224925 C33H48N2O3 355.2781:[C24H36O2-H]+;386.2937:[C25H39NO2]+H+;423.2924:[C27H41N2O2-2H]+ UHFFFAOYSA LDNRFZWPZXENGJ 95.0511506579407 355.2781_138.2;386.2937_84.9;423.2924_166.5 3 13 1428 1428_CNP0224925 0.8285721218181974 0.8166649706106732 InChI=1S/C33H48N2O3/c1-21(35(5)6)29-27(37)19-33(4)26-14-13-25-23(18-24(26)16-17-32(29,33)3)12-15-28(31(25,2)20-36)34-30(38)22-10-8-7-9-11-22/h7-11,16,18,21,25-29,36-37H,12-15,17,19-20H2,1-6H3,(H,34,38) 710.0;610.0;908.0 2 355.2781:[C]1[C][C]2C([C][C][C]C2([C])[C][O])=[C]C3=[C][C]C4([C])[C]([C][C])[C]([C]C4([C])[C]13)[O];386.2937:[C]1[C][C]2C([C][C][C]C2([C])[C][O])=[C]C3=[C][C]C4([C])[C]([C]([C])[N][C])[C]([C]C4([C])[C]13)[O];423.2924:[C]1[C][C]2C([C][C][C](C2([C])[C])N=[C][O])=[C]C3=[C][C]C4([C])[C]([C]([C])N([C])[C])[C]([C]C4([C])[C]13)[O] 520.366493396 CNP0257422 C33H48N2O3 355.2781:[C24H36O2-H]+;386.2937:[C25H39NO2]+H+;423.2924:[C27H41N2O2-2H]+ UHFFFAOYSA UGSOUBMAJZNSMP 95.0511506579407 355.2781_138.2;386.2937_84.9;423.2924_166.5 3 13 1428 1428_CNP0257422 0.8291472748912007 0.8166649706106732 InChI=1S/C33H48N2O3/c1-21(35(5)6)29-27(37)19-33(4)26-14-13-25-23(18-24(26)16-17-32(29,33)3)12-15-28(31(25,2)20-36)34-30(38)22-10-8-7-9-11-22/h7-12,16,21,25-29,36-37H,13-15,17-20H2,1-6H3,(H,34,38) 710.0;610.0;908.0 2 355.2781:[C]1[C][C]2C(=[C][C][C]C2([C])[C][O])[C]C3=[C][C]C4([C])[C]([C][C])[C]([C]C4([C])[C]13)[O];386.2937:[C]1[C][C]2C(=[C][C][C]C2([C])[C][O])[C]C3=[C][C]C4([C])[C]([C]([C])[N][C])[C]([C]C4([C])[C]13)[O];423.2924:[C]1[C][C]2C(=[C][C][C](C2([C])[C])N=[C][O])[C]C3=[C][C]C4([C])[C]([C]([C])N([C])[C])[C]([C]C4([C])[C]13)[O] 520.366493396 CNP0286874 C33H48N2O3 355.2781:[C24H36O2-H]+;386.2937:[C25H39NO2]+H+;423.2924:[C27H41N2O2-2H]+ UHFFFAOYSA PVEGKQKEKONFBW 95.0511506579407 355.2781_138.2;386.2937_84.9;423.2924_166.5 3 13 1428 1428_CNP0286874 0.8259906895405925 0.7951794447012149 InChI=1S/C33H48N2O3/c1-21(35(5)6)28-24(38)17-31(4)26-12-11-25-29(2,20-37)27(34-23-9-7-22(18-36)8-10-23)13-14-32(25)19-33(26,32)16-15-30(28,31)3/h7-12,18,21,24-28,34,37-38H,13-17,19-20H2,1-6H3 710.0;610.0;1044.0 2 355.2781:[C]1=[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C])[C]([C]C5([C])[C]14)[O];386.2937:[C]1=[C][C]2C([C])([C][O])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[N][C])[C]([C]C5([C])[C]14)[O];423.2924:[c]1[c]c([c][c]c1[N][C]2[C][C]C3([C]C43[C][C]C5([C])[C][C]([C]C5([C])[C]4)[O])[C]C2([C])[C][O])[C]=O 520.366493396 CNP0292848 C33H48N2O3 355.2781:[C24H36O2-H]+;386.2937:[C25H39NO2]+H+;423.2924:[C27H36NO3]+H+ UHFFFAOYSA WNTDXJKNKSJMEG 92.550463064278 355.2781_138.2;386.2937_84.9;423.2924_166.5 3 13 1428 1428_CNP0292848 0.8134711347161403 0.7760650124613736 InChI=1S/C33H48N2O3/c1-31(25-9-3-4-10-25)29-13-14-33(38-31)26-11-5-7-22(17-26)18-28-23(19-27(37)20-24(28)21-35-2)8-6-12-30(33)32(29,34)15-16-36/h19-20,22,25-26,29-30,35-37H,3-5,7-11,13-18,21,34H2,1-2H3 1001.0;696.0;853.0 2 355.2781:[C]1[C][C][C]([C]1)C2([C])[C]3[C][C]C([C]4[C][C][C][C]([C]4)[C])([C](C#[C])[C]3[C][C][O])O2;386.2937:[C]1[C][C][C]([C]1)C2([C])[C]3[C][C]C([C]4[C][C][C][C]([C]4)[C])([C](C#C[C])C3([C][C][O])[N])O2;423.2924:[C]1[C][C][C]2[C][C]1[C]c3c([C]C#C[C]4C([C][C][O])([C]5[C][C]C24O[C]5[C])[N])[c]c([c]c3[C])[O] 520.366493396 CNP0090402 C33H48N2O3 355.2781:[C24H34O2]+H+;386.2937:[C25H39NO2]+H+;423.2924:[C27H34NO3+2H]+H+ UHFFFAOYSA OBAUOMVEWOISGG 90.32574565389174 355.2781_138.2;386.2937_84.9;423.2924_166.5 3 13 1428 1428_CNP0090402 0.8095434048521933 0.5376051120974038 InChI=1S/C33H48N2O3/c1-4-13-35-19-24-17-27(37)16-22-8-6-10-29-32(25-9-5-7-21(14-25)15-28(22)24)18-23-11-12-26(20-36)33(29,34)30(23)31(2,3)38-32/h16-17,21,23,25-26,29-30,35-37H,4-5,7-9,11-15,18-20,34H2,1-3H3 1504.0;1101.0 2 349.222:[C]([C])[C][N][C]c1[c]c([c]c2[C]C#C[C]([C][C]3[C][C][C][C]([C]3)[C]c21)[C][N])[O];423.2924:[C]([C])[C][N][C]c1[c]c([c]c([C]C#C[C]2[C]3[C][C]4[C][C][C]([C][O])[C]2[C]4C([C])([C])O3)c1[C])[O] 520.366493396 CNP0419415 C33H48N2O3 349.222:[C23H30N2O-H]+;423.2924:[C27H35NO3+H]+H+ UHFFFAOYSA ZOIWPCLAHBSEHW 62.57153954606215 349.222_233.1;423.2924_166.5 2 13 1428 1428_CNP0419415 0.6816514976316516 0.4710402438451416 InChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3 1072.0;448.0 2 355.2781:[C]1[C][C]([C][C])[C]2[C][C][C]3C([C])([C][C][C]4C([C])([C])C5([C][C]C43[C]O5)[O])C12[C];386.2937:[C]1[C][C](C([C])=[C])[C]2[C][C]([C]3C([C])([C][C][C]4C([C])([C])C5([C][C]C43[C]O5)[O])C12[C])[O] 520.3763893839999 CNP0235354 C31H52O6 355.2781:[C24H36O2-H]+;386.2937:[C25H39O3-H]+ UHFFFAOYSA ANFJBMXRWPPYJK 54.82409408376861 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0235354 0.9681239340754141 0.4370606253465314 InChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36) 896.0;708.0 2 355.2781:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C])C3([C])[C][C]C42[C]C54[C]1[C]([C])[C]([C][C]5[O])[O];386.2937:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C])C3([C])[C][C]C42[C]C54[C]1C([C])([C][C][C]5[O])C(=O)[O] 520.3763893839999 CNP0282818 C31H52O6 355.2781:[C24H37O2-2H]+;386.2937:[C25H37O3]+H+ UHFFFAOYSA WXPOFBIHDUXUII 50.86922647778373 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0282818 0.6373710700634911 0.4223781059230519 InChI=1S/C31H52O6/c1-2-3-4-5-8-13-26(32)14-9-6-7-10-16-28(30(35)36)29(34)18-20-31(37)19-17-25(23-31)21-24-12-11-15-27(33)22-24/h11-12,15,22,25-26,28-29,32-34,37H,2-10,13-14,16-21,23H2,1H3,(H,35,36) 1056.0;696.0 2 355.2781:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C][C]([C])[O])[O])C(=O)[O];386.2937:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C]([C]([C][C]C([C])([C])[O])[O])C(=O)[O])[O] 520.3763893839999 CNP0422246 C31H52O6 355.2781:[C21H38O4]+H+;386.2937:[C22H42O5]+ UHFFFAOYSA OYXHKYSKVLBGRW 49.16033676660179 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0422246 0.6125644193363992 0.4209371752873388 InChI=1S/C31H52O6/c1-17(15-21(33)25(34)28(4,5)35)18-9-12-29(6)19(18)16-20(32)24-30(29,7)13-10-22-27(2,3)23-11-14-31(22,24)26(36-8)37-23/h15,18-26,32-35H,9-14,16H2,1-8H3 1072.0;696.0 2 355.2781:[C]1[C][C]([C][C])[C]2[C][C]([C]3C([C])([C][C][C]4C([C])([C])[C]5[C][C]C43[C]O5)C12[C])[O];386.2937:[C]1[C][C]([C]=[C])[C]2[C][C]([C]3C([C])([C][C][C]4C([C])([C])[C]5[C][C]C43[C](O[C])O5)C12[C])[O] 520.3763893839999 CNP0330188 C31H52O6 355.2781:[C24H36O2-H]+;386.2937:[C25H38O3]+ UHFFFAOYSA QDCKMBPGZJSBGP 48.99262770612819 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0330188 0.9812202372249853 0.420600097672886 InChI=1S/C33H48N2O3/c1-20(8-13-31(38)34-28-6-5-7-29-24(28)15-17-35(29)4)25-11-12-26-23-10-9-21-18-22(36)14-16-32(21,2)27(23)19-30(37)33(25,26)3/h5-7,15,17,20-23,25-27,30,36-37H,8-14,16,18-19H2,1-4H3,(H,34,38) 1684.0;1392.0 2 386.2937:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=N[c])[O])[O];423.2924:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C][C]([C])[C]3[C][C][C]([C][C][C][C][C][C]([C])[O])[C]3[C])[O] 520.3664933959999 CNP0399452 C33H48N2O3 386.2937:[C25H38NO2+H]+H+;423.2924:[C27H38N2O2]+H+ UHFFFAOYSA OLCMRJAAIQRSFP 48.95339544287731 386.2937_84.9;423.2924_166.5 2 13 1428 1428_CNP0399452 0.5937054121178449 0.3860357382029836 InChI=1S/C31H52O6/c1-20(2)10-11-21(3)9-8-14-30-26(33)13-15-29(6,7)28(30)25(37-23(5)32)17-22(4)31(30,35)16-12-24-18-27(34)36-19-24/h18,20-22,25-26,28,33,35H,8-17,19H2,1-7H3 896.0;1256.0 2 355.2781:[C]([C][C]C12[C]([C][C]C([C])([C])[C]2[C]([C][C]([C])[C]1[O])OC([C])=O)[O])[C]([C])[C];386.2937:[C]([C][C]C1([C][C][C]C([C])([C])[C]1)[C]([C][C]C2=[C]C(=O)O[C]2)[O])[C]([C])[C][C][C]([C])[C] 520.376389384 CNP0101089 C31H52O6 355.2781:[C21H36O4+2H]+H+;386.2937:[C25H40O3-2H]+ UHFFFAOYSA OXGYQOFRVJPHHJ 44.93047018270333 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0101089 0.7756894813171501 0.3815939383310395 InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)35)25(34)28(3,4)36-8)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3 1068.0;1068.0 2 355.2781:[C]=1[C][C]([C][C][O])C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C](C3([C])C12)[O];386.2937:[C]=1[C][C]([C]([C])[C]([O])[O])C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C](C3([C])C12)[O] 520.3763893839999 CNP0119342 C31H52O6 355.2781:[C24H35O2]+;386.2937:[C25H38O3]+ UHFFFAOYSA VUHRHHHVPRGLMA 44.4134917349748 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0119342 0.9100868832092163 0.3808932604758224 InChI=1S/C31H52O6/c1-20(12-10-16-30(8,35)18-15-26(33)29(6,7)34)13-11-17-31(9)19-14-25-23(4)27(36-24(5)32)21(2)22(3)28(25)37-31/h20,26,33-35H,10-19H2,1-9H3 1672.0;708.0 2 355.2781:[C]([C][C]C([C])([C][C][C](C([C])([C])[O])[O])[O])[C][C][C][C]C1([C])[C][C][c][c]O1;386.2937:[C]([C][C][C][C])[C]([C])[C][C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)OC([C])=O 520.3763893839999 CNP0132780 C31H52O6 355.2781:[C21H37O4+H]+H+;386.2937:[C25H37O3]+H+ UHFFFAOYSA VVCQFFPTEBKGFH 44.33194025575668 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0132780 0.5819754441897095 0.3732103656672831 InChI=1S/C31H52O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-26,32-35H,9,11-16H2,1-8H3 1168.0;1068.0 2 355.2781:[C]=1[C][C]([C][C])C2([C])[C][C][C]3C4([C])[C][C][C](C([C])([C])[C]4[C][C](C3([C])C12)[O])[O];386.2937:[C]=1[C][C]([C][C](O[C])[O])C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C](C3([C])C12)[O] 520.3763893839999 CNP0216063 C31H52O6 355.2781:[C24H36O2-H]+;386.2937:[C25H38O3]+ UHFFFAOYSA SBQFQOLBZXKZRP 43.43773269425258 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0216063 1.0 0.3684979599933836 InChI=1S/C31H52O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h19-24,32-34,36H,7-18H2,1-6H3 1156.0;1144.0 2 355.2781:[C]1[C][C]2[C]3C([C])([C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)[C]=O)[O];386.2937:[C]1[C][C]2[C]3C([C])([C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)C(=O)O[C])[O] 520.3763893839999 CNP0252652 C31H52O6 355.2781:[C24H36O2-H]+;386.2937:[C25H39O3-H]+ UHFFFAOYSA MIYXVUOPTHAEBR 42.88925859803143 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0252652 0.6354172086242449 0.3661170926520161 InChI=1S/C31H52O6/c1-18(27(34)12-13-29(4,5)35)23-8-9-24-22-17-28(37-20(3)33)26-16-21(36-19(2)32)10-14-31(26,7)25(22)11-15-30(23,24)6/h18,21-28,34-35H,8-17H2,1-7H3 1492.0;908.0 2 355.2781:[C]([C][C]([C]([C])[C]([C])C([C])([C][C])[C]([C])[C][C][C]OC([C])=O)[O])C([C])([C])[O];386.2937:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C][C]3[C]([C][C]([C]4[C][C][C][C]C34[C])OC([C])=O)[C]12 520.3763893839999 CNP0198784 C31H52O6 355.2781:[C21H37O4+H]+H+;386.2937:[C25H40O3-2H]+ UHFFFAOYSA QWTSGPWKNZDHBY 42.61215086290761 355.2781_138.2;386.2937_84.9 2 13 1428 1428_CNP0198784 0.6829187818463914 0.0 InChI=1S/C31H52O6/c1-16(2)19(5)17(3)11-18(4)27-24(34)13-23-22-12-26(35)31(36)14-21(33)9-10-30(31,8)28(22)25(37-20(6)32)15-29(23,27)7/h16-17,19,21-26,28,33-36H,9-15H2,1-8H3 2 520.3763893839999 CNP0135493 C31H52O6 UHFFFAOYSA DUEKIALBULZRSH 0.0 0 13 1428 1428_CNP0135493 0.6135367413210059 0.0 InChI=1S/C31H52O6/c1-17(18(2)27(4,5)35)26(36-19(3)32)30(8)31(37-30)25(34)16-24-22-10-9-20-15-21(33)11-13-28(20,6)23(22)12-14-29(24,31)7/h17-18,20-26,33-35H,9-16H2,1-8H3 2 520.376389384 CNP0249960 C31H52O6 UHFFFAOYSA RYIUONLIZKZMQD 0.0 0 13 1428 1428_CNP0249960 0.6661443741111701 1.0 InChI=1S/C41H58N12O8/c1-23(2)34(43)39(60)49-28(14-8-16-46-41(44)45)36(57)50-29(18-24-10-4-3-5-11-24)37(58)52-31(22-54)40(61)53-17-9-15-32(53)38(59)51-30(35(56)48-21-33(42)55)19-25-20-47-27-13-7-6-12-26(25)27/h3-7,10-13,20,23,28-32,34,47,54H,8-9,14-19,21-22,43H2,1-2H3,(H2,42,55)(H,48,56)(H,49,60)(H,50,57)(H,51,59)(H,52,58)(H4,44,45,46) 1001.0;1101.0;653.0;696.0;796.0;696.0;1203.0 2 591.2392:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C([N][C]([C])C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C(=N[C]C(=[N])[O])[O])[O])=O)[O])N=[C][O];592.236:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C([N][C]([C])C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C(=N[C]C(=[N])[O])[O])[O])=O)[O])N=[C][O];659.3639:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C(N2[C][C][C][C]2C(=N[C]C(=N[C]C(=[N])[O])[O])[O])=O)[O])N=C([C]([C][C][C])N=C([C]([C]([C])[C])[N])[O])[O];660.3646:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C(N2[C][C][C][C]2C(=N[C][C]c3[c]nc4[c][c][c][c]c34)[O])=O)[O])N=C([C]([C])N=C([C]([C]([C])[C])[N])[O])[O];661.377:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C(N2[C][C][C][C]2C(=N[C][C]c3[c]nc4[c][c][c][c]c34)[O])=O)[O])N=C([C]([C])N=C([C]([C]([C])[C])[N])[O])[O];686.4059:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C][O])C(N2[C][C][C][C]2C(=N[C]([C])C(=N[C])[O])[O])=O)[O])N=C([C]([C][C][C][N]C(=[N])[N])N=C([C]([C]([C])[C])[N])[O])[O];815.4838:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C])[C]N2[C][C][C][C]2C(=N[C]([C]c3[c]nc4[c][c][c][c]c34)C(=N[C]C(=[N])[O])[O])[O])[O])N=C([C]([C][C][C][N]C(=[N])[N])N=C([C]([C]([C])[C])[N])[O])[O] 846.4500568160001 CNP0368711 C41H58N12O8 591.2392:[C29H32N7O7]+H+;592.236:[C29H32N7O7+H]+H+;659.3639:[C31H46N8O8]+H+;660.3646:[C35H45N7O6]+H+;661.377:[C35H45N7O6+H]+H+;686.4059:[C32H50N10O7]+;815.4838:[C41H57N12O6+H]+H+ UHFFFAOYSA CUWHVWAQSSIDRB 508.81343424169967 591.2392_599.4;592.236_799.2;659.3639_295.7;660.3646_559.4;661.377_243.8;686.4059_999.0;815.4838_243.8 7 9 184 184_CNP0368711 0.8138251708998152 0.9960592037396874 InChI=1S/C50H70O7S2/c1-34-18-19-41(51)50-42(52)21-25-47(3,38-15-8-5-9-16-38)44(50)40-30-46(2,49(50,55)26-20-36-29-43(53)56-31-36)22-12-24-48(45(54)57-40)23-11-10-17-39(48)33-59-58-32-37(27-34)28-35-13-6-4-7-14-35/h4,6-7,13-14,29,34,37-42,44,51-52,55H,5,8-11,15-21,23-28,30-33H2,1-3H3 1068.0;1168.0;696.0;1428.0;896.0;696.0;498.0 2 591.2392:[C]1[C][C][C]([C]S[S])C2([C]1)[C]C#CC3([C])[C][C]([C]4[C]([C])[C][C][C](C4([C]([C])[O])C3([C][C]C5=[C]C(=O)O[C]5)[O])[O])OC2=O;592.236:[C]1[C][C][C]([C]S[S])C2([C]1)[C]C#CC3([C])[C][C]([C]4[C]([C])[C][C][C](C4([C]([C])[O])C3([C][C]C5=[C]C(=O)O[C]5)[O])[O])OC2=O;659.3639:[C]1[C][C][C][C]([C]1)C2([C])[C][C][C](C34[C]([C][C][C]([C])[C][C][C]SS[C][C]5[C][C][C][C]C65[C]C#CC([C])([C][C]([C]23)OC6=O)C4([C])[O])[O])[O];660.3646:[c]1[c][c][c]c([c]1)[C][C]([C][C]([C])[C][C][C](C2([C]([C][C]C([C])([C]3[C][C][C][C][C]3)[C]2[C]([C])[O])[O])[C]([C][C]C4=[C]C(=O)O[C]4)[O])[O])[C]S[S];661.377:[C]1[C][C][C][C]([C]1)C2([C])[C][C][C](C34[C]([C][C][C]([C])[C][C][C]SS[C][C]5[C][C][C][C]C65[C]C#CC([C])([C][C]([C]23)OC6=O)C4([C])[O])[O])[O];686.4059:[C]1[C][C][C][C]([C]1)C2([C])[C][C][C](C34[C]([C][C][C]([C])[C][C]([C])[C]SS[C][C]5[C][C][C][C]C65[C]C#CC([C])([C][C]([C]23)OC6=O)C4([C][C])[O])[O])[O];815.4838:[c]1[c][c][c]c([c]1)[C][C]([C][C]([C])[C][C][C](C23[C]([C][C]C([C])([C]4[C][C][C][C][C]4)[C]3[C]5[C]C([C])(C#C[C]C6([C][C][C][C][C]6[C][S])C(=O)O5)C2([C][C]C7=[C]C(=O)O[C]7)[O])[O])[O])[C] 846.4562965800001 CNP0379241 C50H70O7S2 591.2392:[C31H41O7S2+H]+H+;592.236:[C31H41O7S2+2H]+H+;659.3639:[C38H58O5S2]+H+;660.3646:[C37H54O6S2+H]+H+;661.377:[C38H58O5S2+2H]+H+;686.4059:[C40H62O5S2]+;815.4838:[C50H70O7S]+H+ UHFFFAOYSA YIGFHTWWEFEFBG 506.8083041628432 591.2392_599.4;592.236_799.2;659.3639_295.7;660.3646_559.4;661.377_243.8;686.4059_999.0;815.4838_243.8 7 9 184 184_CNP0379241 0.8357728822976423 0.8257865850376974 InChI=1S/C56H62O7/c1-35(2)43-26-25-36-19-21-39(22-20-36)33-41(24-23-38-15-12-16-40(32-38)31-37-13-8-6-9-14-37)34-47(57)60-51-48-46(63-56(5,52(51)62-53(43)58)42-17-10-7-11-18-42)28-27-45-44-29-30-55(3,4)49(44)54(59)61-50(45)48/h6,8-9,12-16,19-22,27-28,32,41-42,51-52H,7,10-11,17-18,23-26,29-31,33-34H2,1-5H3 1044.0;1044.0;1156.0;1256.0;1932.0;1324.0;1440.0 2 591.2392:[c]1[c][c][c]c([c]1)[C]c2[c][c][c]c([C][C][C][C]C(=O)O[C]3c4c([c][c]c5c6[C][C]C([C])([C])c6c(=O)oc54)O[C]([C])[C]3O[C]=O)[c]2;592.236:[c]1[c][c][c]c([c]1)[C]c2[c][c][c]c([C][C][C][C]C(=O)O[C]3c4c([c][c]c5c6[C][C]C([C])([C])c6c(=O)oc54)O[C]([C])[C]3O[C]=O)[c]2;659.3639:[C]1[C][C][C][C]([C]1)C2([C])[C][C](c3c([c][c]c4c5[C][C]C([C])([C])c5c(=O)oc43)O2)OC([C][C]([C][C]c6[c][c][c][c][c]6)[C]c7[c][c]c([c][c]7)[C][C])=O;660.3646:[C]1[C][C][C][C]([C]1)C2([C])[C][C](c3c([c][c]c4c5[C][C]C([C])([C])c5c(=O)oc43)O2)OC([C][C]([C][C]c6[c][c][c][c][c]6)[C]c7[c][c]c([c][c]7)[C][C])=O;661.377:[C]1[C][C][C][C]([C]1)C2([C])[C]([C]c3c([c][c]c4c5[C][C]C([C])([C])c5c(=O)oc43)O2)OC(C([C][C]c6[c][c]c([c][c]6)[C][C]([C][C][c][c])[C])=C([C])[C])=O;686.4059:[c]1[c][c][c]c([c]1)[C]c2[c][c][c]c([C][C][C]3[C]c4[c][c]c([c][c]4)[C][C]C(=C([C])[C])C(=O)O[C]5[C]([c]c([c][c])OC5([C])[C]6[C][C][C][C][C]6)OC([C]3)=O)[c]2;815.4838:[c]1[c][c][c]c([c]1)[C]c2[c][c][c]c([C][C][C]([C]c3[c][c]c([c][c]3)[C][C]C(=C([C])[C])C(=O)O[C]4[C]c5c([c][c]c(c6[C][C]C([C])([C])c6c=O)[c]5)OC4([C])[C]7[C][C][C][C][C]7)[C][C]=O)[c]2 846.449554324 CNP0038405 C56H62O7 591.2392:[C37H35O7]+;592.236:[C37H35O7]+H+;659.3639:[C44H49O5+H]+H+;660.3646:[C44H49O5+2H]+H+;661.377:[C44H52O5]+H+;686.4059:[C46H52O5+H]+H+;815.4838:[C56H62O5]+H+ UHFFFAOYSA AWURZTXSPMISHC 420.17130828375616 591.2392_599.4;592.236_799.2;659.3639_295.7;660.3646_559.4;661.377_243.8;686.4059_999.0;815.4838_243.8 7 9 184 184_CNP0038405 0.7141383206646724 0.798830167943737 InChI=1S/C49H70N2O6S2/c1-46(2)23-28(51-17-16-50-26-51)25-58-59-41(13-8-18-52)37-20-34(32-19-27-9-7-12-30-29-10-5-6-11-31(29)44(46)43(42(27)30)45(32)56)48(4)15-14-33-35(49(37,48)57)21-38(53)36-22-39(54)40(55)24-47(33,36)3/h16-17,21,26-29,32-34,36-37,39-41,43,45,52,54-57H,5-15,18-20,22-25H2,1-4H3 1392.0;1044.0;1022.0;922.0;1134.0;498.0 2 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659.3639:[C]1[C][C][C][C]([C]1)C23[C]([C][C]C4([C])[C](c5[c][c]oc5[C][C][C]6[C]=[C][C]([C][C]6)[C]7[C][N][C][N]7)OC([C]8C42O8)=O)[C]9[C](C([C]3[O])=O)C([C])([C])O[C]9;660.3646:[C]1[C][C][C][C]([C]1)C23[C]([C][C]C4([C])[C](c5[c][c]oc5[C][C][C]6[C]=[C][C]([C][C]6)[C]7[C][N][C][N]7)OC([C]8C42O8)=O)[C]9[C](C([C]3[O])=O)C([C])([C])O[C]9;661.377:[C]1[C][C][C][C]([C]1)C23[C]([C][C]C4([C])[C](c5[c][c]oc5[C][C][C]6[C]=[C][C]([C][C]6)[C]7[C][N][C][N]7)OC([C]8C42O8)=O)[C]9[C](C([C]3[O])=O)C([C])([C])O[C]9;815.4838:[C]1[C][C][C][C]([C]1)C23[C]([C][C]C4([C])[C](c5[c][c]oc5[C][C]([C]6[C]=[C][C]([C][C]6)[C]7[C][N][C][N]7)[C]([C])[O])OC([C]8C42O8)=O)C9([C])[C](C([C]3[O])=O)C([C])([C])O[C]9C%10([C][C][C][C]%10)[C]=O 846.4666609320002 CNP0090513 C48H66N2O11 659.3639:[C39H51N2O7]+;660.3646:[C39H51N2O7]+H+;661.377:[C39H51N2O7+H]+H+;815.4838:[C48H65N2O9+H]+H+ UHFFFAOYSA DCLDMNFREVKAQE 218.2411262667224 659.3639_295.7;660.3646_559.4;661.377_243.8;815.4838_243.8 4 9 184 184_CNP0090513 0.5733973429973204 0.3147551417796514 InChI=1S/C42H70O17/c1-37(2)33(52)21(45)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(58-35-32(51)30(49)28(47)23(17-44)57-35)39(4,24(38)10-14-41(25,40)6)18-55-34-31(50)29(48)27(46)22(16-43)56-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54) 1156.0;1180.0 2 686.4059:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C][C](C4([C])[C]O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[C]13)[C][O];815.4838:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C][C](C4([C])[C]O[C][C]([C]([C]([C][C])[O])[O])[O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)C6([C][C]([C](C([C])([C])O6)[O])[O])C(=O)[O] 846.46130078 CNP0137157 C42H70O17 686.4059:[C35H56O13+H]+H+;815.4838:[C42H69O15+H]+H+ UHFFFAOYSA AQYVSJSIOILIQJ 160.1516446341375 686.4059_999.0;815.4838_243.8 2 9 184 184_CNP0137157 0.8931073391868505 1.0 InChI=1S/C55H72N2O11/c1-50(2)43-42(60)44(61)54(35-13-9-12-32(25-35)24-31-10-5-4-6-11-31)41(53(43)29-65-49(63)52(48(53)68-50)20-7-8-21-52)18-22-51(3)45(66-47(62)46-55(51,54)67-46)36-19-23-64-40(36)26-37(39(59)28-58)33-14-16-34(17-15-33)38-27-56-30-57-38/h4-6,10-11,14,16,19,23,32-35,37-39,41,43-46,48,56-59,61H,7-9,12-13,15,17-18,20-22,24-30H2,1-3H3 1056.0;1044.0;1044.0;1144.0;796.0;696.0;696.0;796.0 2 519.257:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C]OC([C]6C53O6)=O)C7([C])[C](C([C]4[O])=O)C([C])([C])O[C]7;659.332:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]oc6[C][C][C]([C][O])[O])OC([C]7C53O7)=O)[C]8[C](C([C]4[O])=O)C([C])([C])O[C]8;660.3165:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]oc6[C][C][C]([C][O])[O])OC([C]7C53O7)=O)[C]8[C](C([C]4[O])=O)C([C])([C])O[C]8;661.3434:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]oc6[C][C][C]([C][O])[O])OC([C]7C53O7)=O)[C]8[C](C([C]4[O])=O)C([C])([C])O[C]8;681.2949:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]o[c]6)OC([C]7C53O7)=O)C89[C]OC(C%10([C][C][C][C]%10)[C]8O[C]([C])[C]9C([C]4[O])=O)=O;682.3004:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]o[c]6)OC([C]7C53O7)=O)C89[C]OC(C%10([C][C][C][C]%10)[C]8O[C]([C])[C]9C([C]4[O])=O)=O;683.3089:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]o[c]6)OC([C]7C53O7)=O)C89[C]OC(C%10([C][C][C][C]%10)[C]8O[C]([C])[C]9C([C]4[O])=O)=O;684.3276:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)C34[C]([C][C]C5([C])[C](c6[c][c]o[c]6)OC([C]7C53O7)=O)C89[C]OC(C%10([C][C][C][C]%10)[C]8O[C]([C])[C]9C([C]4[O])=O)=O 936.513611124 CNP0277139 C55H72N2O11 519.257:[C32H39O6]+;659.332:[C39H47O9]+;660.3165:[C39H47O9]+H+;661.3434:[C39H47O9+H]+H+;681.2949:[C41H46O9-H]+;682.3004:[C41H46O9]+;683.3089:[C41H46O9]+H+;684.3276:[C41H46O9+H]+H+ UHFFFAOYSA XDBHYYDRXGHTKR 373.7400555970335 519.257_118.2;659.332_265.0;660.3165_326.2;661.3434_244.7;681.2949_346.6;682.3004_999.0;683.3089_387.4;684.3276_116.2 8 11 2782 2782_CNP0277139 0.8876132313942442 0.3922971842576637 InChI=1S/C58H69N3O8/c1-69-51-24-35-10-11-52(67)58(18-13-38(25-53(58)68)44-28-43-47(63)23-39-21-40(62)27-46-55(39)56(43)45(31-61-46)57(44)15-4-5-16-57)17-12-36(42(35)30-50(51)66)22-48(64)49(65)29-41(37-14-19-60-54(59)26-37)34-9-8-32-6-2-3-7-33(32)20-34/h2-3,6-9,14,19-20,24,26,30,36,38-39,41,43-49,53,55-56,61,63-66,68H,4-5,10-11,13,15-16,18,21-23,25,27-29,31H2,1H3,(H2,59,60)/p+1 1156.0;1144.0;1144.0;796.0;696.0 2 313.2503:[C]1[C][C]C2([C]1)[C]([C][C]3[C][C][C]4[C]C([C][C]5[C]4[C]3[C]2[C][N]5)=O)[C][C];519.257:[C]1[C]c2[c]c(c([c]c2[C](C#CC3([C][C][C]([C][C]3[O])[C])C1=O)[C][C]([C]([C][C]c4[c][c]nc([c]4)=[N+])[O])[O])[O])O[C];659.332:[C]1[C]c2[c]c(c([c]c2[C](C#CC3([C][C][C]([C][C]3[O])[C]4[C][C]5[C]([C][C]6[C]C([C][C]7[C]6[C]5[C]([C][N]7)[C]4[C][C])=O)[O])C1=O)[C][C]([C][O])[O])[O])O[C];660.3165:[c]1[c][c]c2[c][c]c([c]c2[c]1)[C]([C][C]([C]([C][C]3C#CC4([C][C][C]([C][C]4[O])[C][C])C([C][C]c5[c]c(c([c]c53)[O])O[C])=O)[O])[O])c6[c][c]nc([c]6)=[N+];661.3434:[c]1[c][c]c2[c][c]c([c]c2[c]1)[C]([C][C]([C]([C][C]3C#CC4([C][C][C]([C][C]4[O])[C][C])C([C][C]c5[c]c(c([c]c53)[O])O[C])=O)[O])[O])c6[c][c]nc([c]6)=[N+] 936.51574262009 CNP0097158 C58H70N3O8+ 313.2503:[C21H29NO+H]+H+;519.257:[C30H36N2O6-H]+;659.332:[C39H50NO8-H]+;660.3165:[C41H45N2O6-H]+;661.3434:[C41H45N2O6]+ UHFFFAOYSA DDZPUWJSPNPANH 146.61717145501893 313.2503_120.3;519.257_118.2;659.332_265.0;660.3165_326.2;661.3434_244.7 5 11 2782 2782_CNP0097158 0.5562503669963389 0.3349379953353908 InChI=1S/C46H80O19/c1-20(2)22(9-8-21(3)29-33(52)34(53)40-45(29,5)14-11-28-44(4)13-10-23(47)31(50)30(44)24(48)16-46(28,40)57)12-15-60-41-35(54)32(51)26(18-62-41)64-43-37(56)39(59-7)27(19-63-43)65-42-36(55)38(58-6)25(49)17-61-42/h20-43,47-57H,8-19H2,1-7H3 1392.0;908.0;1256.0;1156.0;1280.0 2 313.2503:[C]([C][C]([C])[C]1[C]([C]([C][C]1[C])[O])[O])[C]([C][C]O[C]O[C])[C]([C])[C];519.257:[C]([C][C]([C])[C]([C])[C])O[C]1[C]([C]([C]([C]O1)O[C]2[C]([C]([C]([C]O2)O[C]3[C]([C]([C][C]O3)O[C])[O])O[C])[O])[O])[O];660.3165:[C]([C][C]([C])[C]1[C]([C]([C][C]1[C])[O])[O])[C]([C][C]O[C]2[C]([C]([C]([C]O2)O[C]3[C]([C]([C]([C]O3)O[C]4[C]([C][C]([C]O4)[O])[O])O[C])[O])[O])[O])[C]([C])[C];661.3434:[C]([C][C]([C])[C]1[C]([C]([C][C]1[C])[O])[O])[C]([C][C]O[C]2[C]([C]([C]([C]O2)O[C]3[C]([C]([C]([C]O3)O[C]4[C]([C][C]([C]O4)[O])[O])O[C])[O])[O])[O])[C]([C])[C];776.4894:[C]([C][C]([C])[C]1[C]([C]([C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]([C]4[C]([C]C32[O])[O])[O])[O])[O])[O])[C]([C][C]O[C][C]([C]([C]([C])O[C]5[C]([C]([C]([C]O5)[O])O[C])[O])[O])[O])[C]([C])[C] 936.5293803400002 CNP0436759 C46H80O19 313.2503:[C18H32O4]+H+;519.257:[C24H41O12-2H]+;660.3165:[C32H54O14-2H]+;661.3434:[C32H54O14-H]+;776.4894:[C40H69O14+2H]+H+ UHFFFAOYSA ZWOJOHARHZXROG 125.17974499820792 313.2503_120.3;519.257_118.2;660.3165_326.2;661.3434_244.7;776.4894_140.7 5 11 2782 2782_CNP0436759 1.0 0.1432136031907474 InChI=1S/C46H80O19/c1-18(2)40(65-42-38(58)34(54)31(51)20(4)61-42)26(49)12-19(3)30-27(50)15-46(7)23-14-25(48)24-13-21(8-10-44(24,5)22(23)9-11-45(30,46)6)62-43-39(59)36(56)33(53)29(64-43)17-60-41-37(57)35(55)32(52)28(16-47)63-41/h18-43,47-59H,8-17H2,1-7H3 1392.0;796.0;1280.0 2 313.2503:[C]([C])([C])[C]([C]([C][C]([C])[C]1[C]([C][C]([C])[C]1[C])[O])[O])O[C]O[C][C];519.257:[C]1[C][C]([C][C]2[C]([C][C][C]([C])C12[C])[O])O[C]3[C]([C]([C]([C]([C]O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])O3)[O])[O])[O];776.4894:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]([C]([C])[C][C]([C]([C]([C])[C])[O])[O])[C]([C]C34[C])[O])C12[C])[O])O[C]5[C]([C]([C]([C]([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])O5)[O])[O])[O] 936.5293803400002 CNP0133119 C46H80O19 313.2503:[C18H32O4]+H+;519.257:[C24H40O12-H]+;776.4894:[C40H69O14+2H]+H+ UHFFFAOYSA KLPOWBDZYSWOTE 53.52466001876142 313.2503_120.3;519.257_118.2;776.4894_140.7 3 11 2782 2782_CNP0133119 0.9031474308570809 1.0 InChI=1S/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,38-39,42-46,49-51H,3-4,9-10,15-16,21-23,25,27-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39?,42+,43-,44-,45-/m1/s1 CCMSLIB00005723380 NSUHFZHIKMSXME 2816 2816_CCMSLIB00005723380 1.0 nf_output/random_walk_output.graphml0000644000000000000000000014126514516353763017117 0ustar rootroot 1.0,0.9334141601478358,0.8088037545417299,0.6893868734449671,0.6186667107383305,0.5869017630794746,0.5477939990595468 InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-18,20,22,25,27,39-41,44-52,55-60H,3-4,6,8-10,15-16,19,21,23-24,26,28-38H2,1-2H3,InChI=1S/C57H80N2O9/c1-31-14-15-34-16-17-39-32(2)23-47(63)55(5,66)52-36(11-9-10-35(24-41(39)40(34)22-31)42-30-68-53(65)48(42)37-19-21-58-29-37)26-57(67)49-43(18-20-54(52,57)4)56(38-12-7-6-8-13-38)27-46(62)45(61)25-44(56)51(64)50(49)59-28-33(3)60/h16,19,21,29,31-32,35-36,38-48,52,58-59,61-63,66-67H,6-8,11-15,17-18,20,22-28,30H2,1-5H3,InChI=1S/C51H84O15/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-41(55)64-31-51(61)40(54)29-39(53)33(4)28-34(5)44(65-37(8)52)35(6)42(56)36(7)45(62-10)43(57)49(60)63-30-38(47(51)59)46(58)50(9)48(66-50)32(3)26-12-2/h12,26,28,32-33,35-36,38,40,43-46,48,54,57-58,61H,11,13-25,27,29-31H2,1-10H3,InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3,InChI=1S/C51H84O15/c1-15-37-34(9)65-50(59-13,26-40(37)58-12)32(7)45(55)30(5)48-28(3)21-17-19-24-43(54)64-49(29(4)22-18-20-23-42(53)63-48)31(6)46(56)33(8)51(60-14)27-41(38(16-2)35(10)66-51)62-44-25-39(52)47(57)36(11)61-44/h17-24,28-41,44-49,52,55-57H,15-16,25-27H2,1-14H3,InChI=1S/C62H80O7/c1-43(14-12-19-44-15-6-4-7-16-44)23-26-52(63)62-53(64)30-32-58(3,56(62)51-40-57(2,31-11-10-22-54(65)69-51)61(62,67)35-28-47-36-55(66)68-41-47)50-29-33-59-38-48(50)21-13-20-46-27-34-60(37-46,42-59)49(39-59)25-24-45-17-8-5-9-18-45/h4-9,15-18,36,43,46,48-53,56,63-64,67H,10,12,14,19-20,22-30,32-35,37-42H2,1-3H3,InChI=1S/C59H76N4O6/c1-69-56-36-53(46(33-55(56)67)31-47-38-63-57(60)34-44(47)20-19-42-13-7-12-41(28-42)18-17-40-10-3-2-4-11-40)49(39-64)32-51(66)35-50(65)16-8-14-43(21-25-59(68)23-5-6-24-59)29-54-52-22-27-61-37-48(52)30-45-15-9-26-62-58(45)54/h2-4,7,9-13,15,28,32-34,36,38,43,45,48,52,54,58,61-62,64,67-68H,5-6,8,14,16-27,29-31,35,37,39H2,1H3,(H2,60,63) 936.581021988,936.5863821399998,936.581021988,936.581021988,936.581021988,936.5904049,936.576486152 CNP0428941,CNP0092571,CNP0431474,CNP0130612,CNP0123470,CNP0096574,CNP0013542 C51H84O15,C57H80N2O9,C51H84O15,C51H84O15,C51H84O15,C62H80O7,C59H76N4O6 nan,nan,nan,nan,nan,nan,nan O=C(OCC(OC(=O)CCCCCCCCC=CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCC=CCC=CCC=CCC=CCC=CCC,O=C1OCC(C2C#CCC3CC4(O)C5=C(NCC(=O)C)C(=O)C6CC(O)C(O)CC6(C5CCC4(C)C3C(O)(C)C(O)CC(C)C7CC=C8CCC(C)CC8C7C2)C9CCCCC9)C1C=%10C=CNC%10,O=C(OC1C(=CC(C(=O)CC(O)C(O)(C(=O)C(COC(=O)C(O)C(OC)C(C(=O)C1C)C)C(O)C2(OC2C(C=CC)C)C)COC(=O)CCCCCCCCCCCCCCCC)C)C)C,O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCC=CCC=CCC,O=C1OC(C(C=CC=CC(=O)OC(C(C=CC=C1)C)C(C)C(O)C(C)C2(OC)OC(C)C(CC)C(OC3OC(C)C(O)C(O)C3)C2)C)C(C)C(O)C(C)C4(OC)OC(C)C(CC)C(OC)C4,O=C1OCC(=C1)CCC2(O)C3(C#CCCC(=O)OC(C3)C4C(C)(CCC(O)C42C(O)CCC(C)CCCC=5C=CC=CC5)C6CCC78CC6C#CCC9CCC(C9)(C7)C(CCC=%10C=CC=CC%10)C8)C,O=C(C=C(C1=CC(OC)=C(O)C=C1CC2=CN=C(N)C=C2CCC=3C=CC=C(C3)CCC=4C=CC=CC4)CO)CC(=O)CCCC(CCC5(O)CCCC5)CC6C7NCC=CC7CC8CNCCC86 49,49,49,49,49,49,49 1.0,0.6413835445068883,0.6950901317554412,0.8821555701675894,0.7115989520035478,0.5469764648891969,0.4806442999966357 1.0,0.9778223747836372,0.93115738696731,0.9077414237115656,0.876758899924754,0.876758899924754,0.867645594275781,0.8643344876991838,0.8067030827997308,0.8041255195576712,0.7936708887106725,0.7620880730262646,0.6950651546708683,0.6645485656171689,0.4084734305824438,0.4084734305824438,0.2695198544719295,0.2695198544719295,0.2695198544719295,0.2695198544719295,0.2695198544719295,0.245692094258374,0.2400118422074791,0.1067827936569594 InChI=1S/C48H68N4O7/c1-7-50-40-20-19-30(2)13-8-9-26-59-29-35(16-10-14-31(40)3)37-22-24-48(44(37)56)39(18-12-25-53)36(21-23-47(48,6)58)33(5)41(55)27-34-15-11-17-38-42(34)43(51-28-32(4)54)46(57)52-45(38)49/h10-11,14-17,19,32,37,39-40,43-45,50-51,53-54,56,58H,3,7,12-13,18,20-29,49H2,1-2,4-6H3,(H,52,57),InChI=1S/C52H65N3O5/c1-5-12-43(51(59)52(20-10-7-11-21-52)49-29-40(32-55-49)33(2)3)39-25-35(23-34-19-22-54-50(53)26-34)24-37-16-18-42(36-13-8-6-9-14-36)44-31-47(58)48(60-4)28-38(44)15-17-41(56)30-46(57)45(37)27-39/h6,8-9,13-14,19,22,26,28-29,31-33,35,37,39,42-43,45,51,55,58-59H,5,7,10-12,15,17,20-21,23-25,27,30H2,1-4H3,(H2,53,54)/p+1,InChI=1S/C52H65N3O5/c1-7-10-44(48(57)28-41-25-40(31-55-41)33(4)5)39-23-35(21-34-19-20-54-52(53)24-34)22-37-16-18-45(43-12-9-8-11-36(43)14-13-32(2)3)46-30-50(59)51(60-6)27-38(46)15-17-42(56)29-49(58)47(37)26-39/h8-9,11-12,19-20,24-25,27,30-33,35,37,39,44-45,47-48,57H,7,10,13-15,17,21-23,26,28-29H2,1-6H3,(H2-,53,54,59)/p+1,InChI=1S/C48H68N4O7/c1-6-7-8-13-36-17-19-42(54)48(31-33-16-18-39(53)40(26-33)57-4)23-11-14-35(48)15-12-25-51-45(50-3)52-38-28-37(47(36)21-9-10-22-47)29-41(44(38)56)59-46(32-49-2)24-20-34(30-46)27-43(55)58-5/h16-19,26,28-29,34-36,43,49,53,55-56H,6-11,13-15,20-24,27,30-32H2,1-5H3,(H2,50,51,52),InChI=1S/C43H72O14/c1-22(19-44)10-9-15-42(7,52)25-13-17-41(6)24(25)11-12-28-40(5)16-14-31(39(3,4)29(40)18-30(47)43(28,41)8)56-38-36(34(50)32(48)26(20-45)55-38)57-37-35(51)33(49)27(21-53-37)54-23(2)46/h10,24-38,44-45,47-52H,9,11-21H2,1-8H3,InChI=1S/C43H72O14/c1-22(19-44)10-9-15-42(7,52)25-13-17-41(6)24(25)11-12-28-40(5)16-14-31(39(3,4)29(40)18-30(48)43(28,41)8)56-38-36(33(50)32(49)27(20-45)55-38)57-37-34(51)35(54-23(2)46)26(47)21-53-37/h10,24-38,44-45,47-52H,9,11-21H2,1-8H3,InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3,InChI=1S/C43H72O14/c1-21(2)11-10-14-43(9,52)23-12-16-41(7)30(23)24(45)17-28-40(6)15-13-29(47)39(4,5)36(40)26(18-42(28,41)8)55-38-35(57-37-34(51)31(48)25(46)19-54-37)33(50)32(49)27(56-38)20-53-22(3)44/h11,23-38,45-52H,10,12-20H2,1-9H3,InChI=1S/C43H72O14/c1-21(9-10-28(47)39(5,6)52)23-11-13-41(8)27-17-25(55-36-33(51)32(50)31(49)26(18-44)56-36)35-38(3,4)29(12-14-43(35)20-42(27,43)16-15-40(23,41)7)57-37-34(54-22(2)45)30(48)24(46)19-53-37/h21,23-37,44,46-52H,9-20H2,1-8H3,InChI=1S/C49H68N2O8/c1-3-4-17-45(55)46(56)27-24-37-22-20-35-11-5-6-12-36(35)21-23-38-14-9-28-49(59,31-34-18-25-40(53)26-19-34)48(38)51-44(42(37)30-41(54)32-52)16-8-15-43-39(29-47(57)58)13-7-10-33(2)50-43/h5-6,9,11-12,14,18-19,24-27,33,38-39,41,43-46,48,50-56,59H,3-4,7-8,10,13,15-17,20,22,28-32H2,1-2H3,(H,57,58),InChI=1S/C43H72O14/c1-37(2)13-14-42(20-46)23(16-37)22-15-24(53-8)34-39(5)11-10-29(38(3,4)27(39)9-12-40(34,6)41(22,7)17-28(42)48)57-43(21-47)35(52)33(26(19-45)56-43)55-36-32(51)31(50)30(49)25(18-44)54-36/h15,23-36,44-52H,9-14,16-21H2,1-8H3,InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3,InChI=1S/C53H68N2O5/c1-29-21-30(2)23-32(22-29)25-35-37-16-12-15-34-26-42(58)52(8,33-13-10-11-14-33)41-17-19-50(6)47(53(34,41)9)46(59)36(28-55(37)38-18-20-54-45(35)38)44-43(40(57)27-51(44,50)7)31(3)24-39(56)48-49(4,5)60-48/h18,20-23,31,33-34,36,39,41,46-48,54,56,59H,10-11,13-14,16-17,19,24-28H2,1-9H3,InChI=1S/C43H72O14/c1-20(16-23(52-9)36-40(4,5)57-36)21-10-14-43(8)29(21)22(46)17-27-41(6)13-12-28(39(2,3)26(41)11-15-42(27,43)7)55-38-35(33(50)31(48)25(19-45)54-38)56-37-34(51)32(49)30(47)24(18-44)53-37/h16,21-38,44-51H,10-15,17-19H2,1-9H3,InChI=1S/C43H72O14/c1-21(44)54-32-30(49)24(47)20-53-36(32)56-27-11-13-40(7)34(37(27,2)3)25(55-35-31(50)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3,InChI=1S/C43H72O14/c1-21(44)54-32-24(47)20-53-36(31(32)50)56-27-11-13-40(7)34(37(27,2)3)25(55-35-30(49)29(48)23(46)19-52-35)17-26-39(40,6)15-16-41(8)33(22(45)18-42(26,41)9)43(10)14-12-28(57-43)38(4,5)51/h22-36,45-51H,11-20H2,1-10H3,InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-13-10-12-16-23-39(49)22-15-11-8-6-4-3-5-7-9-14-18-31-45(55)46(56)36-37-47(57)58/h1,17,24,32-33,38,40-46,48,50-56H,3-16,18-20,22-23,25-29,31H2,(H,57,58),InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-14-16-23-39(49)22-15-12-10-8-6-4-3-5-7-9-11-13-18-31-45(55)46(56)36-37-47(57)58/h1,17,24,32-33,38,40-46,48,50-56H,3-16,18-20,22-23,25-29,31H2,(H,57,58),InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-19-27-40(50)26-18-13-10-12-17-25-39(49)24-16-11-8-6-4-3-5-7-9-14-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,18,26,34-35,38,40-45,47-48,50-55,58H,3-17,19,21,23-25,27,30-33H2,(H,56,57),InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-13-10-12-16-23-39(49)22-15-11-8-6-4-3-5-7-9-14-18-31-45(55)46(56)36-37-47(57)58/h1,16,23,32-33,38-39,41-46,48-49,51-56H,3-15,17-20,22,24-29,31H2,(H,57,58),InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,17,25,34-35,38-39,41-45,47-49,51-55,58H,3-16,18-19,21,23-24,26-27,30-33H2,(H,56,57),InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)29-23-31-44(54)45(55)35-34-41(51)28-21-16-15-20-27-40(50)26-19-13-10-12-18-25-39(49)24-17-11-8-6-4-3-5-7-9-14-22-30-43(53)46(56)36-37-47(57)58/h1,18,25,32-33,38-39,41-46,48-49,51-56H,3-17,19-20,22-24,26-27,29-31H2,(H,57,58),InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57),InChI=1S/C43H72O14/c1-20(2)16-25(54-38-35(51)33(49)31(47)27(18-44)55-38)30(46)21(3)22-12-13-43(8)37-26(53-9)17-24-23(41(37,6)14-15-42(22,43)7)10-11-29(40(24,4)5)57-39-36(52)34(50)32(48)28(19-45)56-39/h16-17,21-23,25-39,44-52H,10-15,18-19H2,1-9H3 812.508800516,812.4996986320899,812.49969863209,812.508800516,812.4922069840001,812.4922069840001,812.4922069840002,812.4922069840002,812.492206984,812.497567136,812.4922069840001,812.4922069840001,812.512823276,812.492206984,812.492206984,812.492206984,812.507463124,812.507463124,812.5074631240001,812.507463124,812.5074631240001,812.5074631240001,812.5074631240001,812.492206984 CNP0345648,CNP0417549,CNP0288208,CNP0400834,CNP0142605,CNP0235167,CNP0312286,CNP0116475,CNP0173789,CNP0385944,CNP0422613,CNP0232973,CNP0419760,CNP0078603,CNP0230244,CNP0360286,CNP0125683,CNP0164011,CNP0430183,CNP0434500,CNP0436266,CNP0427896,CNP0146818,CNP0320732 C48H68N4O7,C52H66N3O5+,C52H66N3O5+,C48H68N4O7,C43H72O14,C43H72O14,C43H72O14,C43H72O14,C43H72O14,C49H68N2O8,C43H72O14,C43H72O14,C53H68N2O5,C43H72O14,C43H72O14,C43H72O14,C47H72O11,C47H72O11,C47H72O11,C47H72O11,C47H72O11,C47H72O11,C47H72O11,C43H72O14 Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives O=C(C(=C1CCC(O)(C)C2(CCC(C3=CC=CC(=C)C(NCC)CC=C(C)CC#CCOC3)C2O)C1CCCO)C)CC4=CC=CC5=C4C(NCC(O)C)C(=O)NC5N,O=C1CC(=O)C2CC(CC(CC3=CC=[NH+]C(N)=C3)CC2C#CC(C=4C=CC=CC4)C5=CC(O)=C(OC)C=C5CC1)C(CCC)C(O)C6(C7=CC(=CN7)C(C)C)CCCCC6,O=C1CC(=O)C2CC(CC(CC=3C=CN=C(N)C3)CC2C#CC(C=4C=CC=CC4CCC(C)C)C5=CC(O)=C(OC)C=C5CC1)C(CCC)C(O)C[C+]6N=CC(=C6)C(C)C,O=C1C=CC(CCCCC)C2(C3=CC(OC4(CNC)CCC(CC(O)OC)C4)=C(O)C(=C3)NC(=NC#CCC5CCCC15CC6=CC=C(O)C(OC)=C6)NC)CCCC2,O=C(OC1COC(OC2C(O)C(O)C(OC2OC3CCC4(C)C5CCC6C(CCC6(C)C5(C)C(O)CC4C3(C)C)C(O)(C)CCC=C(C)CO)CO)C(O)C1O)C,O=C(OC1C(O)COC(OC2C(O)C(O)C(OC2OC3CCC4(C)C5CCC6C(CCC6(C)C5(C)C(O)CC4C3(C)C)C(O)(C)CCC=C(C)CO)CO)C1O)C,OCC1OC(OC2C(O)C(OC(C)C2O)OC3CCC4(C)C(CCC5(C)C4C(OC)C=C6C7CC(C)(C)CCC7(CO)C(O)CC65C)C3(C)CO)C(O)C(O)C1O,O=C(OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O)C,O=C(OC1C(O)C(O)COC1OC2CCC34CC54CCC6(C)C(CCC6(C)C5CC(OC7OC(CO)C(O)C(O)C7O)C3C2(C)C)C(C)CCC(O)C(O)(C)C)C,O=C(O)CC1CCCC(NC1CCCC2NC3C(C#CC=4C=CC=CC4CCC(C=CC(O)C(O)CCCC)=C2CC(O)CO)C=CCC3(O)CC5=CC=C(O)C=C5)C,OCC1OC(OC2C(O)C(OC2CO)(OC3CCC4(C)C(CCC5(C)C4C(OC)C=C6C7CC(C)(C)CCC7(CO)C(O)CC65C)C3(C)C)CO)C(O)C(O)C1O,OCC1OC(OC2C(O)C(O)C(OC2OCC34CCC(C)(C)CC4C5=CC(OC)C6C(C)(CCC7C(C)(C)C(O)CC(O)C76C)C5(C)CC3)CO)C(O)C(O)C1O,O=C1C(=C2C3CN4C=5C=CNC5C(=C4CC#CC6CC(=O)C(C)(C7CCCC7)C8CCC(C)(C(C3O)C68C)C2(C)C1)CC=9C=C(C=C(C9)C)C)C(C)CC(O)C%10OC%10(C)C,OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(C(=CC(OC)C7OC7(C)C)C)CCC65C)C3(C)C)CO)C(O)C(O)C1O,O=C(OC1C(O)C(O)COC1OC2CCC3(C)C(C(OC4OCC(O)C(O)C4O)CC5C3(C)CCC6(C)C(C(O)CC56C)C7(OC(CC7)C(O)(C)C)C)C2(C)C)C,O=C(OC1C(O)COC(OC2CCC3(C)C(C(OC4OCC(O)C(O)C4O)CC5C3(C)CCC6(C)C(C(O)CC56C)C7(OC(CC7)C(O)(C)C)C)C2(C)C)C1O)C,O=C(O)C#CC(O)C(O)CCCCCCCCCCCCCC(=O)CCCCCC=CC(O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)CCCCCCCCCCCCCCCC(=O)CCCC=CC(O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)C(O)CCCCCCCCCCCCCC(=O)CCCCCC=CC(O)CCCC#CC(O)C#CCC(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)CCCCCCCCCCCCCC(O)C=CCCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)C(O)CCCCCCCCCCCCC(O)C=CCCCCCC(=O)CCCCC#CC(O)C#CCC(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)CCCCCCCCCCCCCC(O)C=CCCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)C=CC(O)C#C,O=C(O)C#CC(O)C(O)C(O)CCCCCCCC(=O)CCCCCCCCCCCC=CC(O)CCC#CC(O)C#CCC(O)CCCCC(O)C=CC(O)C#C,OCC1OC(OC(C=C(C)C)C(O)C(C)C2CCC3(C)C4C(OC)C=C5C(CCC(OC6OC(CO)C(O)C(O)C6O)C5(C)C)C4(C)CCC23C)C(O)C(O)C1O 658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658,658 0.47309901823104067,0.46064465897149165,0.4540271137902026,0.44847089473998364,0.9607438915842862,0.9697951031599437,0.7594533472900649,1.0,0.7743035353286905,0.4297896566256788,0.7451762603704332,0.7177608046727578,0.3992414286598269,0.6966624216609401,0.6593964402604545,0.6626149483761947,0.3360683860976102,0.3364764546914095,0.33719202944361165,0.3358499059238845,0.3380433604850824,0.3328612047751766,0.3297883127374387,0.46686885546682194 1.0,0.8474865472902525,0.8217624256763474,0.8217624256763474,0.8217624256763474,0.8217624256763474,0.8206636046345519,0.7798364463320524,0.726022943041729,0.6519046558563099,0.5517845755732115,0.3773425442243417,0.2831338477571352,0.2702479367097333,0.2558646572369978,0.1966833412312764,0.1872067492389254,0.0 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958.565371924,958.552790568,958.563002574,958.563002574,958.5630025740002,958.563002574,958.550115784,958.552790568,958.5501157840004,958.570732076,958.550115784,958.550115784,958.5501157840002,958.550115784,958.5501157840002,958.5501157840002,958.565371924,958.573919936 CNP0326194,CNP0115080,CNP0000801,CNP0186938,CNP0219621,CNP0367421,CNP0123089,CNP0178461,CNP0190321,CNP0316151,CNP0321394,CNP0295518,CNP0079411,CNP0330355,CNP0239494,CNP0122628,CNP0266223,CNP0073065 C53H82O15,C51H74N8O10,C46H87O18P,C46H87O18P,C46H87O18P,C46H87O18P,C49H82O18,C51H74N8O10,C49H82O18,C59H78N2O9,C49H82O18,C49H82O18,C49H82O18,C49H82O18,C49H82O18,C49H82O18,C53H82O15,C48H78N8O12 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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162,162,162,162,162,162,162,162,162,162,162,162,162,162,162,162,162,162 1.0,0.36360018821590007,0.47085573482350407,0.47085573482350407,0.47085573482350407,0.47085573482350407,0.6709497798278214,0.3462582140383766,0.5948169130610641,0.332677583329879,0.588573858728058,0.4792060279152576,0.43021653139404653,0.486435528150897,0.4993904223090581,0.5166095204566481,0.43375445530653944,0.19598720034547154 1.0,0.9960592037396874,0.8257865850376974,0.798830167943737,0.6420866961529282,0.6305960407133118,0.6198343245138337,0.4688110283913482,0.4289217060315514,0.3147551417796514 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846.4500568160001,846.4562965800001,846.449554324,846.4675299600002,846.455427552,846.4666609320001,846.45377652027,846.46130078,846.4666609320002,846.46130078 CNP0368711,CNP0379241,CNP0038405,CNP0334763,CNP0095188,CNP0099265,CNP0094252,CNP0364015,CNP0090513,CNP0137157 C41H58N12O8,C50H70O7S2,C56H62O7,C49H70N2O6S2,C49H66O12,C48H66N2O11,C48H60N7O7+3,C42H70O17,C48H66N2O11,C42H70O17 nan,nan,nan,Prenol lipids,Organooxygen compounds,nan,nan,Prenol lipids,nan,nan 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520.366493396,520.366493396,520.366493396,520.366493396,520.366493396,520.366493396,520.366493396,520.366493396,520.3763893839999,520.3763893839999,520.3763893839999,520.3763893839999,520.3664933959999,520.376389384,520.3763893839999,520.3763893839999,520.3763893839999,520.3763893839999,520.3763893839999,520.3763893839999,520.376389384 CNP0059604,CNP0262084,CNP0224925,CNP0257422,CNP0286874,CNP0292848,CNP0090402,CNP0419415,CNP0235354,CNP0282818,CNP0422246,CNP0330188,CNP0399452,CNP0101089,CNP0119342,CNP0132780,CNP0216063,CNP0252652,CNP0198784,CNP0135493,CNP0249960 C33H48N2O3,C33H48N2O3,C33H48N2O3,C33H48N2O3,C33H48N2O3,C33H48N2O3,C33H48N2O3,C33H48N2O3,C31H52O6,C31H52O6,C31H52O6,C31H52O6,C33H48N2O3,C31H52O6,C31H52O6,C31H52O6,C31H52O6,C31H52O6,C31H52O6,C31H52O6,C31H52O6 nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Fatty Acyls,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(NC1CCC23CC43C(=O)CC5(C)C(CCC5(C)C4CCC2C1(C)CO)C(N(C)C)C)C=6C=CC=CC6,O=C(NC1CCC23CC43C(=O)CC5(C)C(C(O)CC5(C)C4CCC2C1(C)C)C(N(C)C)C)C=6C=CC=CC6,O=C(NC1CCC23CC43CCC5(C)C(C(O)CC5(C)C4C=CC2C1(C)CO)C(N(C)C)C)C=6C=CC=CC6,O=C(NC1CCC2=CC3=CCC4(C)C(C(O)CC4(C)C3CCC2C1(C)CO)C(N(C)C)C)C=5C=CC=CC5,O=C(NC1CC=C2CC3=CCC4(C)C(C(O)CC4(C)C3CCC2C1(C)CO)C(N(C)C)C)C=5C=CC=CC5,O=CC1=CC=C(C=C1)NC2CCC34CC54CCC6(C)C(C(O)CC6(C)C5C=CC3C2(C)CO)C(N(C)C)C,OC=1C=C2C(=C(C1)CNC)CC3CCCC(C3)C45OC(C)(C6CCCC6)C(CC4)C(N)(CCO)C5C#CC2,OC=1C=C2C(=C(C1)CNCCC)CC3CCCC(C3)C45OC(C)(C)C6C(CCC(CO)C6(N)C4C#CC2)C5,OC(C=C(C)C1CCC2(C)C1CC(O)C3C2(C)CCC4C(C)(C)C5(O)OCC43CC5)C(O)C(OC)(C)C,O=C(O)C1(C)C(O)CC(O)C23CC43CCC5(C)C(CCC5(C)C4CCC12)C(C)CCC(O)(CO)C(C)C,O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CCC(CC=2C=CC=C(O)C2)C1,OC(C=C(C)C1CCC2(C)C1CC(O)C3C2(C)CCC4C(C)(C)C5OC(OC)C43CC5)C(O)C(O)(C)C,O=C(NC1=CC=CC2=C1C=CN2C)CCC(C)C3CCC4C5CCC6CC(O)CCC6(C)C5CC(O)C34C,O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(C)CCC(O)C32CCCC(C)CCC(C)C,OC1OC(CC1C2CC=C3C2(C)CCC4C3(C)C(O)CC5C(C)(C)C(O)CCC45C)C(O)C(OC)(C)C,O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(O)(C)CCC(O)C(O)(C)C)C)C)C,OC1CCC2(C)C3CCC4(C(=CCC4C5CC(OC5OC)C(O)C(O)(C)C)C3(C)C(O)CC2C1(C)C)C,O=C(OC)C12CCC(C)C(O)(C)C2C3CCC4C5(C)CCC(O)C(CO)(CO)C5CCC4(C)C3(C)CC1,O=C(OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(OC(=O)C)C2C1)C(C)C(O)CCC(O)(C)C)C,O=C(OC1CC2(C(=C(C)CC(C)C(C)C(C)C)C(O)CC2C3CC(O)C4(O)CC(O)CCC4(C)C13)C)C,O=C(OC(C(C)C(C)C(O)(C)C)C1(OC21C(O)CC3C4CCC5CC(O)CCC5(C)C4CCC32C)C)C 1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428,1428 0.9166198854065567,0.9054358079561483,0.8285721218181974,0.8291472748912007,0.8259906895405925,0.8134711347161403,0.8095434048521933,0.6816514976316516,0.9681239340754141,0.6373710700634911,0.6125644193363992,0.9812202372249853,0.5937054121178449,0.7756894813171501,0.9100868832092163,0.5819754441897095,1.0,0.6354172086242449,0.6829187818463914,0.6135367413210059,0.6661443741111701 1.0,0.3922971842576637,0.3349379953353908,0.1432136031907474 InChI=1S/C55H72N2O11/c1-50(2)43-42(60)44(61)54(35-13-9-12-32(25-35)24-31-10-5-4-6-11-31)41(53(43)29-65-49(63)52(48(53)68-50)20-7-8-21-52)18-22-51(3)45(66-47(62)46-55(51,54)67-46)36-19-23-64-40(36)26-37(39(59)28-58)33-14-16-34(17-15-33)38-27-56-30-57-38/h4-6,10-11,14,16,19,23,32-35,37-39,41,43-46,48,56-59,61H,7-9,12-13,15,17-18,20-22,24-30H2,1-3H3,InChI=1S/C58H69N3O8/c1-69-51-24-35-10-11-52(67)58(18-13-38(25-53(58)68)44-28-43-47(63)23-39-21-40(62)27-46-55(39)56(43)45(31-61-46)57(44)15-4-5-16-57)17-12-36(42(35)30-50(51)66)22-48(64)49(65)29-41(37-14-19-60-54(59)26-37)34-9-8-32-6-2-3-7-33(32)20-34/h2-3,6-9,14,19-20,24,26,30,36,38-39,41,43-49,53,55-56,61,63-66,68H,4-5,10-11,13,15-16,18,21-23,25,27-29,31H2,1H3,(H2,59,60)/p+1,InChI=1S/C46H80O19/c1-20(2)22(9-8-21(3)29-33(52)34(53)40-45(29,5)14-11-28-44(4)13-10-23(47)31(50)30(44)24(48)16-46(28,40)57)12-15-60-41-35(54)32(51)26(18-62-41)64-43-37(56)39(59-7)27(19-63-43)65-42-36(55)38(58-6)25(49)17-61-42/h20-43,47-57H,8-19H2,1-7H3,InChI=1S/C46H80O19/c1-18(2)40(65-42-38(58)34(54)31(51)20(4)61-42)26(49)12-19(3)30-27(50)15-46(7)23-14-25(48)24-13-21(8-10-44(24,5)22(23)9-11-45(30,46)6)62-43-39(59)36(56)33(53)29(64-43)17-60-41-37(57)35(55)32(52)28(16-47)63-41/h18-43,47-59H,8-17H2,1-7H3 936.513611124,936.51574262009,936.5293803400002,936.5293803400002 CNP0277139,CNP0097158,CNP0436759,CNP0133119 C55H72N2O11,C58H70N3O8+,C46H80O19,C46H80O19 Steroids and steroid derivatives,nan,nan,nan O=C1OC(C=2C=COC2CC(C(O)CO)C3C=CC(CC3)C4NCNC4)C5(C)CCC6C78COC(=O)C9(CCCC9)C8OC(C)(C)C7C(=O)C(O)C6(C%10CCCC(CC=%11C=CC=CC%11)C%10)C%125OC1%12,O=C1CC2NCC3C4C(CC(C5CCC6(C#CC(C7=CC(O)=C(OC)C=C7CCC6=O)CC(O)C(O)CC(C8=CC=[NH+]C(N)=C8)C=9C=CC=%10C=CC=CC%10C9)C(O)C5)C%113CCCC%11)C(O)CC(C1)C24,OC1CCC2(C)C(C(O)CC3(O)C2CCC4(C)C(C(O)C(O)C34)C(C)CCC(CCOC5OCC(OC6OCC(OC7OCC(O)C(OC)C7O)C(OC)C6O)C(O)C5O)C(C)C)C1O,OCC1OC(OCC2OC(OC3CCC4(C)C(C3)C(O)CC5C4CCC6(C)C(C(O)CC56C)C(C)CC(O)C(OC7OC(C)C(O)C(O)C7O)C(C)C)C(O)C(O)C2O)C(O)C(O)C1O 2782,2782,2782,2782 0.8876132313942442,0.5562503669963389,1.0,0.9031474308570809 1.0 InChI=1S/C45H72O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,38-39,42-46,49-51H,3-4,9-10,15-16,21-23,25,27-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t38-,39?,42+,43-,44-,45-/m1/s1 CCMSLIB00005723380 nan nan 2816 1.0 nf_resume_cmd.sh0000644000000000000000000000117214516353403012723 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_parameters.yaml -w /data/nf_data/server/nf_work/13e0cc3fafd14f328197c0b45999abc8 -with-report /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_report.html -with-timeline /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/13e0cc3fafd14f328197c0b45999abc8/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/13e0cc3fafd14f328197c0b45999abc8 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000047314516353402015065 0ustar rootrootcomp: '11' create_time: 2023-10-25 20:03:32 PDT-0700 description: '' task: 13e0cc3fafd14f328197c0b45999abc8 taskid: b6d12e1e42b64ad6b20e7d38d5a4214b user_db: LIBRARYLOCATION/STRUCTURE/Chemwalker/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow workflowdisplay.yaml0000644000000000000000000000151314516353402013703 0ustar rootrootname: chemwalker_nextflow_workflow displayname: Chem Walker results Views: - name: random_walk_output displayname: Random walk structures tsv viewname: random_walk_output displaytype: datatable parameters: filename: nf_output/random_walk_output.tsv columns: - title: "Score" data: Score - title: "InChI" data: InChI - title: "FragmenterScore_Values" data: FragmenterScore_Values - title: "Identifier" data: Identifier - title: "plPeaks" data: plPeaks - name: random_walk_graphml displayname: Random walk structures graphml viewname: random_walk_graphml displaytype: download parameters: filename: nf_output/random_walk_output.graphml