Datasets:

complex_id
stringlengths
6
8
ligand_pdbqt_path
stringlengths
34
38
target_pdbqt_path
stringlengths
34
38
decoys_pdbqt_path
stringlengths
34
38
decoy_scores_csv_path
stringlengths
38
42
1V2S-BEN
data/1V/1V2S-BEN/1V2S-BEN_ligand.pdbqt
data/1V/1V2S-BEN/1V2S-BEN_target.pdbqt
data/1V/1V2S-BEN/1V2S-BEN_decoys.pdbqt
data/1V/1V2S-BEN/1V2S-BEN_decoy_scores.csv
1V5G-HTL
data/1V/1V5G-HTL/1V5G-HTL_ligand.pdbqt
data/1V/1V5G-HTL/1V5G-HTL_target.pdbqt
data/1V/1V5G-HTL/1V5G-HTL_decoys.pdbqt
data/1V/1V5G-HTL/1V5G-HTL_decoy_scores.csv
1VM1-TAZ
data/1V/1VM1-TAZ/1VM1-TAZ_ligand.pdbqt
data/1V/1VM1-TAZ/1VM1-TAZ_target.pdbqt
data/1V/1VM1-TAZ/1VM1-TAZ_decoys.pdbqt
data/1V/1VM1-TAZ/1VM1-TAZ_decoy_scores.csv
1V1A-ADP
data/1V/1V1A-ADP/1V1A-ADP_ligand.pdbqt
data/1V/1V1A-ADP/1V1A-ADP_target.pdbqt
data/1V/1V1A-ADP/1V1A-ADP_decoys.pdbqt
data/1V/1V1A-ADP/1V1A-ADP_decoy_scores.csv
1V2K-ZEN
data/1V/1V2K-ZEN/1V2K-ZEN_ligand.pdbqt
data/1V/1V2K-ZEN/1V2K-ZEN_target.pdbqt
data/1V/1V2K-ZEN/1V2K-ZEN_decoys.pdbqt
data/1V/1V2K-ZEN/1V2K-ZEN_decoy_scores.csv
1V7A-FRC
data/1V/1V7A-FRC/1V7A-FRC_ligand.pdbqt
data/1V/1V7A-FRC/1V7A-FRC_target.pdbqt
data/1V/1V7A-FRC/1V7A-FRC_decoys.pdbqt
data/1V/1V7A-FRC/1V7A-FRC_decoy_scores.csv
1VYS-FMN
data/1V/1VYS-FMN/1VYS-FMN_ligand.pdbqt
data/1V/1VYS-FMN/1VYS-FMN_target.pdbqt
data/1V/1VYS-FMN/1VYS-FMN_decoys.pdbqt
data/1V/1VYS-FMN/1VYS-FMN_decoy_scores.csv
1VJI-FMN
data/1V/1VJI-FMN/1VJI-FMN_ligand.pdbqt
data/1V/1VJI-FMN/1VJI-FMN_target.pdbqt
data/1V/1VJI-FMN/1VJI-FMN_decoys.pdbqt
data/1V/1VJI-FMN/1VJI-FMN_decoy_scores.csv
1V8B-NAD
data/1V/1V8B-NAD/1V8B-NAD_ligand.pdbqt
data/1V/1V8B-NAD/1V8B-NAD_target.pdbqt
data/1V/1V8B-NAD/1V8B-NAD_decoys.pdbqt
data/1V/1V8B-NAD/1V8B-NAD_decoy_scores.csv
1V40-O16
data/1V/1V40-O16/1V40-O16_ligand.pdbqt
data/1V/1V40-O16/1V40-O16_target.pdbqt
data/1V/1V40-O16/1V40-O16_decoys.pdbqt
data/1V/1V40-O16/1V40-O16_decoy_scores.csv
1VRN-UQ7
data/1V/1VRN-UQ7/1VRN-UQ7_ligand.pdbqt
data/1V/1VRN-UQ7/1VRN-UQ7_target.pdbqt
data/1V/1VRN-UQ7/1VRN-UQ7_decoys.pdbqt
data/1V/1VRN-UQ7/1VRN-UQ7_decoy_scores.csv
1V2X-SAM
data/1V/1V2X-SAM/1V2X-SAM_ligand.pdbqt
data/1V/1V2X-SAM/1V2X-SAM_target.pdbqt
data/1V/1V2X-SAM/1V2X-SAM_decoys.pdbqt
data/1V/1V2X-SAM/1V2X-SAM_decoy_scores.csv
1VE3-SAM
data/1V/1VE3-SAM/1VE3-SAM_ligand.pdbqt
data/1V/1VE3-SAM/1VE3-SAM_target.pdbqt
data/1V/1VE3-SAM/1VE3-SAM_decoys.pdbqt
data/1V/1VE3-SAM/1VE3-SAM_decoy_scores.csv
1VAH-NPO
data/1V/1VAH-NPO/1VAH-NPO_ligand.pdbqt
data/1V/1VAH-NPO/1VAH-NPO_target.pdbqt
data/1V/1VAH-NPO/1VAH-NPO_decoys.pdbqt
data/1V/1VAH-NPO/1VAH-NPO_decoy_scores.csv
1V2R-ANH
data/1V/1V2R-ANH/1V2R-ANH_ligand.pdbqt
data/1V/1V2R-ANH/1V2R-ANH_target.pdbqt
data/1V/1V2R-ANH/1V2R-ANH_decoys.pdbqt
data/1V/1V2R-ANH/1V2R-ANH_decoy_scores.csv
1VYR-TNF
data/1V/1VYR-TNF/1VYR-TNF_ligand.pdbqt
data/1V/1VYR-TNF/1VYR-TNF_target.pdbqt
data/1V/1VYR-TNF/1VYR-TNF_decoys.pdbqt
data/1V/1VYR-TNF/1VYR-TNF_decoy_scores.csv
1VF2-GTX
data/1V/1VF2-GTX/1VF2-GTX_ligand.pdbqt
data/1V/1VF2-GTX/1VF2-GTX_target.pdbqt
data/1V/1VF2-GTX/1VF2-GTX_decoys.pdbqt
data/1V/1VF2-GTX/1VF2-GTX_decoy_scores.csv
1V9A-SAH
data/1V/1V9A-SAH/1V9A-SAH_ligand.pdbqt
data/1V/1V9A-SAH/1V9A-SAH_target.pdbqt
data/1V/1V9A-SAH/1V9A-SAH_decoys.pdbqt
data/1V/1V9A-SAH/1V9A-SAH_decoy_scores.csv
1VSN-NFT
data/1V/1VSN-NFT/1VSN-NFT_ligand.pdbqt
data/1V/1VSN-NFT/1VSN-NFT_target.pdbqt
data/1V/1VSN-NFT/1VSN-NFT_decoys.pdbqt
data/1V/1VSN-NFT/1VSN-NFT_decoy_scores.csv
1V9A-FLC
data/1V/1V9A-FLC/1V9A-FLC_ligand.pdbqt
data/1V/1V9A-FLC/1V9A-FLC_target.pdbqt
data/1V/1V9A-FLC/1V9A-FLC_decoys.pdbqt
data/1V/1V9A-FLC/1V9A-FLC_decoy_scores.csv
1V5D-PIN
data/1V/1V5D-PIN/1V5D-PIN_ligand.pdbqt
data/1V/1V5D-PIN/1V5D-PIN_target.pdbqt
data/1V/1V5D-PIN/1V5D-PIN_decoys.pdbqt
data/1V/1V5D-PIN/1V5D-PIN_decoy_scores.csv
1V03-BGC
data/1V/1V03-BGC/1V03-BGC_ligand.pdbqt
data/1V/1V03-BGC/1V03-BGC_target.pdbqt
data/1V/1V03-BGC/1V03-BGC_decoys.pdbqt
data/1V/1V03-BGC/1V03-BGC_decoy_scores.csv
1V8L-APR
data/1V/1V8L-APR/1V8L-APR_ligand.pdbqt
data/1V/1V8L-APR/1V8L-APR_target.pdbqt
data/1V/1V8L-APR/1V8L-APR_decoys.pdbqt
data/1V/1V8L-APR/1V8L-APR_decoy_scores.csv
1VGV-UD1
data/1V/1VGV-UD1/1VGV-UD1_ligand.pdbqt
data/1V/1VGV-UD1/1VGV-UD1_target.pdbqt
data/1V/1VGV-UD1/1VGV-UD1_decoys.pdbqt
data/1V/1VGV-UD1/1VGV-UD1_decoy_scores.csv
1VZD-UFP
data/1V/1VZD-UFP/1VZD-UFP_ligand.pdbqt
data/1V/1VZD-UFP/1VZD-UFP_target.pdbqt
data/1V/1VZD-UFP/1VZD-UFP_decoys.pdbqt
data/1V/1VZD-UFP/1VZD-UFP_decoy_scores.csv
1VYQ-DUX
data/1V/1VYQ-DUX/1VYQ-DUX_ligand.pdbqt
data/1V/1VYQ-DUX/1VYQ-DUX_target.pdbqt
data/1V/1VYQ-DUX/1VYQ-DUX_decoys.pdbqt
data/1V/1VYQ-DUX/1VYQ-DUX_decoy_scores.csv
1VRQ-FMN
data/1V/1VRQ-FMN/1VRQ-FMN_ligand.pdbqt
data/1V/1VRQ-FMN/1VRQ-FMN_target.pdbqt
data/1V/1VRQ-FMN/1VRQ-FMN_decoys.pdbqt
data/1V/1VRQ-FMN/1VRQ-FMN_decoy_scores.csv
1V8S-AMP
data/1V/1V8S-AMP/1V8S-AMP_ligand.pdbqt
data/1V/1V8S-AMP/1V8S-AMP_target.pdbqt
data/1V/1V8S-AMP/1V8S-AMP_decoys.pdbqt
data/1V/1V8S-AMP/1V8S-AMP_decoy_scores.csv
1VFV-ANP
data/1V/1VFV-ANP/1VFV-ANP_ligand.pdbqt
data/1V/1VFV-ANP/1VFV-ANP_target.pdbqt
data/1V/1VFV-ANP/1VFV-ANP_decoys.pdbqt
data/1V/1VFV-ANP/1VFV-ANP_decoy_scores.csv
1VHW-ADN
data/1V/1VHW-ADN/1VHW-ADN_ligand.pdbqt
data/1V/1VHW-ADN/1VHW-ADN_target.pdbqt
data/1V/1VHW-ADN/1VHW-ADN_decoys.pdbqt
data/1V/1VHW-ADN/1VHW-ADN_decoy_scores.csv
1V0H-SHA
data/1V/1V0H-SHA/1V0H-SHA_ligand.pdbqt
data/1V/1V0H-SHA/1V0H-SHA_target.pdbqt
data/1V/1V0H-SHA/1V0H-SHA_decoys.pdbqt
data/1V/1V0H-SHA/1V0H-SHA_decoy_scores.csv
1VZE-CB3
data/1V/1VZE-CB3/1VZE-CB3_ligand.pdbqt
data/1V/1VZE-CB3/1VZE-CB3_target.pdbqt
data/1V/1VZE-CB3/1VZE-CB3_decoys.pdbqt
data/1V/1VZE-CB3/1VZE-CB3_decoy_scores.csv
1VYG-ACD
data/1V/1VYG-ACD/1VYG-ACD_ligand.pdbqt
data/1V/1VYG-ACD/1VYG-ACD_target.pdbqt
data/1V/1VYG-ACD/1VYG-ACD_decoys.pdbqt
data/1V/1VYG-ACD/1VYG-ACD_decoy_scores.csv
1V2P-ANH
data/1V/1V2P-ANH/1V2P-ANH_ligand.pdbqt
data/1V/1V2P-ANH/1V2P-ANH_target.pdbqt
data/1V/1V2P-ANH/1V2P-ANH_decoys.pdbqt
data/1V/1V2P-ANH/1V2P-ANH_decoy_scores.csv
1VRT-NVP
data/1V/1VRT-NVP/1VRT-NVP_ligand.pdbqt
data/1V/1VRT-NVP/1VRT-NVP_target.pdbqt
data/1V/1VRT-NVP/1VRT-NVP_decoys.pdbqt
data/1V/1VRT-NVP/1VRT-NVP_decoy_scores.csv
1VRP-ADP
data/1V/1VRP-ADP/1VRP-ADP_ligand.pdbqt
data/1V/1VRP-ADP/1VRP-ADP_target.pdbqt
data/1V/1VRP-ADP/1VRP-ADP_decoys.pdbqt
data/1V/1VRP-ADP/1VRP-ADP_decoy_scores.csv
1VRN-NS5
data/1V/1VRN-NS5/1VRN-NS5_ligand.pdbqt
data/1V/1VRN-NS5/1VRN-NS5_target.pdbqt
data/1V/1VRN-NS5/1VRN-NS5_decoys.pdbqt
data/1V/1VRN-NS5/1VRN-NS5_decoy_scores.csv
1VR0-3SL
data/1V/1VR0-3SL/1VR0-3SL_ligand.pdbqt
data/1V/1VR0-3SL/1VR0-3SL_target.pdbqt
data/1V/1VR0-3SL/1VR0-3SL_decoys.pdbqt
data/1V/1VR0-3SL/1VR0-3SL_decoy_scores.csv
1VJT-NAD
data/1V/1VJT-NAD/1VJT-NAD_ligand.pdbqt
data/1V/1VJT-NAD/1VJT-NAD_target.pdbqt
data/1V/1VJT-NAD/1VJT-NAD_decoys.pdbqt
data/1V/1VJT-NAD/1VJT-NAD_decoy_scores.csv
1V97-MTE
data/1V/1V97-MTE/1V97-MTE_ligand.pdbqt
data/1V/1V97-MTE/1V97-MTE_target.pdbqt
null
null
1VJY-460
data/1V/1VJY-460/1VJY-460_ligand.pdbqt
data/1V/1VJY-460/1VJY-460_target.pdbqt
data/1V/1VJY-460/1VJY-460_decoys.pdbqt
data/1V/1VJY-460/1VJY-460_decoy_scores.csv
1V3X-D76
data/1V/1V3X-D76/1V3X-D76_ligand.pdbqt
data/1V/1V3X-D76/1V3X-D76_target.pdbqt
data/1V/1V3X-D76/1V3X-D76_decoys.pdbqt
data/1V/1V3X-D76/1V3X-D76_decoy_scores.csv
1VFS-DCS
data/1V/1VFS-DCS/1VFS-DCS_ligand.pdbqt
data/1V/1VFS-DCS/1VFS-DCS_target.pdbqt
data/1V/1VFS-DCS/1VFS-DCS_decoys.pdbqt
data/1V/1VFS-DCS/1VFS-DCS_decoy_scores.csv
1ZOE-K25
data/1Z/1ZOE-K25/1ZOE-K25_ligand.pdbqt
data/1Z/1ZOE-K25/1ZOE-K25_target.pdbqt
data/1Z/1ZOE-K25/1ZOE-K25_decoys.pdbqt
data/1Z/1ZOE-K25/1ZOE-K25_decoy_scores.csv
1Z5A-ADP
data/1Z/1Z5A-ADP/1Z5A-ADP_ligand.pdbqt
data/1Z/1Z5A-ADP/1Z5A-ADP_target.pdbqt
data/1Z/1Z5A-ADP/1Z5A-ADP_decoys.pdbqt
data/1Z/1Z5A-ADP/1Z5A-ADP_decoy_scores.csv
1ZFK-NR2
data/1Z/1ZFK-NR2/1ZFK-NR2_ligand.pdbqt
data/1Z/1ZFK-NR2/1ZFK-NR2_target.pdbqt
data/1Z/1ZFK-NR2/1ZFK-NR2_decoys.pdbqt
data/1Z/1ZFK-NR2/1ZFK-NR2_decoy_scores.csv
1ZJP-DR4
data/1Z/1ZJP-DR4/1ZJP-DR4_ligand.pdbqt
data/1Z/1ZJP-DR4/1ZJP-DR4_target.pdbqt
data/1Z/1ZJP-DR4/1ZJP-DR4_decoys.pdbqt
data/1Z/1ZJP-DR4/1ZJP-DR4_decoy_scores.csv
1Z41-FMN
data/1Z/1Z41-FMN/1Z41-FMN_ligand.pdbqt
data/1Z/1Z41-FMN/1Z41-FMN_target.pdbqt
data/1Z/1Z41-FMN/1Z41-FMN_decoys.pdbqt
data/1Z/1Z41-FMN/1Z41-FMN_decoy_scores.csv
1Z82-G3P
data/1Z/1Z82-G3P/1Z82-G3P_ligand.pdbqt
data/1Z/1Z82-G3P/1Z82-G3P_target.pdbqt
data/1Z/1Z82-G3P/1Z82-G3P_decoys.pdbqt
data/1Z/1Z82-G3P/1Z82-G3P_decoy_scores.csv
1Z4N-GL1
data/1Z/1Z4N-GL1/1Z4N-GL1_ligand.pdbqt
data/1Z/1Z4N-GL1/1Z4N-GL1_target.pdbqt
data/1Z/1Z4N-GL1/1Z4N-GL1_decoys.pdbqt
data/1Z/1Z4N-GL1/1Z4N-GL1_decoy_scores.csv
1Z5M-LI8
data/1Z/1Z5M-LI8/1Z5M-LI8_ligand.pdbqt
data/1Z/1Z5M-LI8/1Z5M-LI8_target.pdbqt
data/1Z/1Z5M-LI8/1Z5M-LI8_decoys.pdbqt
data/1Z/1Z5M-LI8/1Z5M-LI8_decoy_scores.csv
1ZVL-ARG
data/1Z/1ZVL-ARG/1ZVL-ARG_ligand.pdbqt
data/1Z/1ZVL-ARG/1ZVL-ARG_target.pdbqt
data/1Z/1ZVL-ARG/1ZVL-ARG_decoys.pdbqt
data/1Z/1ZVL-ARG/1ZVL-ARG_decoy_scores.csv
1ZCB-GDP
data/1Z/1ZCB-GDP/1ZCB-GDP_ligand.pdbqt
data/1Z/1ZCB-GDP/1ZCB-GDP_target.pdbqt
data/1Z/1ZCB-GDP/1ZCB-GDP_decoys.pdbqt
data/1Z/1ZCB-GDP/1ZCB-GDP_decoy_scores.csv
1ZYT-MTN
data/1Z/1ZYT-MTN/1ZYT-MTN_ligand.pdbqt
data/1Z/1ZYT-MTN/1ZYT-MTN_target.pdbqt
data/1Z/1ZYT-MTN/1ZYT-MTN_decoys.pdbqt
data/1Z/1ZYT-MTN/1ZYT-MTN_decoy_scores.csv
1ZSB-AZM
data/1Z/1ZSB-AZM/1ZSB-AZM_ligand.pdbqt
data/1Z/1ZSB-AZM/1ZSB-AZM_target.pdbqt
data/1Z/1ZSB-AZM/1ZSB-AZM_decoys.pdbqt
data/1Z/1ZSB-AZM/1ZSB-AZM_decoy_scores.csv
1ZN9-AMP
data/1Z/1ZN9-AMP/1ZN9-AMP_ligand.pdbqt
data/1Z/1ZN9-AMP/1ZN9-AMP_target.pdbqt
data/1Z/1ZN9-AMP/1ZN9-AMP_decoys.pdbqt
data/1Z/1ZN9-AMP/1ZN9-AMP_decoy_scores.csv
1ZPZ-BUK
data/1Z/1ZPZ-BUK/1ZPZ-BUK_ligand.pdbqt
data/1Z/1ZPZ-BUK/1ZPZ-BUK_target.pdbqt
data/1Z/1ZPZ-BUK/1ZPZ-BUK_decoys.pdbqt
data/1Z/1ZPZ-BUK/1ZPZ-BUK_decoy_scores.csv
1Z5O-MTA
data/1Z/1Z5O-MTA/1Z5O-MTA_ligand.pdbqt
data/1Z/1Z5O-MTA/1Z5O-MTA_target.pdbqt
data/1Z/1Z5O-MTA/1Z5O-MTA_decoys.pdbqt
data/1Z/1Z5O-MTA/1Z5O-MTA_decoy_scores.csv
1ZWH-RDE
data/1Z/1ZWH-RDE/1ZWH-RDE_ligand.pdbqt
data/1Z/1ZWH-RDE/1ZWH-RDE_target.pdbqt
data/1Z/1ZWH-RDE/1ZWH-RDE_decoys.pdbqt
data/1Z/1ZWH-RDE/1ZWH-RDE_decoy_scores.csv
1ZSQ-PIB
data/1Z/1ZSQ-PIB/1ZSQ-PIB_ligand.pdbqt
data/1Z/1ZSQ-PIB/1ZSQ-PIB_target.pdbqt
data/1Z/1ZSQ-PIB/1ZSQ-PIB_decoys.pdbqt
data/1Z/1ZSQ-PIB/1ZSQ-PIB_decoy_scores.csv
1ZEJ-PE8
data/1Z/1ZEJ-PE8/1ZEJ-PE8_ligand.pdbqt
data/1Z/1ZEJ-PE8/1ZEJ-PE8_target.pdbqt
data/1Z/1ZEJ-PE8/1ZEJ-PE8_decoys.pdbqt
data/1Z/1ZEJ-PE8/1ZEJ-PE8_decoy_scores.csv
1ZPL-MAG
data/1Z/1ZPL-MAG/1ZPL-MAG_ligand.pdbqt
data/1Z/1ZPL-MAG/1ZPL-MAG_target.pdbqt
data/1Z/1ZPL-MAG/1ZPL-MAG_decoys.pdbqt
data/1Z/1ZPL-MAG/1ZPL-MAG_decoy_scores.csv
1ZNL-DE1
data/1Z/1ZNL-DE1/1ZNL-DE1_ligand.pdbqt
data/1Z/1ZNL-DE1/1ZNL-DE1_target.pdbqt
data/1Z/1ZNL-DE1/1ZNL-DE1_decoys.pdbqt
data/1Z/1ZNL-DE1/1ZNL-DE1_decoy_scores.csv
1ZB8-PE4
data/1Z/1ZB8-PE4/1ZB8-PE4_ligand.pdbqt
data/1Z/1ZB8-PE4/1ZB8-PE4_target.pdbqt
data/1Z/1ZB8-PE4/1ZB8-PE4_decoys.pdbqt
data/1Z/1ZB8-PE4/1ZB8-PE4_decoy_scores.csv
1ZXI-MCN
data/1Z/1ZXI-MCN/1ZXI-MCN_ligand.pdbqt
data/1Z/1ZXI-MCN/1ZXI-MCN_target.pdbqt
null
null
1ZZ3-3YP
data/1Z/1ZZ3-3YP/1ZZ3-3YP_ligand.pdbqt
data/1Z/1ZZ3-3YP/1ZZ3-3YP_target.pdbqt
data/1Z/1ZZ3-3YP/1ZZ3-3YP_decoys.pdbqt
data/1Z/1ZZ3-3YP/1ZZ3-3YP_decoy_scores.csv
1Z4I-UMP
data/1Z/1Z4I-UMP/1Z4I-UMP_ligand.pdbqt
data/1Z/1Z4I-UMP/1Z4I-UMP_target.pdbqt
data/1Z/1Z4I-UMP/1Z4I-UMP_decoys.pdbqt
data/1Z/1Z4I-UMP/1Z4I-UMP_decoy_scores.csv
1ZPR-UMP
data/1Z/1ZPR-UMP/1ZPR-UMP_ligand.pdbqt
data/1Z/1ZPR-UMP/1ZPR-UMP_target.pdbqt
data/1Z/1ZPR-UMP/1ZPR-UMP_decoys.pdbqt
data/1Z/1ZPR-UMP/1ZPR-UMP_decoy_scores.csv
1Z1H-HBB
data/1Z/1Z1H-HBB/1Z1H-HBB_ligand.pdbqt
data/1Z/1Z1H-HBB/1Z1H-HBB_target.pdbqt
data/1Z/1Z1H-HBB/1Z1H-HBB_decoys.pdbqt
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1ZZ2-B11
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1ZSK-421
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1ZZM-P33
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1ZYK-PRP
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1ZH6-4AF
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1Z2I-NAD
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1ZVL-H4B
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1ZZU-DP1
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